`` CSS entry in the returned style frame.
+
+ Parameters
+ ----------
+ df : object
+ DataFrame whose string cells may contain Rich markup.
+
+ Returns
+ -------
+ tuple[object, object | None]
+ ``(clean_df, style_df)`` where *style_df* is ``None`` when
+ no markup was found.
+ """
+ clean = df.copy()
+ styles = df.copy().astype(str)
+ found = False
+ for col in df.columns:
+ for idx in df.index:
+ val = str(df.at[idx, col])
+ m = _RICH_COLOR_RE.fullmatch(val)
+ if m:
+ tag, text = m.groups()
+ clean.at[idx, col] = text
+ styles.at[idx, col] = f'color: {tag}'
+ found = True
+ else:
+ styles.at[idx, col] = ''
+ return clean, styles if found else None
+
def _apply_styling(self, df: object, alignments: object, color: str) -> object:
"""
Build a configured Styler with alignments and base styles.
@@ -124,10 +164,14 @@ def _apply_styling(self, df: object, alignments: object, color: str) -> object:
object
A configured pandas Styler ready for display.
"""
+ df, color_styles = self._strip_rich_markup(df)
+
table_styles = self._build_base_styles(color)
header_alignment_styles = self._build_header_alignment_styles(df, alignments)
styler = df.style.format(precision=self.FLOAT_PRECISION)
+ if color_styles is not None:
+ styler = styler.apply(lambda _: color_styles, axis=None)
styler = styler.set_table_attributes('class="dataframe"') # For mkdocs-jupyter
styler = styler.set_table_styles(table_styles + header_alignment_styles)
diff --git a/src/easydiffraction/display/tablers/rich.py b/src/easydiffraction/display/tablers/rich.py
index 903b33ef8..8daafb6ba 100644
--- a/src/easydiffraction/display/tablers/rich.py
+++ b/src/easydiffraction/display/tablers/rich.py
@@ -61,11 +61,10 @@ def _to_html(table: Table) -> str:
tmp.print(table)
html = tmp.export_html(inline_styles=True)
# Remove margins inside pre blocks and adjust font size
- html = html.replace(
+ return html.replace(
' Table:
"""
diff --git a/src/easydiffraction/io/ascii.py b/src/easydiffraction/io/ascii.py
index 2ddd69e33..189926a16 100644
--- a/src/easydiffraction/io/ascii.py
+++ b/src/easydiffraction/io/ascii.py
@@ -217,12 +217,11 @@ def extract_metadata(
def load_numeric_block(data_path: str | Path) -> np.ndarray:
"""
- Load a numeric block from an ASCII file, skipping header lines.
+ Load a numeric block from an ASCII file, skipping non-numeric lines.
- Read the file and try ``numpy.loadtxt`` starting from the first
- line, then the second, etc., until the load succeeds. This allows
- files with an arbitrary number of non-numeric header lines to be
- parsed without prior knowledge of the format.
+ Each line is tested individually: lines whose whitespace-separated
+ tokens are all valid floats are kept; everything else (headers,
+ footers, comment lines) is silently discarded.
Parameters
----------
@@ -237,19 +236,25 @@ def load_numeric_block(data_path: str | Path) -> np.ndarray:
Raises
------
OSError
- If no contiguous numeric block can be found in the file.
+ If no numeric lines can be found in the file.
"""
data_path = Path(data_path)
lines = data_path.read_text().splitlines()
- last_error: Exception | None = None
- for start in range(len(lines)):
+ numeric_lines: list[str] = []
+ for line in lines:
+ tokens = line.split()
+ if not tokens:
+ continue
try:
- return np.loadtxt(StringIO('\n'.join(lines[start:])))
- except ValueError as e:
- last_error = e
-
- msg = f'Failed to read numeric data from {data_path}: {last_error}'
- raise OSError(
- msg,
- ) from last_error
+ for token in tokens:
+ float(token)
+ except ValueError:
+ continue
+ numeric_lines.append(line)
+
+ if not numeric_lines:
+ msg = f'Failed to read numeric data from {data_path}: no numeric lines found'
+ raise OSError(msg)
+
+ return np.loadtxt(StringIO('\n'.join(numeric_lines)))
diff --git a/src/easydiffraction/io/cif/serialize.py b/src/easydiffraction/io/cif/serialize.py
index a55361a58..c6a00e2c9 100644
--- a/src/easydiffraction/io/cif/serialize.py
+++ b/src/easydiffraction/io/cif/serialize.py
@@ -36,7 +36,6 @@ def format_value(value: object) -> str:
minimizer's finite-difference Jacobian probes (typically ~1e-8
relative) survive the float→string→float round-trip through CIF.
"""
- width = 12
precision = 8
# Converting
@@ -58,10 +57,10 @@ def format_value(value: object) -> str:
# Format floats with given precision
if isinstance(value, float):
- return f'{value:>{width}.{precision}f}'
- # Format strings right-aligned
+ return f'{value:.{precision}f}'
+ # Format strings as-is
if isinstance(value, str):
- return f'{value:>{width}s}'
+ return value
# Everything else: fallback
return str(value)
@@ -101,8 +100,10 @@ def format_param_value(param: object) -> str:
str
Formatted CIF value string.
"""
- is_free = getattr(param, 'free', False)
- is_constrained = getattr(param, 'constrained', False)
+ from easydiffraction.core.variable import Parameter # noqa: PLC0415
+
+ is_free = param.free if isinstance(param, Parameter) else False
+ is_constrained = param.constrained if isinstance(param, Parameter) else False
value = param.value # type: ignore[attr-defined]
if not is_free or is_constrained or not isinstance(value, (int, float)):
@@ -145,6 +146,46 @@ def category_item_to_cif(item: object) -> str:
return '\n'.join(lines)
+def _validate_loop_tags(
+ item: object,
+ header_tags: list[str],
+) -> None:
+ """Log an error if any row tag disagrees with *header_tags*."""
+ for col, p in enumerate(item.parameters):
+ tag = p._cif_handler.names[0] # type: ignore[attr-defined]
+ if tag != header_tags[col]:
+ log.error(
+ f'CIF tag mismatch in loop column {col}: '
+ f"header expects '{header_tags[col]}', "
+ f"row has '{tag}'",
+ exc_type=ValueError,
+ )
+
+
+def _emit_loop_rows(
+ items: list,
+ row_fn: object,
+ header_tags: list[str],
+ max_display: int | None,
+) -> list[str]:
+ """Build formatted rows, optionally truncated."""
+ lines: list[str] = []
+ if max_display is not None and len(items) > max_display:
+ half = max_display // 2
+ for item in items[:half]:
+ _validate_loop_tags(item, header_tags)
+ lines.append(' '.join(row_fn(item)))
+ lines.append('...')
+ for item in items[-half:]:
+ _validate_loop_tags(item, header_tags)
+ lines.append(' '.join(row_fn(item)))
+ else:
+ for item in items:
+ _validate_loop_tags(item, header_tags)
+ lines.append(' '.join(row_fn(item)))
+ return lines
+
+
def category_collection_to_cif(
collection: object,
max_display: int | None = None,
@@ -171,33 +212,34 @@ def category_collection_to_cif(
if not len(collection):
return ''
+ # Allow collections to conditionally suppress CIF output
+ skip = getattr(collection, '_skip_cif_serialization', None)
+ if skip is not None and skip():
+ return ''
+
lines: list[str] = []
- # Header
+ # Header — use first item's CIF tag names as the canonical columns
first_item = next(iter(collection.values()))
lines.append('loop_')
+ header_tags: list[str] = []
for p in first_item.parameters:
tags = p._cif_handler.names # type: ignore[attr-defined]
+ header_tags.append(tags[0])
lines.append(tags[0])
- # Rows
- # Limit number of displayed rows if requested
- if max_display is not None and len(collection) > max_display:
- half_display = max_display // 2
- for i in range(half_display):
- item = list(collection.values())[i]
- row_vals = [format_param_value(p) for p in item.parameters]
- lines.append(' '.join(row_vals))
- lines.append('...')
- for i in range(-half_display, 0):
- item = list(collection.values())[i]
- row_vals = [format_param_value(p) for p in item.parameters]
- lines.append(' '.join(row_vals))
- # No limit
- else:
- for item in collection.values():
- row_vals = [format_param_value(p) for p in item.parameters]
- lines.append(' '.join(row_vals))
+ # Allow collections to customise per-item row formatting
+ row_hook = getattr(collection, '_format_cif_row', None)
+
+ def _row(item: object) -> list[str]:
+ if row_hook is not None:
+ override = row_hook(item)
+ if override is not None:
+ return override
+ return [format_param_value(p) for p in item.parameters]
+
+ items = list(collection.values())
+ lines.extend(_emit_loop_rows(items, _row, header_tags, max_display))
return '\n'.join(lines)
diff --git a/src/easydiffraction/project/project.py b/src/easydiffraction/project/project.py
index e4e15f80e..c22ea2024 100644
--- a/src/easydiffraction/project/project.py
+++ b/src/easydiffraction/project/project.py
@@ -387,6 +387,7 @@ def save(self) -> None:
def save_as(
self,
dir_path: str,
+ *,
temporary: bool = False,
) -> None:
"""Save the project into a new directory."""
diff --git a/src/easydiffraction/summary/summary.py b/src/easydiffraction/summary/summary.py
index ea46bc63e..dfe3cbcba 100644
--- a/src/easydiffraction/summary/summary.py
+++ b/src/easydiffraction/summary/summary.py
@@ -107,7 +107,7 @@ def show_crystallographic_data(self) -> None:
f'{site.fract_y.value:.5f}',
f'{site.fract_z.value:.5f}',
f'{site.occupancy.value:.5f}',
- f'{site.b_iso.value:.5f}',
+ f'{site.adp_iso.value:.5f}',
]
for site in model.atom_sites
]
diff --git a/src/easydiffraction/utils/utils.py b/src/easydiffraction/utils/utils.py
index 88bdede11..838868b63 100644
--- a/src/easydiffraction/utils/utils.py
+++ b/src/easydiffraction/utils/utils.py
@@ -73,7 +73,7 @@ def _fetch_data_index() -> dict:
_validate_url(index_url)
# macOS: sha256sum index.json
- index_hash = 'sha256:af64483b9e0941af56d582b9d50285b8404e3d10a103d8696cddf3850ee2b660'
+ index_hash = 'sha256:b73db869debfe56ee776920644bfd28704885e8287ec7edb556e6ad7335cfe36'
destination_dirname = 'easydiffraction'
destination_fname = 'data-index.json'
cache_dir = pooch.os_cache(destination_dirname)
@@ -125,6 +125,7 @@ def _fetch_tutorials_index() -> dict:
def download_data(
id: int | str,
destination: str = 'data',
+ *,
overwrite: bool = False,
) -> str:
"""
@@ -381,6 +382,7 @@ def list_tutorials() -> None:
def download_tutorial(
id: int | str,
destination: str = 'tutorials',
+ *,
overwrite: bool = False,
) -> str:
"""
@@ -455,6 +457,7 @@ def download_tutorial(
def download_all_tutorials(
destination: str = 'tutorials',
+ *,
overwrite: bool = False,
) -> list[str]:
"""
@@ -676,9 +679,7 @@ def twotheta_to_d(twotheta: object, wavelength: float) -> object:
theta_rad = np.radians(twotheta / 2)
# Calculate d-spacing using Bragg's law
- d = wavelength / (2 * np.sin(theta_rad))
-
- return d
+ return wavelength / (2 * np.sin(theta_rad))
def sin_theta_over_lambda_to_d_spacing(sin_theta_over_lambda: object) -> object:
@@ -699,8 +700,7 @@ def sin_theta_over_lambda_to_d_spacing(sin_theta_over_lambda: object) -> object:
with np.errstate(divide='ignore', invalid='ignore'):
d = 1 / (2 * sin_theta_over_lambda)
# Set non-positive inputs to NaN
- d = np.where(sin_theta_over_lambda > 0, d, np.nan)
- return d
+ return np.where(sin_theta_over_lambda > 0, d, np.nan)
def str_to_ufloat(s: str | None, default: float | None = None) -> UFloat:
diff --git a/tests/functional/test_adp_switching.py b/tests/functional/test_adp_switching.py
new file mode 100644
index 000000000..5715219ed
--- /dev/null
+++ b/tests/functional/test_adp_switching.py
@@ -0,0 +1,244 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+"""Functional tests for ADP type switching workflows."""
+
+from __future__ import annotations
+
+import math
+
+import pytest
+
+from easydiffraction import Project
+
+_FACTOR = 8.0 * math.pi**2
+
+
+def _make_project_with_structure():
+ """Build a project with a simple cubic structure."""
+ Project._loading = True
+ try:
+ project = Project()
+ finally:
+ Project._loading = False
+ project.structures.create(name='cubic')
+ s = project.structures['cubic']
+ s.space_group.name_h_m = 'P m -3 m'
+ s.cell.length_a = 3.89
+ s.atom_sites.create(
+ label='A',
+ type_symbol='La',
+ fract_x=0,
+ fract_y=0,
+ fract_z=0,
+ wyckoff_letter='a',
+ adp_iso=0.5,
+ )
+ s.atom_sites.create(
+ label='B',
+ type_symbol='Co',
+ fract_x=0.5,
+ fract_y=0.5,
+ fract_z=0.5,
+ wyckoff_letter='b',
+ adp_iso=0.3,
+ )
+ return project
+
+
+# ------------------------------------------------------------------
+# ADP type switching: value correctness
+# ------------------------------------------------------------------
+
+
+class TestAdpTypeSwitchingValues:
+ def test_biso_to_bani_preserves_value(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Bani'
+ aniso = s.atom_site_aniso['A']
+ assert aniso.adp_11.value == pytest.approx(0.5)
+ assert aniso.adp_22.value == pytest.approx(0.5)
+ assert aniso.adp_33.value == pytest.approx(0.5)
+ assert aniso.adp_12.value == pytest.approx(0.0)
+
+ def test_biso_to_uiso_converts(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uiso'
+ expected = 0.5 / _FACTOR
+ assert s.atom_sites['A'].adp_iso.value == pytest.approx(expected)
+
+ def test_biso_to_uani_converts_and_seeds(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uani'
+ aniso = s.atom_site_aniso['A']
+ expected = 0.5 / _FACTOR
+ assert aniso.adp_11.value == pytest.approx(expected)
+ assert aniso.adp_22.value == pytest.approx(expected)
+ assert aniso.adp_33.value == pytest.approx(expected)
+
+ def test_uiso_to_biso_converts(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uiso'
+ u_val = s.atom_sites['A'].adp_iso.value
+ s.atom_sites['A'].adp_type = 'Biso'
+ assert s.atom_sites['A'].adp_iso.value == pytest.approx(u_val * _FACTOR)
+
+ def test_uani_to_bani_converts_tensor(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uani'
+ u11 = s.atom_site_aniso['A'].adp_11.value
+ s.atom_sites['A'].adp_type = 'Bani'
+ b11 = s.atom_site_aniso['A'].adp_11.value
+ assert b11 == pytest.approx(u11 * _FACTOR)
+
+ def test_bani_to_uani_converts_tensor(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Bani'
+ b11 = s.atom_site_aniso['A'].adp_11.value
+ s.atom_sites['A'].adp_type = 'Uani'
+ u11 = s.atom_site_aniso['A'].adp_11.value
+ assert u11 == pytest.approx(b11 / _FACTOR)
+
+
+# ------------------------------------------------------------------
+# Round trips
+# ------------------------------------------------------------------
+
+
+class TestAdpRoundTrips:
+ def test_biso_bani_biso(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Bani'
+ s.atom_sites['A'].adp_type = 'Biso'
+ assert s.atom_sites['A'].adp_iso.value == pytest.approx(0.5)
+
+ def test_biso_uani_biso(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uani'
+ s.atom_sites['A'].adp_type = 'Biso'
+ assert s.atom_sites['A'].adp_iso.value == pytest.approx(0.5)
+
+ def test_uiso_uani_uiso(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uiso'
+ u_val = s.atom_sites['A'].adp_iso.value
+ s.atom_sites['A'].adp_type = 'Uani'
+ s.atom_sites['A'].adp_type = 'Uiso'
+ assert s.atom_sites['A'].adp_iso.value == pytest.approx(u_val)
+
+ def test_biso_uiso_biso(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uiso'
+ s.atom_sites['A'].adp_type = 'Biso'
+ assert s.atom_sites['A'].adp_iso.value == pytest.approx(0.5)
+
+ def test_full_cycle_biso_uiso_uani_bani_biso(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uiso'
+ s.atom_sites['A'].adp_type = 'Uani'
+ s.atom_sites['A'].adp_type = 'Bani'
+ s.atom_sites['A'].adp_type = 'Biso'
+ assert s.atom_sites['A'].adp_iso.value == pytest.approx(0.5)
+
+
+# ------------------------------------------------------------------
+# Mixed ADP types in the same structure
+# ------------------------------------------------------------------
+
+
+class TestMixedAdpTypes:
+ def test_mixed_types_coexist(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uani' # Auto-changed to Bani by next line
+ s.atom_sites['B'].adp_type = 'Biso'
+ assert s.atom_sites['A'].adp_type.value == 'Bani'
+ assert s.atom_sites['B'].adp_type.value == 'Biso'
+
+ def test_mixed_cif_has_question_marks_for_iso(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Bani'
+ cif = s.atom_site_aniso.as_cif
+ # A is Bani → numerical values
+ # B is Biso → ? markers
+ lines = cif.strip().split('\n')
+ data_lines = [l for l in lines if not l.startswith(('loop_', '_atom_site_aniso'))]
+ b_line = next(l for l in data_lines if 'B ' in l or l.startswith('B '))
+ assert '?' in b_line
+
+ def test_all_iso_suppresses_aniso_cif(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ cif = s.atom_site_aniso.as_cif
+ assert cif == ''
+
+ def test_adp_iso_syncs_from_aniso_on_update(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Bani'
+ # In P m -3 m, Wyckoff 'a' constrains U11=U22=U33, U12=U13=U23=0
+ # so any set of diagonal values collapses to U11 after update
+ s.atom_site_aniso['A'].adp_11 = 0.3
+ s.atom_site_aniso['A'].adp_22 = 0.6
+ s.atom_site_aniso['A'].adp_33 = 0.9
+ s._update_categories()
+ # After symmetry constraints: all diags = 0.3 (first value wins)
+ aniso = s.atom_site_aniso['A']
+ assert aniso.adp_11.value == pytest.approx(aniso.adp_22.value)
+ assert aniso.adp_11.value == pytest.approx(aniso.adp_33.value)
+ # adp_iso should match the constrained diagonal mean
+ expected = (aniso.adp_11.value + aniso.adp_22.value + aniso.adp_33.value) / 3.0
+ assert s.atom_sites['A'].adp_iso.value == pytest.approx(expected)
+
+ def test_adp_iso_unchanged_for_iso_atom_on_update(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Bani'
+ s._update_categories()
+ # B stays Biso → its adp_iso should not change
+ assert s.atom_sites['B'].adp_iso.value == pytest.approx(0.3)
+
+
+# ------------------------------------------------------------------
+# CIF name selection based on ADP type
+# ------------------------------------------------------------------
+
+
+class TestCifNamesByAdpType:
+ def test_biso_uses_b_names(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ site = s.atom_sites['A']
+ assert '_atom_site.B_iso_or_equiv' in site._adp_iso._cif_handler.names[0]
+
+ def test_uiso_uses_u_names(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uiso'
+ site = s.atom_sites['A']
+ assert '_atom_site.U_iso_or_equiv' in site._adp_iso._cif_handler.names[0]
+
+ def test_bani_uses_b_aniso_names(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Bani'
+ aniso = s.atom_site_aniso['A']
+ assert aniso._adp_11._cif_handler.names[0] == '_atom_site_aniso.B_11'
+
+ def test_uani_uses_u_aniso_names(self):
+ project = _make_project_with_structure()
+ s = project.structures['cubic']
+ s.atom_sites['A'].adp_type = 'Uani'
+ aniso = s.atom_site_aniso['A']
+ assert aniso._adp_11._cif_handler.names[0] == '_atom_site_aniso.U_11'
diff --git a/tests/functional/test_experiment_workflow.py b/tests/functional/test_experiment_workflow.py
index ffc3da25b..9fd1ef617 100644
--- a/tests/functional/test_experiment_workflow.py
+++ b/tests/functional/test_experiment_workflow.py
@@ -34,7 +34,7 @@ def _make_project_with_experiment():
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.5,
+ adp_iso=0.5,
)
# Add experiment from data file
diff --git a/tests/functional/test_fitting_workflow.py b/tests/functional/test_fitting_workflow.py
index 9250bd9d9..3fde95dde 100644
--- a/tests/functional/test_fitting_workflow.py
+++ b/tests/functional/test_fitting_workflow.py
@@ -35,7 +35,7 @@ def _make_fit_ready_project():
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.5,
+ adp_iso=0.5,
)
s.atom_sites.create(
label='Ba',
@@ -45,7 +45,7 @@ def _make_fit_ready_project():
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.5,
+ adp_iso=0.5,
)
s.atom_sites.create(
label='Co',
@@ -54,7 +54,7 @@ def _make_fit_ready_project():
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.5,
+ adp_iso=0.5,
)
s.atom_sites.create(
label='O',
@@ -63,7 +63,7 @@ def _make_fit_ready_project():
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='c',
- b_iso=0.5,
+ adp_iso=0.5,
)
# Experiment
@@ -100,7 +100,7 @@ def test_create_alias(self):
s = project.structures['lbco']
project.analysis.aliases.create(
label='biso_La',
- param=s.atom_sites['La'].b_iso,
+ param=s.atom_sites['La'].adp_iso,
)
assert len(project.analysis.aliases) == 1
@@ -109,11 +109,11 @@ def test_create_multiple_aliases(self):
s = project.structures['lbco']
project.analysis.aliases.create(
label='biso_La',
- param=s.atom_sites['La'].b_iso,
+ param=s.atom_sites['La'].adp_iso,
)
project.analysis.aliases.create(
label='biso_Ba',
- param=s.atom_sites['Ba'].b_iso,
+ param=s.atom_sites['Ba'].adp_iso,
)
assert len(project.analysis.aliases) == 2
@@ -124,11 +124,11 @@ def test_create_constraint(self):
s = project.structures['lbco']
project.analysis.aliases.create(
label='biso_La',
- param=s.atom_sites['La'].b_iso,
+ param=s.atom_sites['La'].adp_iso,
)
project.analysis.aliases.create(
label='biso_Ba',
- param=s.atom_sites['Ba'].b_iso,
+ param=s.atom_sites['Ba'].adp_iso,
)
project.analysis.constraints.create(
expression='biso_Ba = biso_La',
@@ -162,16 +162,16 @@ def test_fit_updates_parameter_values(self):
def test_fit_with_constraints(self):
project = _make_fit_ready_project()
s = project.structures['lbco']
- s.atom_sites['La'].b_iso.free = True
- s.atom_sites['Ba'].b_iso.free = True
+ s.atom_sites['La'].adp_iso.free = True
+ s.atom_sites['Ba'].adp_iso.free = True
project.analysis.aliases.create(
label='biso_La',
- param=s.atom_sites['La'].b_iso,
+ param=s.atom_sites['La'].adp_iso,
)
project.analysis.aliases.create(
label='biso_Ba',
- param=s.atom_sites['Ba'].b_iso,
+ param=s.atom_sites['Ba'].adp_iso,
)
project.analysis.constraints.create(
expression='biso_Ba = biso_La',
@@ -180,6 +180,6 @@ def test_fit_with_constraints(self):
project.analysis.fit(verbosity='silent')
assert project.analysis.fit_results.success is True
# Constrained params should be equal after fitting
- la_biso = s.atom_sites['La'].b_iso.value
- ba_biso = s.atom_sites['Ba'].b_iso.value
+ la_biso = s.atom_sites['La'].adp_iso.value
+ ba_biso = s.atom_sites['Ba'].adp_iso.value
assert la_biso == pytest.approx(ba_biso, rel=1e-3)
diff --git a/tests/functional/test_structure_workflow.py b/tests/functional/test_structure_workflow.py
index 4ed2da3f6..23ac232e6 100644
--- a/tests/functional/test_structure_workflow.py
+++ b/tests/functional/test_structure_workflow.py
@@ -77,7 +77,7 @@ def test_create_atom_site(self):
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=0.5,
+ adp_iso=0.5,
)
assert len(s.atom_sites) == 1
@@ -92,11 +92,11 @@ def test_access_atom_site_by_label(self):
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=0.5,
+ adp_iso=0.5,
)
atom = s.atom_sites['La']
assert atom.fract_x.value == pytest.approx(0)
- assert atom.b_iso.value == pytest.approx(0.5)
+ assert atom.adp_iso.value == pytest.approx(0.5)
def test_atom_site_fract_is_fittable(self):
project = _make_project()
@@ -109,7 +109,7 @@ def test_atom_site_fract_is_fittable(self):
fract_y=0.2,
fract_z=0.3,
wyckoff_letter='a',
- b_iso=0.5,
+ adp_iso=0.5,
)
s.atom_sites['La'].fract_x.free = True
assert s.atom_sites['La'].fract_x.free is True
@@ -125,7 +125,7 @@ def test_multiple_atom_sites(self):
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=0.5,
+ adp_iso=0.5,
)
s.atom_sites.create(
label='O',
@@ -134,6 +134,6 @@ def test_multiple_atom_sites(self):
fract_y=0.5,
fract_z=0,
wyckoff_letter='c',
- b_iso=0.3,
+ adp_iso=0.3,
)
assert len(s.atom_sites) == 2
diff --git a/tests/functional/test_switchable_categories.py b/tests/functional/test_switchable_categories.py
index 9b1301520..f24c6232e 100644
--- a/tests/functional/test_switchable_categories.py
+++ b/tests/functional/test_switchable_categories.py
@@ -31,17 +31,17 @@ def _make_project_with_experiment():
class TestAnalysisSwitchableCategories:
- def test_aliases_type_default(self):
+ def test_aliases_default(self):
project = _make_project_with_experiment()
- assert project.analysis.aliases_type is not None
+ assert project.analysis.aliases is not None
- def test_constraints_type_default(self):
+ def test_constraints_default(self):
project = _make_project_with_experiment()
- assert project.analysis.constraints_type is not None
+ assert project.analysis.constraints is not None
- def test_fit_mode_type_default(self):
+ def test_fit_mode_default(self):
project = _make_project_with_experiment()
- assert project.analysis.fit_mode_type is not None
+ assert project.analysis.fit_mode is not None
def test_minimizer_default(self):
project = _make_project_with_experiment()
diff --git a/tests/integration/fitting/conftest.py b/tests/integration/fitting/conftest.py
index 83be2e17d..851576140 100644
--- a/tests/integration/fitting/conftest.py
+++ b/tests/integration/fitting/conftest.py
@@ -29,7 +29,7 @@ def lbco_fitted_project():
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.1,
+ adp_iso=0.1,
)
model.atom_sites.create(
label='Ba',
@@ -39,7 +39,7 @@ def lbco_fitted_project():
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.1,
+ adp_iso=0.1,
)
model.atom_sites.create(
label='Co',
@@ -48,7 +48,7 @@ def lbco_fitted_project():
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.1,
+ adp_iso=0.1,
)
model.atom_sites.create(
label='O',
@@ -57,7 +57,7 @@ def lbco_fitted_project():
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='c',
- b_iso=0.1,
+ adp_iso=0.1,
)
data_path = download_data(id=3, destination=TEMP_DIR)
diff --git a/tests/integration/fitting/test_analysis_display.py b/tests/integration/fitting/test_analysis_display.py
index 7c7b1da39..d01521067 100644
--- a/tests/integration/fitting/test_analysis_display.py
+++ b/tests/integration/fitting/test_analysis_display.py
@@ -68,24 +68,6 @@ def test_show_available_minimizers(lbco_fitted_project):
Analysis.show_available_minimizers()
-def test_show_supported_aliases_types(lbco_fitted_project):
- project = lbco_fitted_project
- project.analysis.show_supported_aliases_types()
- project.analysis.show_current_aliases_type()
-
-
-def test_show_supported_constraints_types(lbco_fitted_project):
- project = lbco_fitted_project
- project.analysis.show_supported_constraints_types()
- project.analysis.show_current_constraints_type()
-
-
-def test_show_supported_fit_mode_types(lbco_fitted_project):
- project = lbco_fitted_project
- project.analysis.show_supported_fit_mode_types()
- project.analysis.show_current_fit_mode_type()
-
-
def test_fit_results_attributes(lbco_fitted_project):
project = lbco_fitted_project
results = project.analysis.fit_results
diff --git a/tests/integration/fitting/test_aniso_adp_fitting.py b/tests/integration/fitting/test_aniso_adp_fitting.py
new file mode 100644
index 000000000..8daa6350a
--- /dev/null
+++ b/tests/integration/fitting/test_aniso_adp_fitting.py
@@ -0,0 +1,106 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+"""Integration tests for anisotropic ADP fitting (Tb2Ti2O7, HEiDi)."""
+
+import tempfile
+
+import pytest
+
+import easydiffraction as ed
+
+TEMP_DIR = tempfile.gettempdir()
+
+
+def _setup_tbti_project():
+ """Create a Tb2Ti2O7 single-crystal project ready for fitting."""
+ project = ed.Project()
+
+ model_path = ed.download_data(id=20, destination=TEMP_DIR)
+ project.structures.add_from_cif_path(model_path)
+
+ data_path = ed.download_data(id=19, destination=TEMP_DIR)
+ project.experiments.add_from_data_path(
+ name='heidi',
+ data_path=data_path,
+ sample_form='single crystal',
+ beam_mode='constant wavelength',
+ radiation_probe='neutron',
+ )
+ experiment = project.experiments['heidi']
+ experiment.linked_crystal.id = 'tbti'
+ experiment.linked_crystal.scale = 1.0
+ experiment.instrument.setup_wavelength = 0.793
+ experiment.extinction.mosaicity = 35000
+ experiment.extinction.radius = 10
+
+ return project
+
+
+@pytest.mark.fast
+def test_iso_then_aniso_fit() -> None:
+ """Fit Uiso first, then switch to Uani and fit again."""
+ project = _setup_tbti_project()
+ s = project.structures['tbti']
+ e = project.experiments['heidi']
+
+ # Step 1: Set all atoms to Uiso with zero starting values
+ for name in ('Tb', 'Ti', 'O1', 'O2'):
+ s.atom_sites[name].adp_type = 'Uiso'
+ s.atom_sites[name].adp_iso = 0.0
+
+ # Free parameters for isotropic fit
+ s.atom_sites['O1'].fract_x.free = True
+ s.atom_sites['Ti'].occupancy.free = True
+ s.atom_sites['O1'].occupancy.free = True
+ s.atom_sites['O2'].occupancy.free = True
+ for name in ('Tb', 'Ti', 'O1', 'O2'):
+ s.atom_sites[name].adp_iso.free = True
+ e.linked_crystal.scale.free = True
+ e.extinction.radius.free = True
+
+ # Fit isotropic
+ project.analysis.fit(verbosity='silent')
+ chi2_iso = project.analysis.fit_results.reduced_chi_square
+ assert chi2_iso < 20.0
+
+ # Record iso values
+ u_iso_tb = s.atom_sites['Tb'].adp_iso.value
+ assert u_iso_tb > 0.0
+
+ # Step 2: Switch Tb, Ti, O1 to Uani (O2 stays Uiso)
+ for name in ('Tb', 'Ti', 'O1'):
+ s.atom_sites[name].adp_type = 'Uani'
+
+ # Free anisotropic parameters
+ s.atom_site_aniso['Tb'].adp_11.free = True
+ s.atom_site_aniso['Tb'].adp_12.free = True
+ s.atom_site_aniso['Ti'].adp_11.free = True
+ s.atom_site_aniso['Ti'].adp_12.free = True
+ s.atom_site_aniso['O1'].adp_11.free = True
+ s.atom_site_aniso['O1'].adp_22.free = True
+ s.atom_site_aniso['O1'].adp_23.free = True
+
+ # Fit anisotropic
+ project.analysis.fit(verbosity='silent')
+ chi2_aniso = project.analysis.fit_results.reduced_chi_square
+
+ # Anisotropic fit should improve (or at least match) chi2
+ assert chi2_aniso < chi2_iso + 1.0
+ assert chi2_aniso < 10.0
+
+ # Aniso tensor should have non-zero off-diagonal for Tb
+ assert abs(s.atom_site_aniso['Tb'].adp_12.value) > 0.0001
+
+ # O2 should still be Uiso
+ assert s.atom_sites['O2'].adp_type.value == 'Uiso'
+
+ # CIF should show ? for O2 in aniso loop
+ cif = s.atom_site_aniso.as_cif
+ lines = cif.strip().split('\n')
+ o2_lines = [l for l in lines if l.strip().startswith('O2')]
+ assert len(o2_lines) == 1
+ assert '?' in o2_lines[0]
+
+
+if __name__ == '__main__':
+ test_iso_then_aniso_fit()
diff --git a/tests/integration/fitting/test_cif_round_trip.py b/tests/integration/fitting/test_cif_round_trip.py
index 4ff5c02d1..17a5bff81 100644
--- a/tests/integration/fitting/test_cif_round_trip.py
+++ b/tests/integration/fitting/test_cif_round_trip.py
@@ -265,7 +265,7 @@ def test_structure_cif_round_trip_preserves_parameters() -> None:
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.5,
+ adp_iso=0.5,
)
original.atom_sites.create(
label='Co',
@@ -274,7 +274,7 @@ def test_structure_cif_round_trip_preserves_parameters() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.5,
+ adp_iso=0.5,
)
original.atom_sites.create(
label='O',
@@ -283,7 +283,7 @@ def test_structure_cif_round_trip_preserves_parameters() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='c',
- b_iso=0.5,
+ adp_iso=0.5,
)
# Apply symmetry constraints before serialisation
original._update_categories()
@@ -315,8 +315,8 @@ def test_structure_cif_round_trip_preserves_parameters() -> None:
err_msg=f'fract_x mismatch for {label}',
)
assert_almost_equal(
- loaded_site.b_iso.value,
- orig_site.b_iso.value,
+ loaded_site.adp_iso.value,
+ orig_site.adp_iso.value,
decimal=4,
- err_msg=f'b_iso mismatch for {label}',
+ err_msg=f'adp_iso mismatch for {label}',
)
diff --git a/tests/integration/fitting/test_exploration_help.py b/tests/integration/fitting/test_exploration_help.py
index ba41ff1be..dbb5fc724 100644
--- a/tests/integration/fitting/test_exploration_help.py
+++ b/tests/integration/fitting/test_exploration_help.py
@@ -46,17 +46,11 @@ def test_structure_switchable_category_types(lbco_fitted_project):
project = lbco_fitted_project
model = project.structures['lbco']
# Cell
- model.show_supported_cell_types()
- model.show_current_cell_type()
- assert isinstance(model.cell_type, str)
+ assert model.cell is not None
# Space group
- model.show_supported_space_group_types()
- model.show_current_space_group_type()
- assert isinstance(model.space_group_type, str)
+ assert model.space_group is not None
# Atom sites
- model.show_supported_atom_sites_types()
- model.show_current_atom_sites_type()
- assert isinstance(model.atom_sites_type, str)
+ assert model.atom_sites is not None
def test_experiment_help(lbco_fitted_project):
@@ -83,9 +77,7 @@ def test_experiment_switchable_category_types(lbco_fitted_project):
project = lbco_fitted_project
expt = project.experiments['hrpt']
# Instrument
- expt.show_supported_instrument_types()
- expt.show_current_instrument_type()
- assert isinstance(expt.instrument_type, str)
+ assert expt.instrument is not None
# Background
expt.show_supported_background_types()
expt.show_current_background_type()
@@ -95,17 +87,13 @@ def test_experiment_switchable_category_types(lbco_fitted_project):
expt.show_current_peak_profile_type()
assert isinstance(expt.peak_profile_type, str)
# Linked phases
- expt.show_supported_linked_phases_types()
- expt.show_current_linked_phases_type()
- assert isinstance(expt.linked_phases_type, str)
+ assert expt.linked_phases is not None
# Calculator
expt.show_supported_calculator_types()
expt.show_current_calculator_type()
assert isinstance(expt.calculator_type, str)
# Diffrn
- expt.show_supported_diffrn_types()
- expt.show_current_diffrn_type()
- assert isinstance(expt.diffrn_type, str)
+ assert expt.diffrn is not None
def test_experiment_data_info(lbco_fitted_project):
diff --git a/tests/integration/fitting/test_multi.py b/tests/integration/fitting/test_multi.py
index 6b1a0c8ff..b25840f50 100644
--- a/tests/integration/fitting/test_multi.py
+++ b/tests/integration/fitting/test_multi.py
@@ -27,7 +27,7 @@ def test_single_fit_neutron_pd_tof_mcstas_lbco_si() -> None:
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=0.2,
+ adp_iso=0.2,
occupancy=0.5,
)
model_1.atom_sites.create(
@@ -37,7 +37,7 @@ def test_single_fit_neutron_pd_tof_mcstas_lbco_si() -> None:
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=0.2,
+ adp_iso=0.2,
occupancy=0.5,
)
model_1.atom_sites.create(
@@ -47,7 +47,7 @@ def test_single_fit_neutron_pd_tof_mcstas_lbco_si() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.2567,
+ adp_iso=0.2567,
)
model_1.atom_sites.create(
label='O',
@@ -56,7 +56,7 @@ def test_single_fit_neutron_pd_tof_mcstas_lbco_si() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='c',
- b_iso=1.4041,
+ adp_iso=1.4041,
)
model_2 = StructureFactory.from_scratch(name='si')
@@ -70,7 +70,7 @@ def test_single_fit_neutron_pd_tof_mcstas_lbco_si() -> None:
fract_y=0.0,
fract_z=0.0,
wyckoff_letter='a',
- b_iso=0.0,
+ adp_iso=0.0,
)
# Set experiment
@@ -84,14 +84,14 @@ def test_single_fit_neutron_pd_tof_mcstas_lbco_si() -> None:
expt.instrument.calib_d_to_tof_offset = 0.0
expt.instrument.calib_d_to_tof_linear = 58724.76869981215
expt.instrument.calib_d_to_tof_quad = -0.00001
- expt.peak_profile_type = 'pseudo-voigt * ikeda-carpenter'
+ expt.peak_profile_type = 'jorgensen'
expt.peak.broad_gauss_sigma_0 = 45137
expt.peak.broad_gauss_sigma_1 = -52394
expt.peak.broad_gauss_sigma_2 = 22998
- expt.peak.broad_mix_beta_0 = 0.0055
- expt.peak.broad_mix_beta_1 = 0.0041
- expt.peak.asym_alpha_0 = 0.0
- expt.peak.asym_alpha_1 = 0.0097
+ expt.peak.exp_decay_beta_0 = 0.0055
+ expt.peak.exp_decay_beta_1 = 0.0041
+ expt.peak.exp_rise_alpha_0 = 0.0
+ expt.peak.exp_rise_alpha_1 = 0.0097
expt.linked_phases.create(id='lbco', scale=4.0)
expt.linked_phases.create(id='si', scale=0.2)
for x in range(45000, 115000, 5000):
@@ -111,20 +111,20 @@ def test_single_fit_neutron_pd_tof_mcstas_lbco_si() -> None:
# Select fitting parameters
model_1.cell.length_a.free = True
- model_1.atom_sites['La'].b_iso.free = True
- model_1.atom_sites['Ba'].b_iso.free = True
- model_1.atom_sites['Co'].b_iso.free = True
- model_1.atom_sites['O'].b_iso.free = True
+ model_1.atom_sites['La'].adp_iso.free = True
+ model_1.atom_sites['Ba'].adp_iso.free = True
+ model_1.atom_sites['Co'].adp_iso.free = True
+ model_1.atom_sites['O'].adp_iso.free = True
model_2.cell.length_a.free = True
- model_2.atom_sites['Si'].b_iso.free = True
+ model_2.atom_sites['Si'].adp_iso.free = True
expt.linked_phases['lbco'].scale.free = True
expt.linked_phases['si'].scale.free = True
expt.peak.broad_gauss_sigma_0.free = True
expt.peak.broad_gauss_sigma_1.free = True
expt.peak.broad_gauss_sigma_2.free = True
- expt.peak.asym_alpha_1.free = True
- expt.peak.broad_mix_beta_0.free = True
- expt.peak.broad_mix_beta_1.free = True
+ expt.peak.exp_rise_alpha_1.free = True
+ expt.peak.exp_decay_beta_0.free = True
+ expt.peak.exp_decay_beta_1.free = True
for point in expt.background:
point.y.free = True
@@ -151,7 +151,7 @@ def _test_joint_fit_bragg_pdf_neutron_pd_tof_si() -> None:
fract_x=0.125,
fract_y=0.125,
fract_z=0.125,
- b_iso=0.5,
+ adp_iso=0.5,
)
# Set Bragg experiment (SEPD, TOF)
@@ -165,14 +165,14 @@ def _test_joint_fit_bragg_pdf_neutron_pd_tof_si() -> None:
bragg_expt.instrument.calib_d_to_tof_offset = 0.0
bragg_expt.instrument.calib_d_to_tof_linear = 7476.91
bragg_expt.instrument.calib_d_to_tof_quad = -1.54
- bragg_expt.peak_profile_type = 'pseudo-voigt * ikeda-carpenter'
+ bragg_expt.peak_profile_type = 'jorgensen'
bragg_expt.peak.broad_gauss_sigma_0 = 3.0
bragg_expt.peak.broad_gauss_sigma_1 = 40.0
bragg_expt.peak.broad_gauss_sigma_2 = 2.0
- bragg_expt.peak.broad_mix_beta_0 = 0.04221
- bragg_expt.peak.broad_mix_beta_1 = 0.00946
- bragg_expt.peak.asym_alpha_0 = 0.0
- bragg_expt.peak.asym_alpha_1 = 0.5971
+ bragg_expt.peak.exp_decay_beta_0 = 0.04221
+ bragg_expt.peak.exp_decay_beta_1 = 0.00946
+ bragg_expt.peak.exp_rise_alpha_0 = 0.0
+ bragg_expt.peak.exp_rise_alpha_1 = 0.5971
bragg_expt.linked_phases.create(id='si', scale=10.0)
for x in range(0, 35000, 5000):
bragg_expt.background.create(id=str(x), x=x, y=200)
@@ -205,7 +205,7 @@ def _test_joint_fit_bragg_pdf_neutron_pd_tof_si() -> None:
# Select fitting parameters — shared structure
model.cell.length_a.free = True
- model.atom_sites['Si'].b_iso.free = True
+ model.atom_sites['Si'].adp_iso.free = True
# Select fitting parameters — Bragg experiment
bragg_expt.linked_phases['si'].scale.free = True
diff --git a/tests/integration/fitting/test_pair-distribution-function.py b/tests/integration/fitting/test_pair-distribution-function.py
index 066e727e5..3d3c4b97e 100644
--- a/tests/integration/fitting/test_pair-distribution-function.py
+++ b/tests/integration/fitting/test_pair-distribution-function.py
@@ -27,7 +27,7 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None:
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=1.1053,
+ adp_iso=1.1053,
)
structure.atom_sites.create(
label='Cl',
@@ -36,7 +36,7 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.5708,
+ adp_iso=0.5708,
)
# Set experiment
@@ -61,8 +61,8 @@ def test_single_fit_pdf_xray_pd_cw_nacl() -> None:
# Select fitting parameters
structure.cell.length_a.free = True
- structure.atom_sites['Na'].b_iso.free = True
- structure.atom_sites['Cl'].b_iso.free = True
+ structure.atom_sites['Na'].adp_iso.free = True
+ structure.atom_sites['Cl'].adp_iso.free = True
experiment.linked_phases['nacl'].scale.free = True
experiment.peak.damp_q.free = True
experiment.peak.sharp_delta_2.free = True
@@ -92,7 +92,7 @@ def test_single_fit_pdf_neutron_pd_cw_ni():
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=0.4281,
+ adp_iso=0.4281,
)
# Set experiment
@@ -116,7 +116,7 @@ def test_single_fit_pdf_neutron_pd_cw_ni():
# Select fitting parameters
structure.cell.length_a.free = True
- structure.atom_sites['Ni'].b_iso.free = True
+ structure.atom_sites['Ni'].adp_iso.free = True
experiment.linked_phases['ni'].scale.free = True
experiment.peak.broad_q.free = True
experiment.peak.sharp_delta_2.free = True
@@ -145,7 +145,7 @@ def test_single_fit_pdf_neutron_pd_tof_si():
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=0.717,
+ adp_iso=0.717,
)
# Set experiment
@@ -169,7 +169,7 @@ def test_single_fit_pdf_neutron_pd_tof_si():
# Select fitting parameters
project.structures['si'].cell.length_a.free = True
- project.structures['si'].atom_sites['Si'].b_iso.free = True
+ project.structures['si'].atom_sites['Si'].adp_iso.free = True
experiment.linked_phases['si'].scale.free = True
experiment.peak.damp_q.free = True
experiment.peak.broad_q.free = True
diff --git a/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py b/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py
index f81d1b756..a00e63b08 100644
--- a/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py
+++ b/tests/integration/fitting/test_powder-diffraction_constant-wavelength.py
@@ -27,7 +27,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None:
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.1,
+ adp_iso=0.1,
)
model.atom_sites.create(
label='Ba',
@@ -37,7 +37,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None:
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.1,
+ adp_iso=0.1,
)
model.atom_sites.create(
label='Co',
@@ -46,7 +46,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.1,
+ adp_iso=0.1,
)
model.atom_sites.create(
label='O',
@@ -55,7 +55,7 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='c',
- b_iso=0.1,
+ adp_iso=0.1,
)
# Set experiment
@@ -128,10 +128,10 @@ def test_single_fit_neutron_pd_cwl_lbco() -> None:
# ------------ 3rd fitting ------------
# Select fitting parameters
- model.atom_sites['La'].b_iso.free = True
- model.atom_sites['Ba'].b_iso.free = True
- model.atom_sites['Co'].b_iso.free = True
- model.atom_sites['O'].b_iso.free = True
+ model.atom_sites['La'].adp_iso.free = True
+ model.atom_sites['Ba'].adp_iso.free = True
+ model.atom_sites['Co'].adp_iso.free = True
+ model.atom_sites['O'].adp_iso.free = True
# Perform fit
project.analysis.fit()
@@ -163,7 +163,7 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=1.0,
+ adp_iso=1.0,
occupancy=0.5,
)
atom_sites.create(
@@ -173,7 +173,7 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
fract_y=0,
fract_z=0,
wyckoff_letter='a',
- b_iso=1.0,
+ adp_iso=1.0,
occupancy=0.5,
)
atom_sites.create(
@@ -183,7 +183,7 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=1.0,
+ adp_iso=1.0,
)
atom_sites.create(
label='O',
@@ -192,7 +192,7 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='c',
- b_iso=1.0,
+ adp_iso=1.0,
)
# Set experiment
@@ -241,16 +241,16 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
# Select fitting parameters
atom_sites['La'].occupancy.free = True
atom_sites['Ba'].occupancy.free = True
- atom_sites['La'].b_iso.free = True
- atom_sites['Ba'].b_iso.free = True
- atom_sites['Co'].b_iso.free = True
- atom_sites['O'].b_iso.free = True
+ atom_sites['La'].adp_iso.free = True
+ atom_sites['Ba'].adp_iso.free = True
+ atom_sites['Co'].adp_iso.free = True
+ atom_sites['O'].adp_iso.free = True
# Compare parameter values before fit
- assert_almost_equal(atom_sites['La'].b_iso.value, 1.0, decimal=2)
- assert_almost_equal(atom_sites['Ba'].b_iso.value, 1.0, decimal=2)
- assert_almost_equal(atom_sites['Co'].b_iso.value, 1.0, decimal=2)
- assert_almost_equal(atom_sites['O'].b_iso.value, 1.0, decimal=2)
+ assert_almost_equal(atom_sites['La'].adp_iso.value, 1.0, decimal=2)
+ assert_almost_equal(atom_sites['Ba'].adp_iso.value, 1.0, decimal=2)
+ assert_almost_equal(atom_sites['Co'].adp_iso.value, 1.0, decimal=2)
+ assert_almost_equal(atom_sites['O'].adp_iso.value, 1.0, decimal=2)
assert_almost_equal(atom_sites['La'].occupancy.value, 0.5, decimal=2)
assert_almost_equal(atom_sites['Ba'].occupancy.value, 0.5, decimal=2)
@@ -258,10 +258,10 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
project.analysis.fit()
# Compare parameter values after fit
- assert_almost_equal(atom_sites['La'].b_iso.value, desired=15.0945, decimal=2)
- assert_almost_equal(atom_sites['Ba'].b_iso.value, desired=0.5226, decimal=2)
- assert_almost_equal(atom_sites['Co'].b_iso.value, desired=0.2398, decimal=2)
- assert_almost_equal(atom_sites['O'].b_iso.value, desired=1.4049, decimal=2)
+ assert_almost_equal(atom_sites['La'].adp_iso.value, desired=15.0945, decimal=2)
+ assert_almost_equal(atom_sites['Ba'].adp_iso.value, desired=0.5226, decimal=2)
+ assert_almost_equal(atom_sites['Co'].adp_iso.value, desired=0.2398, decimal=2)
+ assert_almost_equal(atom_sites['O'].adp_iso.value, desired=1.4049, decimal=2)
assert_almost_equal(atom_sites['La'].occupancy.value, desired=0.011, decimal=2)
assert_almost_equal(atom_sites['Ba'].occupancy.value, desired=1.3206, decimal=2)
@@ -277,11 +277,11 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
# Set aliases for parameters
project.analysis.aliases.create(
label='biso_La',
- param=atom_sites['La'].b_iso,
+ param=atom_sites['La'].adp_iso,
)
project.analysis.aliases.create(
label='biso_Ba',
- param=atom_sites['Ba'].b_iso,
+ param=atom_sites['Ba'].adp_iso,
)
project.analysis.aliases.create(
label='occ_La',
@@ -300,10 +300,10 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints() -> None:
project.analysis.fit()
# Compare parameter values after fit
- assert_almost_equal(atom_sites['La'].b_iso.value, desired=0.5443, decimal=2)
- assert_almost_equal(atom_sites['Ba'].b_iso.value, desired=0.5443, decimal=2)
- assert_almost_equal(atom_sites['Co'].b_iso.value, desired=0.2335, decimal=2)
- assert_almost_equal(atom_sites['O'].b_iso.value, desired=1.4056, decimal=2)
+ assert_almost_equal(atom_sites['La'].adp_iso.value, desired=0.5443, decimal=2)
+ assert_almost_equal(atom_sites['Ba'].adp_iso.value, desired=0.5443, decimal=2)
+ assert_almost_equal(atom_sites['Co'].adp_iso.value, desired=0.2335, decimal=2)
+ assert_almost_equal(atom_sites['O'].adp_iso.value, desired=1.4056, decimal=2)
assert_almost_equal(atom_sites['La'].occupancy.value, desired=0.5274, decimal=2)
assert_almost_equal(atom_sites['Ba'].occupancy.value, desired=0.4726, decimal=2)
@@ -329,7 +329,7 @@ def test_fit_neutron_pd_cwl_hs() -> None:
fract_y=0,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.1,
+ adp_iso=0.1,
)
model.atom_sites.create(
label='Cu',
@@ -338,7 +338,7 @@ def test_fit_neutron_pd_cwl_hs() -> None:
fract_y=0,
fract_z=0,
wyckoff_letter='e',
- b_iso=1.2,
+ adp_iso=1.2,
)
model.atom_sites.create(
label='O',
@@ -347,7 +347,7 @@ def test_fit_neutron_pd_cwl_hs() -> None:
fract_y=-0.206,
fract_z=0.061,
wyckoff_letter='h',
- b_iso=0.7,
+ adp_iso=0.7,
)
model.atom_sites.create(
label='Cl',
@@ -356,7 +356,7 @@ def test_fit_neutron_pd_cwl_hs() -> None:
fract_y=0,
fract_z=0.197,
wyckoff_letter='c',
- b_iso=1.1,
+ adp_iso=1.1,
)
model.atom_sites.create(
label='H',
@@ -365,7 +365,7 @@ def test_fit_neutron_pd_cwl_hs() -> None:
fract_y=-0.132,
fract_z=0.09,
wyckoff_letter='h',
- b_iso=2.3,
+ adp_iso=2.3,
)
# Set experiment
@@ -462,11 +462,11 @@ def test_fit_neutron_pd_cwl_hs() -> None:
# ------------ 3rd fitting ------------
# Select fitting parameters
- model.atom_sites['Zn'].b_iso.free = True
- model.atom_sites['Cu'].b_iso.free = True
- model.atom_sites['O'].b_iso.free = True
- model.atom_sites['Cl'].b_iso.free = True
- model.atom_sites['H'].b_iso.free = True
+ model.atom_sites['Zn'].adp_iso.free = True
+ model.atom_sites['Cu'].adp_iso.free = True
+ model.atom_sites['O'].adp_iso.free = True
+ model.atom_sites['Cl'].adp_iso.free = True
+ model.atom_sites['H'].adp_iso.free = True
# Perform fit
project.analysis.fit()
@@ -490,11 +490,11 @@ def test_single_fit_neutron_pd_cwl_lbco_with_constraints_from_project(tmp_path)
# Set constraints
project.analysis.aliases.create(
label='biso_La',
- param=project.structures['lbco'].atom_sites['La'].b_iso,
+ param=project.structures['lbco'].atom_sites['La'].adp_iso,
)
project.analysis.aliases.create(
label='biso_Ba',
- param=project.structures['lbco'].atom_sites['Ba'].b_iso,
+ param=project.structures['lbco'].atom_sites['Ba'].adp_iso,
)
project.analysis.aliases.create(
diff --git a/tests/integration/fitting/test_powder-diffraction_joint-fit.py b/tests/integration/fitting/test_powder-diffraction_joint-fit.py
index fb94a8ff0..9bf55f79e 100644
--- a/tests/integration/fitting/test_powder-diffraction_joint-fit.py
+++ b/tests/integration/fitting/test_powder-diffraction_joint-fit.py
@@ -29,7 +29,7 @@ def test_joint_fit_split_dataset_neutron_pd_cwl_pbso4() -> None:
fract_y=0.25,
fract_z=0.167,
wyckoff_letter='c',
- b_iso=1.37,
+ adp_iso=1.37,
)
model.atom_sites.create(
label='S',
@@ -38,7 +38,7 @@ def test_joint_fit_split_dataset_neutron_pd_cwl_pbso4() -> None:
fract_y=0.25,
fract_z=0.684,
wyckoff_letter='c',
- b_iso=0.3777,
+ adp_iso=0.3777,
)
model.atom_sites.create(
label='O1',
@@ -47,7 +47,7 @@ def test_joint_fit_split_dataset_neutron_pd_cwl_pbso4() -> None:
fract_y=0.25,
fract_z=0.5954,
wyckoff_letter='c',
- b_iso=1.9764,
+ adp_iso=1.9764,
)
model.atom_sites.create(
label='O2',
@@ -56,7 +56,7 @@ def test_joint_fit_split_dataset_neutron_pd_cwl_pbso4() -> None:
fract_y=0.25,
fract_z=0.5432,
wyckoff_letter='c',
- b_iso=1.4456,
+ adp_iso=1.4456,
)
model.atom_sites.create(
label='O3',
@@ -65,7 +65,7 @@ def test_joint_fit_split_dataset_neutron_pd_cwl_pbso4() -> None:
fract_y=0.0272,
fract_z=0.8086,
wyckoff_letter='d',
- b_iso=1.2822,
+ adp_iso=1.2822,
)
# Set experiments
@@ -156,7 +156,7 @@ def test_joint_fit_neutron_xray_pd_cwl_pbso4() -> None:
fract_y=0.25,
fract_z=0.167,
wyckoff_letter='c',
- b_iso=1.37,
+ adp_iso=1.37,
)
model.atom_sites.create(
label='S',
@@ -165,7 +165,7 @@ def test_joint_fit_neutron_xray_pd_cwl_pbso4() -> None:
fract_y=0.25,
fract_z=0.684,
wyckoff_letter='c',
- b_iso=0.3777,
+ adp_iso=0.3777,
)
model.atom_sites.create(
label='O1',
@@ -174,7 +174,7 @@ def test_joint_fit_neutron_xray_pd_cwl_pbso4() -> None:
fract_y=0.25,
fract_z=0.5954,
wyckoff_letter='c',
- b_iso=1.9764,
+ adp_iso=1.9764,
)
model.atom_sites.create(
label='O2',
@@ -183,7 +183,7 @@ def test_joint_fit_neutron_xray_pd_cwl_pbso4() -> None:
fract_y=0.25,
fract_z=0.5432,
wyckoff_letter='c',
- b_iso=1.4456,
+ adp_iso=1.4456,
)
model.atom_sites.create(
label='O3',
@@ -192,7 +192,7 @@ def test_joint_fit_neutron_xray_pd_cwl_pbso4() -> None:
fract_y=0.0272,
fract_z=0.8086,
wyckoff_letter='d',
- b_iso=1.2822,
+ adp_iso=1.2822,
)
# Set experiments
diff --git a/tests/integration/fitting/test_powder-diffraction_time-of-flight.py b/tests/integration/fitting/test_powder-diffraction_time-of-flight.py
index 18123254c..c5dac22f0 100644
--- a/tests/integration/fitting/test_powder-diffraction_time-of-flight.py
+++ b/tests/integration/fitting/test_powder-diffraction_time-of-flight.py
@@ -26,7 +26,7 @@ def test_single_fit_neutron_pd_tof_si() -> None:
fract_y=0.125,
fract_z=0.125,
wyckoff_letter='a',
- b_iso=0.529,
+ adp_iso=0.529,
)
# Set experiment
@@ -40,14 +40,14 @@ def test_single_fit_neutron_pd_tof_si() -> None:
expt.instrument.calib_d_to_tof_offset = -9.29
expt.instrument.calib_d_to_tof_linear = 7476.91
expt.instrument.calib_d_to_tof_quad = -1.54
- expt.peak_profile_type = 'pseudo-voigt * ikeda-carpenter'
+ expt.peak_profile_type = 'jorgensen'
expt.peak.broad_gauss_sigma_0 = 4.2
expt.peak.broad_gauss_sigma_1 = 45.8
expt.peak.broad_gauss_sigma_2 = 1.1
- expt.peak.broad_mix_beta_0 = 0.04221
- expt.peak.broad_mix_beta_1 = 0.00946
- expt.peak.asym_alpha_0 = 0.0
- expt.peak.asym_alpha_1 = 0.5971
+ expt.peak.exp_decay_beta_0 = 0.04221
+ expt.peak.exp_decay_beta_1 = 0.00946
+ expt.peak.exp_rise_alpha_0 = 0.0
+ expt.peak.exp_rise_alpha_1 = 0.5971
expt.linked_phases.create(id='si', scale=14.92)
for x in range(0, 35000, 5000):
expt.background.create(id=str(x), x=x, y=200)
@@ -62,7 +62,7 @@ def test_single_fit_neutron_pd_tof_si() -> None:
# Select fitting parameters
model.cell.length_a.free = True
- model.atom_sites['Si'].b_iso.free = True
+ model.atom_sites['Si'].adp_iso.free = True
expt.linked_phases['si'].scale.free = True
expt.instrument.calib_d_to_tof_offset.free = True
for point in expt.background:
@@ -92,7 +92,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
fract_y=0.0,
fract_z=0.25,
wyckoff_letter='b',
- b_iso=0.9,
+ adp_iso=0.9,
)
model.atom_sites.create(
label='Al',
@@ -101,7 +101,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
fract_y=0.25171,
fract_z=0.25171,
wyckoff_letter='a',
- b_iso=0.66,
+ adp_iso=0.66,
)
model.atom_sites.create(
label='Na',
@@ -110,7 +110,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
fract_y=0.08481,
fract_z=0.08481,
wyckoff_letter='a',
- b_iso=1.9,
+ adp_iso=1.9,
)
model.atom_sites.create(
label='F1',
@@ -119,7 +119,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
fract_y=0.3053,
fract_z=0.1195,
wyckoff_letter='c',
- b_iso=0.9,
+ adp_iso=0.9,
)
model.atom_sites.create(
label='F2',
@@ -128,7 +128,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
fract_y=0.3634,
fract_z=0.1867,
wyckoff_letter='c',
- b_iso=1.28,
+ adp_iso=1.28,
)
model.atom_sites.create(
label='F3',
@@ -137,7 +137,7 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
fract_y=0.4612,
fract_z=0.4612,
wyckoff_letter='a',
- b_iso=0.79,
+ adp_iso=0.79,
)
# Set experiment
@@ -153,14 +153,14 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
expt.instrument.calib_d_to_tof_offset = -13.7123
expt.instrument.calib_d_to_tof_linear = 20773.1
expt.instrument.calib_d_to_tof_quad = -1.08308
- expt.peak_profile_type = 'pseudo-voigt * ikeda-carpenter'
+ expt.peak_profile_type = 'jorgensen'
expt.peak.broad_gauss_sigma_0 = 0.0
expt.peak.broad_gauss_sigma_1 = 0.0
expt.peak.broad_gauss_sigma_2 = 15.7
- expt.peak.broad_mix_beta_0 = 0.00670
- expt.peak.broad_mix_beta_1 = 0.0099
- expt.peak.asym_alpha_0 = -0.009
- expt.peak.asym_alpha_1 = 0.1085
+ expt.peak.exp_decay_beta_0 = 0.00670
+ expt.peak.exp_decay_beta_1 = 0.0099
+ expt.peak.exp_rise_alpha_0 = -0.009
+ expt.peak.exp_rise_alpha_1 = 0.1085
expt.linked_phases.create(id='ncaf', scale=1.0928)
for x, y in [
(9162, 465),
@@ -206,8 +206,8 @@ def test_single_fit_neutron_pd_tof_ncaf() -> None:
expt.linked_phases['ncaf'].scale.free = True
expt.instrument.calib_d_to_tof_offset.free = True
expt.peak.broad_gauss_sigma_2.free = True
- expt.peak.broad_mix_beta_1.free = True
- expt.peak.asym_alpha_1.free = True
+ expt.peak.exp_decay_beta_1.free = True
+ expt.peak.exp_rise_alpha_1.free = True
# Perform fit
project.analysis.fit()
diff --git a/tests/integration/fitting/test_project_load.py b/tests/integration/fitting/test_project_load.py
index 53d8643f3..a7610956a 100644
--- a/tests/integration/fitting/test_project_load.py
+++ b/tests/integration/fitting/test_project_load.py
@@ -41,7 +41,7 @@ def _create_lbco_project() -> Project:
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.5,
+ adp_iso=0.5,
)
model.atom_sites.create(
label='Ba',
@@ -51,7 +51,7 @@ def _create_lbco_project() -> Project:
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.5,
+ adp_iso=0.5,
)
model.atom_sites.create(
label='Co',
@@ -60,7 +60,7 @@ def _create_lbco_project() -> Project:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.5,
+ adp_iso=0.5,
)
model.atom_sites.create(
label='O',
@@ -69,7 +69,7 @@ def _create_lbco_project() -> Project:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='c',
- b_iso=0.5,
+ adp_iso=0.5,
)
# Experiment
@@ -104,11 +104,11 @@ def _create_lbco_project() -> Project:
# Aliases and constraints
project.analysis.aliases.create(
label='biso_La',
- param=model.atom_sites['La'].b_iso,
+ param=model.atom_sites['La'].adp_iso,
)
project.analysis.aliases.create(
label='biso_Ba',
- param=model.atom_sites['Ba'].b_iso,
+ param=model.atom_sites['Ba'].adp_iso,
)
project.analysis.constraints.create(expression='biso_Ba = biso_La')
diff --git a/tests/integration/fitting/test_sequential.py b/tests/integration/fitting/test_sequential.py
index 4fb80209b..2583b9e10 100644
--- a/tests/integration/fitting/test_sequential.py
+++ b/tests/integration/fitting/test_sequential.py
@@ -39,7 +39,7 @@ def _create_sequential_project(tmp_path: Path) -> tuple[Project, str]:
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.5,
+ adp_iso=0.5,
)
model.atom_sites.create(
label='Ba',
@@ -49,7 +49,7 @@ def _create_sequential_project(tmp_path: Path) -> tuple[Project, str]:
fract_z=0,
wyckoff_letter='a',
occupancy=0.5,
- b_iso=0.5,
+ adp_iso=0.5,
)
model.atom_sites.create(
label='Co',
@@ -58,7 +58,7 @@ def _create_sequential_project(tmp_path: Path) -> tuple[Project, str]:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='b',
- b_iso=0.5,
+ adp_iso=0.5,
)
model.atom_sites.create(
label='O',
@@ -67,7 +67,7 @@ def _create_sequential_project(tmp_path: Path) -> tuple[Project, str]:
fract_y=0.5,
fract_z=0.5,
wyckoff_letter='c',
- b_iso=0.5,
+ adp_iso=0.5,
)
# Experiment (template)
diff --git a/tests/integration/fitting/test_single-crystal-diffraction.py b/tests/integration/fitting/test_single-crystal-diffraction.py
index f5273fdd7..df3818a76 100644
--- a/tests/integration/fitting/test_single-crystal-diffraction.py
+++ b/tests/integration/fitting/test_single-crystal-diffraction.py
@@ -82,7 +82,7 @@ def test_single_fit_neut_sc_tof_taurine() -> None:
# Compare fit quality
chi2 = project.analysis.fit_results.reduced_chi_square
- assert chi2 == pytest.approx(expected=23.6, abs=0.1)
+ assert chi2 == pytest.approx(expected=23.5, abs=0.1)
if __name__ == '__main__':
diff --git a/tests/integration/fitting/test_switch-calculator.py b/tests/integration/fitting/test_switch-calculator.py
index a195ac183..bd9a31956 100644
--- a/tests/integration/fitting/test_switch-calculator.py
+++ b/tests/integration/fitting/test_switch-calculator.py
@@ -21,11 +21,11 @@ def test_neutron_pd_cwl_lbco_crysfml(tmp_path) -> None:
# Set constraints
project.analysis.aliases.create(
label='biso_La',
- param=project.structures['lbco'].atom_sites['La'].b_iso,
+ param=project.structures['lbco'].atom_sites['La'].adp_iso,
)
project.analysis.aliases.create(
label='biso_Ba',
- param=project.structures['lbco'].atom_sites['Ba'].b_iso,
+ param=project.structures['lbco'].atom_sites['Ba'].adp_iso,
)
project.analysis.aliases.create(
diff --git a/tests/integration/scipp-analysis/dream/test_analyze_reduced_data.py b/tests/integration/scipp-analysis/dream/test_analyze_reduced_data.py
index 8909d66e8..f44695c95 100644
--- a/tests/integration/scipp-analysis/dream/test_analyze_reduced_data.py
+++ b/tests/integration/scipp-analysis/dream/test_analyze_reduced_data.py
@@ -84,7 +84,7 @@ def project_with_data(
fract_y=0.125,
fract_z=0.125,
wyckoff_letter='c',
- b_iso=1.1,
+ adp_iso=1.1,
)
# Step 3: Add experiment from modified CIF file
@@ -103,10 +103,10 @@ def project_with_data(
experiment.peak.broad_gauss_sigma_0 = 48500.0
experiment.peak.broad_gauss_sigma_1 = 3000.0
experiment.peak.broad_gauss_sigma_2 = 0.0
- experiment.peak.broad_mix_beta_0 = 0.05
- experiment.peak.broad_mix_beta_1 = 0.0
- experiment.peak.asym_alpha_0 = 0.0
- experiment.peak.asym_alpha_1 = 0.26
+ experiment.peak.exp_decay_beta_0 = 0.05
+ experiment.peak.exp_decay_beta_1 = 0.0
+ experiment.peak.exp_rise_alpha_0 = 0.0
+ experiment.peak.exp_rise_alpha_1 = 0.26
# Excluded regions
experiment.excluded_regions.create(id='1', start=0, end=10000)
@@ -144,7 +144,7 @@ def fitted_project(
# Step 5: Select parameters to be fitted
# Set free parameters for structure
- structure.atom_sites['C'].b_iso.free = True
+ structure.atom_sites['C'].adp_iso.free = True
# Set free parameters for experiment
experiment.linked_phases['diamond'].scale.free = True
@@ -152,7 +152,7 @@ def fitted_project(
experiment.peak.broad_gauss_sigma_0.free = True
experiment.peak.broad_gauss_sigma_1.free = True
- experiment.peak.broad_mix_beta_0.free = True
+ experiment.peak.exp_decay_beta_0.free = True
# Set free parameters for background
for point in experiment.background:
@@ -210,4 +210,4 @@ def test_analyze_reduced_data__fit_quality(
) -> None:
"""Verify fit quality is reasonable (chi-square value)."""
chi_square = fitted_project.analysis.fit_results.reduced_chi_square
- assert chi_square == pytest.approx(16.8, abs=0.1)
+ assert chi_square == pytest.approx(16.3, abs=0.1)
diff --git a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
index 8593bfe0e..407577c19 100644
--- a/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
+++ b/tests/unit/easydiffraction/analysis/calculators/test_cryspy.py
@@ -18,6 +18,8 @@ def test_cryspy_calculator_engine_flag_and_converters():
# Converters should just delegate/format without external deps
class DummySample:
+ atom_sites = []
+
@property
def as_cif(self):
return 'data_x'
diff --git a/tests/unit/easydiffraction/analysis/categories/test_aliases.py b/tests/unit/easydiffraction/analysis/categories/test_aliases.py
index 5efd265cf..81a936e53 100644
--- a/tests/unit/easydiffraction/analysis/categories/test_aliases.py
+++ b/tests/unit/easydiffraction/analysis/categories/test_aliases.py
@@ -10,9 +10,9 @@
def test_alias_creation_and_collection():
p1 = Parameter(
- name='b_iso',
+ name='adp_iso',
value_spec=AttributeSpec(default=0.5),
- cif_handler=CifHandler(names=['_atom_site.b_iso']),
+ cif_handler=CifHandler(names=['_atom_site.adp_iso']),
)
a = Alias()
a.label = 'x'
diff --git a/tests/unit/easydiffraction/analysis/fit_helpers/test_metrics.py b/tests/unit/easydiffraction/analysis/fit_helpers/test_metrics.py
index 83de89002..d87f24614 100644
--- a/tests/unit/easydiffraction/analysis/fit_helpers/test_metrics.py
+++ b/tests/unit/easydiffraction/analysis/fit_helpers/test_metrics.py
@@ -42,7 +42,7 @@ class Expt:
def __init__(self):
self.data = DS()
- def _update_categories(self, called_by_minimizer=False):
+ def _update_categories(self, *, called_by_minimizer=False):
pass
class DummyStructures(collections.UserDict):
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_base.py b/tests/unit/easydiffraction/analysis/minimizers/test_base.py
index f4d6c3875..23d385e7c 100644
--- a/tests/unit/easydiffraction/analysis/minimizers/test_base.py
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_base.py
@@ -4,6 +4,22 @@
import numpy as np
+class _DummyParam:
+ """Minimal stand-in for an EasyDiffraction parameter."""
+
+ def __init__(self, v):
+ self.value = v
+ self.fit_min = -np.inf
+ self.fit_max = np.inf
+ self.unique_name = f'param_{v}'
+
+ def _physical_lower_bound(self):
+ return -np.inf
+
+ def _physical_upper_bound(self):
+ return np.inf
+
+
def test_module_import():
import easydiffraction.analysis.minimizers.base as MUT
@@ -13,12 +29,8 @@ def test_module_import():
def test_minimizer_base_fit_flow_and_finalize():
from easydiffraction.analysis.minimizers.base import MinimizerBase
- class DummyParam:
- def __init__(self, v):
- self.value = v
-
class DummyResult:
- def __init__(self, success=True):
+ def __init__(self, *, success=True):
self.success = success
class DummyMinimizer(MinimizerBase):
@@ -57,7 +69,7 @@ def _compute_residuals(
minim = DummyMinimizer()
- params = [DummyParam(1.0), DummyParam(2.0)]
+ params = [_DummyParam(1.0), _DummyParam(2.0)]
# Wrap minimizer's objective creator to simulate higher-level usage
objective = minim._create_objective_function(
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_bumps.py b/tests/unit/easydiffraction/analysis/minimizers/test_bumps.py
new file mode 100644
index 000000000..060864c1e
--- /dev/null
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_bumps.py
@@ -0,0 +1,415 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+
+from __future__ import annotations
+
+import types
+from unittest.mock import MagicMock
+from unittest.mock import patch
+
+import numpy as np
+import pytest
+
+
+def test_module_import():
+ import easydiffraction.analysis.minimizers.bumps as MUT
+
+ assert MUT.__name__ == 'easydiffraction.analysis.minimizers.bumps'
+
+
+def test_type_info():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ assert BumpsMinimizer.type_info.tag == MinimizerTypeEnum.BUMPS
+
+
+def test_default_method():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ assert m.method == 'lm'
+
+
+def test_default_max_iterations():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ assert m.max_iterations == 1000
+
+
+def test_is_subclass_of_base():
+ from easydiffraction.analysis.minimizers.base import MinimizerBase
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ assert issubclass(BumpsMinimizer, MinimizerBase)
+
+
+# -- Helpers for fake parameters -----------------------------------------------
+
+
+class FakeParam:
+ """Minimal stand-in for an EasyDiffraction parameter."""
+
+ def __init__(self, uid, value, *, fit_min=-np.inf, fit_max=np.inf):
+ self._minimizer_uid = uid
+ self._value = value
+ self.free = True
+ self.fit_min = fit_min
+ self.fit_max = fit_max
+ self.uncertainty = None
+ self.unique_name = uid
+
+ @property
+ def value(self):
+ return self._value
+
+ @value.setter
+ def value(self, v):
+ self._value = v
+
+ def _set_value_from_minimizer(self, v):
+ self._value = v
+
+ def _physical_lower_bound(self):
+ return -np.inf
+
+ def _physical_upper_bound(self):
+ return np.inf
+
+
+# -- _prepare_solver_args tests ------------------------------------------------
+
+
+def test_prepare_solver_args_returns_bumps_params():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ params = [FakeParam('a', 1.0), FakeParam('b', 2.0)]
+ kwargs = m._prepare_solver_args(params)
+
+ assert 'bumps_params' in kwargs
+ bp = kwargs['bumps_params']
+ assert len(bp) == 2
+ assert bp[0].name == 'a'
+ assert bp[0].value == 1.0
+ assert bp[1].name == 'b'
+ assert bp[1].value == 2.0
+
+
+def test_prepare_solver_args_applies_fit_bounds():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ params = [FakeParam('x', 5.0, fit_min=0.0, fit_max=10.0)]
+ kwargs = m._prepare_solver_args(params)
+ bp = kwargs['bumps_params'][0]
+ assert bp.bounds == (0.0, 10.0)
+
+
+def test_prepare_solver_args_does_not_use_physical_bounds():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ class PhysParam(FakeParam):
+ def _physical_lower_bound(self):
+ return 0.0
+
+ def _physical_upper_bound(self):
+ return 100.0
+
+ m = BumpsMinimizer()
+ params = [PhysParam('x', 5.0)]
+ kwargs = m._prepare_solver_args(params)
+ bp = kwargs['bumps_params'][0]
+ assert bp.bounds == (-np.inf, np.inf)
+
+
+# -- _EasyDiffractionFitness tests --------------------------------------------
+
+
+def test_fitness_parameters():
+ from easydiffraction.analysis.minimizers.bumps import _EasyDiffractionFitness
+
+ bp1 = MagicMock(name='p1', value=1.0)
+ bp1.name = 'p1'
+ bp2 = MagicMock(name='p2', value=2.0)
+ bp2.name = 'p2'
+
+ fitness = _EasyDiffractionFitness([bp1, bp2], lambda v: v)
+ pdict = fitness.parameters()
+ assert set(pdict.keys()) == {'p1', 'p2'}
+
+
+def test_fitness_residuals():
+ from bumps.parameter import Parameter as BumpsParameter
+
+ from easydiffraction.analysis.minimizers.bumps import _EasyDiffractionFitness
+
+ bp = BumpsParameter(value=3.0, name='a')
+ obj = lambda values: np.array([values[0] - 1.0]) # noqa: E731
+ fitness = _EasyDiffractionFitness([bp], obj)
+ r = fitness.residuals()
+ np.testing.assert_array_almost_equal(r, [2.0])
+
+
+def test_fitness_nllf():
+ from bumps.parameter import Parameter as BumpsParameter
+
+ from easydiffraction.analysis.minimizers.bumps import _EasyDiffractionFitness
+
+ bp = BumpsParameter(value=4.0, name='a')
+ obj = lambda values: np.array([2.0, 2.0]) # noqa: E731
+ fitness = _EasyDiffractionFitness([bp], obj)
+ nllf = fitness.nllf()
+ assert nllf == pytest.approx(4.0) # 0.5 * (4 + 4)
+
+
+def test_fitness_numpoints_after_nllf():
+ from bumps.parameter import Parameter as BumpsParameter
+
+ from easydiffraction.analysis.minimizers.bumps import _EasyDiffractionFitness
+
+ bp = BumpsParameter(value=0.0, name='a')
+ obj = lambda values: np.array([1.0, 2.0, 3.0]) # noqa: E731
+ fitness = _EasyDiffractionFitness([bp], obj)
+ assert fitness.numpoints() == 0 # before calling nllf
+ fitness.nllf()
+ assert fitness.numpoints() == 3
+
+
+def test_fitness_update_is_noop():
+ from easydiffraction.analysis.minimizers.bumps import _EasyDiffractionFitness
+
+ fitness = _EasyDiffractionFitness([], lambda v: np.array([]))
+ fitness.update() # should not raise
+
+
+# -- _run_solver tests ---------------------------------------------------------
+
+
+def test_run_solver_returns_optimize_result():
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+
+ fake_x = np.array([1.5, 2.5])
+
+ fake_fitter = types.SimpleNamespace(id='lm')
+
+ with (
+ patch('easydiffraction.analysis.minimizers.bumps.FitDriver') as mock_driver_cls,
+ patch('easydiffraction.analysis.minimizers.bumps.FitProblem'),
+ patch('easydiffraction.analysis.minimizers.bumps.FITTERS', [fake_fitter]),
+ patch.object(m, '_compute_covariance', return_value=(None, None)),
+ ):
+ driver_instance = mock_driver_cls.return_value
+ driver_instance.fit.return_value = (fake_x, 0.5)
+ driver_instance.clip = MagicMock()
+
+ from bumps.parameter import Parameter as BumpsParameter
+
+ bp1 = BumpsParameter(value=1.0, name='a')
+ bp2 = BumpsParameter(value=2.0, name='b')
+ bp1.value = 1.5
+ bp2.value = 2.5
+
+ res = m._run_solver(
+ lambda v: np.array([0.0, 0.0]),
+ bumps_params=[bp1, bp2],
+ )
+
+ assert isinstance(res, OptimizeResult)
+ assert res.success is True
+ np.testing.assert_array_almost_equal(res.x, [1.5, 2.5])
+
+
+def test_run_solver_failure():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+
+ fake_fitter = types.SimpleNamespace(id='lm')
+
+ with (
+ patch('easydiffraction.analysis.minimizers.bumps.FitDriver') as mock_driver_cls,
+ patch('easydiffraction.analysis.minimizers.bumps.FitProblem'),
+ patch('easydiffraction.analysis.minimizers.bumps.FITTERS', [fake_fitter]),
+ ):
+ driver_instance = mock_driver_cls.return_value
+ driver_instance.fit.return_value = (None, None)
+ driver_instance.clip = MagicMock()
+
+ from bumps.parameter import Parameter as BumpsParameter
+
+ bp = BumpsParameter(value=1.0, name='a')
+ res = m._run_solver(
+ lambda v: np.array([0.0]),
+ bumps_params=[bp],
+ )
+
+ assert res.success is False
+ assert res.status == -1
+
+
+# -- _sync_result_to_parameters tests -----------------------------------------
+
+
+def test_sync_result_to_parameters_with_optimize_result():
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ params = [FakeParam('a', 1.0), FakeParam('b', 2.0)]
+ result = OptimizeResult(
+ x=np.array([10.0, 20.0]),
+ dx=np.array([0.1, 0.2]),
+ success=True,
+ )
+ m._sync_result_to_parameters(params, result)
+ assert params[0].value == 10.0
+ assert params[0].uncertainty == 0.1
+ assert params[1].value == 20.0
+ assert params[1].uncertainty == 0.2
+
+
+def test_sync_result_to_parameters_without_dx():
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ params = [FakeParam('a', 1.0)]
+ result = OptimizeResult(x=np.array([5.0]), success=True)
+ m._sync_result_to_parameters(params, result)
+ assert params[0].value == 5.0
+ assert params[0].uncertainty is None
+
+
+def test_sync_result_to_parameters_converts_to_float():
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ params = [FakeParam('a', 1.0)]
+ result = OptimizeResult(
+ x=np.array([np.float64(7.0)]),
+ dx=np.array([np.float64(0.3)]),
+ success=True,
+ )
+ m._sync_result_to_parameters(params, result)
+ assert isinstance(params[0].value, float)
+ assert isinstance(params[0].uncertainty, float)
+
+
+def test_sync_with_raw_array():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ params = [FakeParam('a', 1.0)]
+ m._sync_result_to_parameters(params, np.array([99.0]))
+ assert params[0].value == 99.0
+ assert params[0].uncertainty is None
+
+
+# -- _check_success tests -----------------------------------------------------
+
+
+def test_check_success_true():
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ assert m._check_success(OptimizeResult(success=True)) is True
+
+
+def test_check_success_false():
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ assert m._check_success(OptimizeResult(success=False)) is False
+
+
+def test_check_success_missing_attribute():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+ assert m._check_success(object()) is False
+
+
+# -- _compute_covariance tests ------------------------------------------------
+
+
+def test_compute_covariance_basic():
+ from bumps.parameter import Parameter as BumpsParameter
+
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+ from easydiffraction.analysis.minimizers.bumps import _EasyDiffractionFitness
+
+ m = BumpsMinimizer()
+ bp = BumpsParameter(value=2.0, name='a')
+ # Linear objective: residual = value - target
+ obj = lambda values: np.array([values[0] - 1.0] * 5) # noqa: E731
+ fitness = _EasyDiffractionFitness([bp], obj)
+ fitness.nllf()
+
+ cov, stderr = m._compute_covariance([bp], fitness)
+ assert cov is not None
+ assert stderr is not None
+ assert cov.shape == (1, 1)
+ assert len(stderr) == 1
+ assert stderr[0] > 0
+
+
+def test_compute_covariance_underdetermined():
+ from bumps.parameter import Parameter as BumpsParameter
+
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+ from easydiffraction.analysis.minimizers.bumps import _EasyDiffractionFitness
+
+ m = BumpsMinimizer()
+ bp1 = BumpsParameter(value=1.0, name='a')
+ bp2 = BumpsParameter(value=2.0, name='b')
+ # Only 1 data point but 2 parameters → underdetermined
+ obj = lambda values: np.array([values[0] + values[1]]) # noqa: E731
+ fitness = _EasyDiffractionFitness([bp1, bp2], obj)
+ fitness.nllf()
+
+ cov, stderr = m._compute_covariance([bp1, bp2], fitness)
+ assert cov is None
+ assert stderr is None
+
+
+# -- optimize result var_names and covar fields --------------------------------
+
+
+def test_run_solver_result_has_var_names():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+
+ m = BumpsMinimizer()
+
+ fake_x = np.array([1.0])
+ fake_fitter = types.SimpleNamespace(id='lm')
+
+ with (
+ patch('easydiffraction.analysis.minimizers.bumps.FitDriver') as mock_driver_cls,
+ patch('easydiffraction.analysis.minimizers.bumps.FitProblem'),
+ patch('easydiffraction.analysis.minimizers.bumps.FITTERS', [fake_fitter]),
+ patch.object(m, '_compute_covariance', return_value=(None, None)),
+ ):
+ driver_instance = mock_driver_cls.return_value
+ driver_instance.fit.return_value = (fake_x, 0.1)
+ driver_instance.clip = MagicMock()
+
+ from bumps.parameter import Parameter as BumpsParameter
+
+ bp = BumpsParameter(value=1.0, name='my_param')
+ res = m._run_solver(lambda v: np.array([0.0]), bumps_params=[bp])
+
+ assert res.var_names == ['my_param']
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_bumps_amoeba.py b/tests/unit/easydiffraction/analysis/minimizers/test_bumps_amoeba.py
new file mode 100644
index 000000000..2042b743e
--- /dev/null
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_bumps_amoeba.py
@@ -0,0 +1,99 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+
+from __future__ import annotations
+
+import numpy as np
+
+
+def test_module_import():
+ import easydiffraction.analysis.minimizers.bumps_amoeba as MUT
+
+ assert MUT.__name__ == 'easydiffraction.analysis.minimizers.bumps_amoeba'
+
+
+def test_type_info():
+ from easydiffraction.analysis.minimizers.bumps_amoeba import BumpsAmoebaMinimizer
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ assert BumpsAmoebaMinimizer.type_info.tag == MinimizerTypeEnum.BUMPS_AMOEBA
+
+
+def test_is_subclass_of_bumps():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+ from easydiffraction.analysis.minimizers.bumps_amoeba import BumpsAmoebaMinimizer
+
+ assert issubclass(BumpsAmoebaMinimizer, BumpsMinimizer)
+
+
+def test_default_method():
+ from easydiffraction.analysis.minimizers.bumps_amoeba import BumpsAmoebaMinimizer
+
+ m = BumpsAmoebaMinimizer()
+ assert m.method == 'amoeba'
+
+
+def test_default_max_iterations():
+ from easydiffraction.analysis.minimizers.bumps_amoeba import BumpsAmoebaMinimizer
+
+ m = BumpsAmoebaMinimizer()
+ assert m.max_iterations == 1000
+
+
+def test_default_name():
+ from easydiffraction.analysis.minimizers.bumps_amoeba import BumpsAmoebaMinimizer
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ m = BumpsAmoebaMinimizer()
+ assert m.name == MinimizerTypeEnum.BUMPS_AMOEBA
+
+
+def test_prepare_and_sync():
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps_amoeba import BumpsAmoebaMinimizer
+
+ class P:
+ def __init__(self, name, value):
+ self._minimizer_uid = name
+ self._value = value
+ self.free = True
+ self.fit_min = -np.inf
+ self.fit_max = np.inf
+ self.uncertainty = None
+ self.unique_name = name
+
+ @property
+ def value(self):
+ return self._value
+
+ @value.setter
+ def value(self, v):
+ self._value = v
+
+ def _set_value_from_minimizer(self, v):
+ self._value = v
+
+ def _physical_lower_bound(self):
+ return -np.inf
+
+ def _physical_upper_bound(self):
+ return np.inf
+
+ m = BumpsAmoebaMinimizer()
+ params = [P('p1', 1.0)]
+
+ # Prepare
+ kwargs = m._prepare_solver_args(params)
+ assert 'bumps_params' in kwargs
+ assert kwargs['bumps_params'][0].name == 'p1'
+
+ # Sync
+ result = OptimizeResult(
+ x=np.array([10.0]),
+ dx=np.array([0.5]),
+ success=True,
+ )
+ m._sync_result_to_parameters(params, result)
+ assert params[0].value == 10.0
+ assert params[0].uncertainty == 0.5
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_bumps_de.py b/tests/unit/easydiffraction/analysis/minimizers/test_bumps_de.py
new file mode 100644
index 000000000..0e2bc3013
--- /dev/null
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_bumps_de.py
@@ -0,0 +1,99 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+
+from __future__ import annotations
+
+import numpy as np
+
+
+def test_module_import():
+ import easydiffraction.analysis.minimizers.bumps_de as MUT
+
+ assert MUT.__name__ == 'easydiffraction.analysis.minimizers.bumps_de'
+
+
+def test_type_info():
+ from easydiffraction.analysis.minimizers.bumps_de import BumpsDEMinimizer
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ assert BumpsDEMinimizer.type_info.tag == MinimizerTypeEnum.BUMPS_DE
+
+
+def test_is_subclass_of_bumps():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+ from easydiffraction.analysis.minimizers.bumps_de import BumpsDEMinimizer
+
+ assert issubclass(BumpsDEMinimizer, BumpsMinimizer)
+
+
+def test_default_method():
+ from easydiffraction.analysis.minimizers.bumps_de import BumpsDEMinimizer
+
+ m = BumpsDEMinimizer()
+ assert m.method == 'de'
+
+
+def test_default_max_iterations():
+ from easydiffraction.analysis.minimizers.bumps_de import BumpsDEMinimizer
+
+ m = BumpsDEMinimizer()
+ assert m.max_iterations == 1000
+
+
+def test_default_name():
+ from easydiffraction.analysis.minimizers.bumps_de import BumpsDEMinimizer
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ m = BumpsDEMinimizer()
+ assert m.name == MinimizerTypeEnum.BUMPS_DE
+
+
+def test_prepare_and_sync():
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps_de import BumpsDEMinimizer
+
+ class P:
+ def __init__(self, name, value):
+ self._minimizer_uid = name
+ self._value = value
+ self.free = True
+ self.fit_min = -np.inf
+ self.fit_max = np.inf
+ self.uncertainty = None
+ self.unique_name = name
+
+ @property
+ def value(self):
+ return self._value
+
+ @value.setter
+ def value(self, v):
+ self._value = v
+
+ def _set_value_from_minimizer(self, v):
+ self._value = v
+
+ def _physical_lower_bound(self):
+ return -np.inf
+
+ def _physical_upper_bound(self):
+ return np.inf
+
+ m = BumpsDEMinimizer()
+ params = [P('p1', 1.0)]
+
+ # Prepare
+ kwargs = m._prepare_solver_args(params)
+ assert 'bumps_params' in kwargs
+ assert kwargs['bumps_params'][0].name == 'p1'
+
+ # Sync
+ result = OptimizeResult(
+ x=np.array([10.0]),
+ dx=np.array([0.5]),
+ success=True,
+ )
+ m._sync_result_to_parameters(params, result)
+ assert params[0].value == 10.0
+ assert params[0].uncertainty == 0.5
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_bumps_lm.py b/tests/unit/easydiffraction/analysis/minimizers/test_bumps_lm.py
new file mode 100644
index 000000000..1cdea6f15
--- /dev/null
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_bumps_lm.py
@@ -0,0 +1,100 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+
+from __future__ import annotations
+
+import numpy as np
+
+
+def test_module_import():
+ import easydiffraction.analysis.minimizers.bumps_lm as MUT
+
+ assert MUT.__name__ == 'easydiffraction.analysis.minimizers.bumps_lm'
+
+
+def test_type_info():
+ from easydiffraction.analysis.minimizers.bumps_lm import BumpsLmMinimizer
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ assert BumpsLmMinimizer.type_info.tag == MinimizerTypeEnum.BUMPS_LM
+
+
+def test_is_subclass_of_bumps():
+ from easydiffraction.analysis.minimizers.bumps import BumpsMinimizer
+ from easydiffraction.analysis.minimizers.bumps_lm import BumpsLmMinimizer
+
+ assert issubclass(BumpsLmMinimizer, BumpsMinimizer)
+
+
+def test_default_method():
+ from easydiffraction.analysis.minimizers.bumps_lm import BumpsLmMinimizer
+
+ m = BumpsLmMinimizer()
+ assert m.method == 'lm'
+
+
+def test_default_max_iterations():
+ from easydiffraction.analysis.minimizers.bumps_lm import BumpsLmMinimizer
+
+ m = BumpsLmMinimizer()
+ assert m.max_iterations == 1000
+
+
+def test_default_name():
+ from easydiffraction.analysis.minimizers.bumps_lm import BumpsLmMinimizer
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ m = BumpsLmMinimizer()
+ assert m.name == MinimizerTypeEnum.BUMPS_LM
+
+
+def test_prepare_and_sync():
+
+ from scipy.optimize import OptimizeResult
+
+ from easydiffraction.analysis.minimizers.bumps_lm import BumpsLmMinimizer
+
+ class P:
+ def __init__(self, name, value):
+ self._minimizer_uid = name
+ self._value = value
+ self.free = True
+ self.fit_min = -np.inf
+ self.fit_max = np.inf
+ self.uncertainty = None
+ self.unique_name = name
+
+ @property
+ def value(self):
+ return self._value
+
+ @value.setter
+ def value(self, v):
+ self._value = v
+
+ def _set_value_from_minimizer(self, v):
+ self._value = v
+
+ def _physical_lower_bound(self):
+ return -np.inf
+
+ def _physical_upper_bound(self):
+ return np.inf
+
+ m = BumpsLmMinimizer()
+ params = [P('p1', 1.0)]
+
+ # Prepare
+ kwargs = m._prepare_solver_args(params)
+ assert 'bumps_params' in kwargs
+ assert kwargs['bumps_params'][0].name == 'p1'
+
+ # Sync
+ result = OptimizeResult(
+ x=np.array([10.0]),
+ dx=np.array([0.5]),
+ success=True,
+ )
+ m._sync_result_to_parameters(params, result)
+ assert params[0].value == 10.0
+ assert params[0].uncertainty == 0.5
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_enums.py b/tests/unit/easydiffraction/analysis/minimizers/test_enums.py
new file mode 100644
index 000000000..d15cda2e6
--- /dev/null
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_enums.py
@@ -0,0 +1,32 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+
+
+def test_module_import():
+ import easydiffraction.analysis.minimizers.enums as MUT
+
+ assert MUT.__name__ == 'easydiffraction.analysis.minimizers.enums'
+
+
+def test_enum_members():
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ assert MinimizerTypeEnum.LMFIT == 'lmfit'
+ assert MinimizerTypeEnum.LMFIT_LEASTSQ == 'lmfit (leastsq)'
+ assert MinimizerTypeEnum.LMFIT_LEAST_SQUARES == 'lmfit (least_squares)'
+ assert MinimizerTypeEnum.DFOLS == 'dfols'
+
+
+def test_enum_default():
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ assert MinimizerTypeEnum.default() is MinimizerTypeEnum.BUMPS_LM
+
+
+def test_enum_descriptions():
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+
+ for member in MinimizerTypeEnum:
+ desc = member.description()
+ assert isinstance(desc, str)
+ assert len(desc) > 0
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_factory.py b/tests/unit/easydiffraction/analysis/minimizers/test_factory.py
index 108876b90..7351d84b2 100644
--- a/tests/unit/easydiffraction/analysis/minimizers/test_factory.py
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_factory.py
@@ -9,7 +9,11 @@ def test_minimizer_factory_list_and_show(capsys):
lst = MinimizerFactory.supported_tags()
assert isinstance(lst, list)
- assert len(lst) >= 1
+ assert len(lst) >= 4
+ assert 'lmfit' in lst
+ assert 'lmfit (leastsq)' in lst
+ assert 'lmfit (least_squares)' in lst
+ assert 'dfols' in lst
MinimizerFactory.show_supported()
out = capsys.readouterr().out
assert 'Supported types' in out
@@ -53,3 +57,21 @@ def _check_success(self, raw_result):
created = MinimizerFactory.create('custom-test')
assert isinstance(created, Custom)
+
+
+def test_minimizer_factory_create_lmfit_leastsq():
+ from easydiffraction.analysis.minimizers.factory import MinimizerFactory
+ from easydiffraction.analysis.minimizers.lmfit_leastsq import LmfitLeastsqMinimizer
+
+ m = MinimizerFactory.create('lmfit (leastsq)')
+ assert isinstance(m, LmfitLeastsqMinimizer)
+ assert m.method == 'leastsq'
+
+
+def test_minimizer_factory_create_lmfit_least_squares():
+ from easydiffraction.analysis.minimizers.factory import MinimizerFactory
+ from easydiffraction.analysis.minimizers.lmfit_least_squares import LmfitLeastSquaresMinimizer
+
+ m = MinimizerFactory.create('lmfit (least_squares)')
+ assert isinstance(m, LmfitLeastSquaresMinimizer)
+ assert m.method == 'least_squares'
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_lmfit.py b/tests/unit/easydiffraction/analysis/minimizers/test_lmfit.py
index 8c35a0ca1..f41e98965 100644
--- a/tests/unit/easydiffraction/analysis/minimizers/test_lmfit.py
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_lmfit.py
@@ -17,7 +17,7 @@ def test_lmfit_prepare_and_sync(monkeypatch):
from easydiffraction.analysis.minimizers.lmfit import LmfitMinimizer
class P:
- def __init__(self, name, value, free=True, lo=-np.inf, hi=np.inf):
+ def __init__(self, name, value, *, free=True, lo=-np.inf, hi=np.inf):
self._minimizer_uid = name
self._value = value
self.free = free
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_lmfit_least_squares.py b/tests/unit/easydiffraction/analysis/minimizers/test_lmfit_least_squares.py
new file mode 100644
index 000000000..562b7cc1c
--- /dev/null
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_lmfit_least_squares.py
@@ -0,0 +1,90 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+
+import collections
+import types
+
+import numpy as np
+
+
+def test_module_import():
+ import easydiffraction.analysis.minimizers.lmfit_least_squares as MUT
+
+ assert MUT.__name__ == 'easydiffraction.analysis.minimizers.lmfit_least_squares'
+
+
+def test_type_info():
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+ from easydiffraction.analysis.minimizers.lmfit_least_squares import LmfitLeastSquaresMinimizer
+
+ assert LmfitLeastSquaresMinimizer.type_info.tag == MinimizerTypeEnum.LMFIT_LEAST_SQUARES
+
+
+def test_is_subclass_of_lmfit():
+ from easydiffraction.analysis.minimizers.lmfit import LmfitMinimizer
+ from easydiffraction.analysis.minimizers.lmfit_least_squares import LmfitLeastSquaresMinimizer
+
+ assert issubclass(LmfitLeastSquaresMinimizer, LmfitMinimizer)
+
+
+def test_default_method():
+ from easydiffraction.analysis.minimizers.lmfit_least_squares import LmfitLeastSquaresMinimizer
+
+ m = LmfitLeastSquaresMinimizer()
+ assert m.method == 'least_squares'
+
+
+def test_prepare_and_sync(monkeypatch):
+ from easydiffraction.analysis.minimizers.lmfit_least_squares import LmfitLeastSquaresMinimizer
+
+ class P:
+ def __init__(self, name, value, *, free=True, lo=-np.inf, hi=np.inf):
+ self._minimizer_uid = name
+ self._value = value
+ self.free = free
+ self.fit_min = lo
+ self.fit_max = hi
+ self.uncertainty = None
+
+ @property
+ def value(self):
+ return self._value
+
+ @value.setter
+ def value(self, v):
+ self._value = v
+
+ def _set_value_from_minimizer(self, v):
+ self._value = v
+
+ class FakeParam:
+ def __init__(self, value, stderr=None):
+ self.value = value
+ self.stderr = stderr
+
+ class FakeParams(collections.UserDict):
+ def add(self, name, value, vary, min, max):
+ self[name] = types.SimpleNamespace(value=value, vary=vary, min=min, max=max)
+
+ class FakeResult:
+ def __init__(self):
+ self.params = {'p1': FakeParam(7.0, stderr=0.3)}
+ self.success = True
+
+ import easydiffraction.analysis.minimizers.lmfit as lm
+
+ monkeypatch.setattr(
+ lm,
+ 'lmfit',
+ types.SimpleNamespace(Parameters=FakeParams, minimize=lambda *a, **k: FakeResult()),
+ )
+
+ minim = LmfitLeastSquaresMinimizer()
+ params = [P('p1', 1.0)]
+
+ kwargs = minim._prepare_solver_args(params)
+ res = minim._run_solver(lambda *a, **k: np.array([0.0]), **kwargs)
+ minim._sync_result_to_parameters(params, res)
+
+ assert params[0].value == 7.0
+ assert params[0].uncertainty == 0.3
diff --git a/tests/unit/easydiffraction/analysis/minimizers/test_lmfit_leastsq.py b/tests/unit/easydiffraction/analysis/minimizers/test_lmfit_leastsq.py
new file mode 100644
index 000000000..c899122ca
--- /dev/null
+++ b/tests/unit/easydiffraction/analysis/minimizers/test_lmfit_leastsq.py
@@ -0,0 +1,90 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+
+import collections
+import types
+
+import numpy as np
+
+
+def test_module_import():
+ import easydiffraction.analysis.minimizers.lmfit_leastsq as MUT
+
+ assert MUT.__name__ == 'easydiffraction.analysis.minimizers.lmfit_leastsq'
+
+
+def test_type_info():
+ from easydiffraction.analysis.minimizers.enums import MinimizerTypeEnum
+ from easydiffraction.analysis.minimizers.lmfit_leastsq import LmfitLeastsqMinimizer
+
+ assert LmfitLeastsqMinimizer.type_info.tag == MinimizerTypeEnum.LMFIT_LEASTSQ
+
+
+def test_is_subclass_of_lmfit():
+ from easydiffraction.analysis.minimizers.lmfit import LmfitMinimizer
+ from easydiffraction.analysis.minimizers.lmfit_leastsq import LmfitLeastsqMinimizer
+
+ assert issubclass(LmfitLeastsqMinimizer, LmfitMinimizer)
+
+
+def test_default_method():
+ from easydiffraction.analysis.minimizers.lmfit_leastsq import LmfitLeastsqMinimizer
+
+ m = LmfitLeastsqMinimizer()
+ assert m.method == 'leastsq'
+
+
+def test_prepare_and_sync(monkeypatch):
+ from easydiffraction.analysis.minimizers.lmfit_leastsq import LmfitLeastsqMinimizer
+
+ class P:
+ def __init__(self, name, value, *, free=True, lo=-np.inf, hi=np.inf):
+ self._minimizer_uid = name
+ self._value = value
+ self.free = free
+ self.fit_min = lo
+ self.fit_max = hi
+ self.uncertainty = None
+
+ @property
+ def value(self):
+ return self._value
+
+ @value.setter
+ def value(self, v):
+ self._value = v
+
+ def _set_value_from_minimizer(self, v):
+ self._value = v
+
+ class FakeParam:
+ def __init__(self, value, stderr=None):
+ self.value = value
+ self.stderr = stderr
+
+ class FakeParams(collections.UserDict):
+ def add(self, name, value, vary, min, max):
+ self[name] = types.SimpleNamespace(value=value, vary=vary, min=min, max=max)
+
+ class FakeResult:
+ def __init__(self):
+ self.params = {'p1': FakeParam(10.0, stderr=0.5)}
+ self.success = True
+
+ import easydiffraction.analysis.minimizers.lmfit as lm
+
+ monkeypatch.setattr(
+ lm,
+ 'lmfit',
+ types.SimpleNamespace(Parameters=FakeParams, minimize=lambda *a, **k: FakeResult()),
+ )
+
+ minim = LmfitLeastsqMinimizer()
+ params = [P('p1', 1.0)]
+
+ kwargs = minim._prepare_solver_args(params)
+ res = minim._run_solver(lambda *a, **k: np.array([0.0]), **kwargs)
+ minim._sync_result_to_parameters(params, res)
+
+ assert params[0].value == 10.0
+ assert params[0].uncertainty == 0.5
diff --git a/tests/unit/easydiffraction/analysis/test_analysis.py b/tests/unit/easydiffraction/analysis/test_analysis.py
index 9eea433f5..8de0722d7 100644
--- a/tests/unit/easydiffraction/analysis/test_analysis.py
+++ b/tests/unit/easydiffraction/analysis/test_analysis.py
@@ -34,7 +34,7 @@ def test_show_current_minimizer_prints(capsys):
a.show_current_minimizer()
out = capsys.readouterr().out
assert 'Current minimizer' in out
- assert 'lmfit' in out
+ assert 'bumps (lm)' in out
def test_fit_mode_category_and_joint_fit_experiments(monkeypatch, capsys):
@@ -53,51 +53,6 @@ def test_fit_mode_category_and_joint_fit_experiments(monkeypatch, capsys):
assert len(a.joint_fit_experiments) == 0
-def test_fit_mode_type_getter(capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project_with_names([]))
- assert a.fit_mode_type == 'default'
-
-
-def test_show_supported_fit_mode_types(capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project_with_names([]))
- a.show_supported_fit_mode_types()
- out = capsys.readouterr().out
- assert 'default' in out
-
-
-def test_show_current_fit_mode_type(capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project_with_names([]))
- a.show_current_fit_mode_type()
- out = capsys.readouterr().out
- assert 'Current fit-mode type' in out
- assert 'default' in out
-
-
-def test_fit_mode_type_setter_valid(capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project_with_names([]))
- a.fit_mode_type = 'default'
- assert a.fit_mode_type == 'default'
-
-
-def test_fit_mode_type_setter_invalid(capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project_with_names([]))
- a.fit_mode_type = 'nonexistent'
- out = capsys.readouterr().out
- assert 'Unsupported' in out
- # Type should remain unchanged
- assert a.fit_mode_type == 'default'
-
-
def test_analysis_help(capsys):
from easydiffraction.analysis.analysis import Analysis
diff --git a/tests/unit/easydiffraction/analysis/test_analysis_coverage.py b/tests/unit/easydiffraction/analysis/test_analysis_coverage.py
index 3d5e13796..7823e1f72 100644
--- a/tests/unit/easydiffraction/analysis/test_analysis_coverage.py
+++ b/tests/unit/easydiffraction/analysis/test_analysis_coverage.py
@@ -33,100 +33,6 @@ class P:
return P()
-# ------------------------------------------------------------------
-# Aliases switchable-category pattern
-# ------------------------------------------------------------------
-
-
-class TestAliasesType:
- def test_getter_returns_default(self):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- assert a.aliases_type == 'default'
-
- def test_setter_valid(self, capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- a.aliases_type = 'default'
- out = capsys.readouterr().out
- assert 'Aliases type changed to' in out
-
- def test_setter_invalid(self, capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- a.aliases_type = 'nonexistent'
- out = capsys.readouterr().out
- assert 'Unsupported' in out
- assert a.aliases_type == 'default'
-
- def test_show_supported(self, capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- a.show_supported_aliases_types()
- out = capsys.readouterr().out
- assert 'default' in out
-
- def test_show_current(self, capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- a.show_current_aliases_type()
- out = capsys.readouterr().out
- assert 'Current aliases type' in out
- assert 'default' in out
-
-
-# ------------------------------------------------------------------
-# Constraints switchable-category pattern
-# ------------------------------------------------------------------
-
-
-class TestConstraintsType:
- def test_getter_returns_default(self):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- assert a.constraints_type == 'default'
-
- def test_setter_valid(self, capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- a.constraints_type = 'default'
- out = capsys.readouterr().out
- assert 'Constraints type changed to' in out
-
- def test_setter_invalid(self, capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- a.constraints_type = 'nonexistent'
- out = capsys.readouterr().out
- assert 'Unsupported' in out
- assert a.constraints_type == 'default'
-
- def test_show_supported(self, capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- a.show_supported_constraints_types()
- out = capsys.readouterr().out
- assert 'default' in out
-
- def test_show_current(self, capsys):
- from easydiffraction.analysis.analysis import Analysis
-
- a = Analysis(project=_make_project())
- a.show_current_constraints_type()
- out = capsys.readouterr().out
- assert 'Current constraints type' in out
- assert 'default' in out
-
-
# ------------------------------------------------------------------
# AnalysisDisplay.as_cif
# ------------------------------------------------------------------
@@ -258,8 +164,8 @@ def test_setter_changes_minimizer(self, capsys):
from easydiffraction.analysis.analysis import Analysis
a = Analysis(project=_make_project())
- assert a.current_minimizer == 'lmfit'
- a.current_minimizer = 'lmfit'
+ assert a.current_minimizer == 'bumps (lm)'
+ a.current_minimizer = 'bumps (lm)'
out = capsys.readouterr().out
assert 'Current minimizer changed to' in out
diff --git a/tests/unit/easydiffraction/analysis/test_fitting.py b/tests/unit/easydiffraction/analysis/test_fitting.py
index 60bb794e1..0f7ef88b1 100644
--- a/tests/unit/easydiffraction/analysis/test_fitting.py
+++ b/tests/unit/easydiffraction/analysis/test_fitting.py
@@ -13,16 +13,25 @@ def test_module_import():
def test_fitter_early_exit_when_no_params(capsys, monkeypatch):
from easydiffraction.analysis.fitting import Fitter
+ class DummyStructure:
+ _need_categories_update = False
+
+ def _update_categories(self):
+ pass
+
class DummyStructures:
free_parameters = []
+ def __iter__(self):
+ return iter([DummyStructure()])
+
class DummyExperiment:
parameters = []
class DummyMin:
tracker = type('T', (), {'track': staticmethod(lambda a, b: a)})()
- def fit(self, params, obj, verbosity=None):
+ def fit(self, params, obj, verbosity=None, **kwargs):
return None
f = Fitter()
@@ -46,9 +55,18 @@ class DummyParam:
value = 1.0
_fit_start_value = None
+ class DummyStructure:
+ _need_categories_update = False
+
+ def _update_categories(self):
+ pass
+
class DummyStructures:
free_parameters = [DummyParam()]
+ def __iter__(self):
+ return iter([DummyStructure()])
+
class DummyExperiment:
parameters = []
@@ -58,7 +76,7 @@ class MockFitResults:
class DummyMin:
tracker = type('T', (), {'track': staticmethod(lambda a, b: a)})()
- def fit(self, params, obj, verbosity=None):
+ def fit(self, params, obj, verbosity=None, **kwargs):
return MockFitResults()
def _sync_result_to_parameters(self, params, engine_params):
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
index d941afe90..f3ae93a55 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl.py
@@ -4,11 +4,13 @@
def test_cwl_peak_classes_expose_expected_parameters_and_category():
from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlPseudoVoigt
- from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlSplitPseudoVoigt
+ from easydiffraction.datablocks.experiment.categories.peak.cwl import (
+ CwlPseudoVoigtEmpiricalAsymmetry,
+ )
from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlThompsonCoxHastings
pv = CwlPseudoVoigt()
- spv = CwlSplitPseudoVoigt()
+ spv = CwlPseudoVoigtEmpiricalAsymmetry()
tch = CwlThompsonCoxHastings()
# Category code set by PeakBase
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl_mixins.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl_mixins.py
index 19026f50c..253bb4565 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl_mixins.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_cwl_mixins.py
@@ -2,7 +2,9 @@
# SPDX-License-Identifier: BSD-3-Clause
from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlPseudoVoigt
-from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlSplitPseudoVoigt
+from easydiffraction.datablocks.experiment.categories.peak.cwl import (
+ CwlPseudoVoigtEmpiricalAsymmetry,
+)
from easydiffraction.datablocks.experiment.categories.peak.cwl import CwlThompsonCoxHastings
@@ -15,7 +17,7 @@ def test_cwl_pseudo_voigt_params_exist_and_settable():
def test_cwl_split_pseudo_voigt_adds_empirical_asymmetry():
- peak = CwlSplitPseudoVoigt()
+ peak = CwlPseudoVoigtEmpiricalAsymmetry()
# Has broadening and empirical asymmetry params
assert peak.broad_gauss_w.name == 'broad_gauss_w'
assert peak.asym_empir_1.name == 'asym_empir_1'
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_factory.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_factory.py
index 3b6024278..782ea31d4 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_factory.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_factory.py
@@ -17,8 +17,8 @@ def test_peak_factory_default_and_combinations_and_errors():
p1 = PeakFactory.create('pseudo-voigt')
assert p1.__class__.__name__ == 'CwlPseudoVoigt'
- p2 = PeakFactory.create('pseudo-voigt * ikeda-carpenter')
- assert p2.__class__.__name__ == 'TofPseudoVoigtIkedaCarpenter'
+ p2 = PeakFactory.create('jorgensen')
+ assert p2.__class__.__name__ == 'TofJorgensen'
p3 = PeakFactory.create('gaussian-damped-sinc')
assert p3.__class__.__name__ == 'TotalGaussianDampedSinc'
@@ -34,7 +34,7 @@ def test_peak_factory_default_and_combinations_and_errors():
scattering_type=ScatteringTypeEnum.BRAGG,
beam_mode=BeamModeEnum.TIME_OF_FLIGHT,
)
- assert tag_bragg_tof == 'pseudo-voigt * ikeda-carpenter'
+ assert tag_bragg_tof == 'jorgensen'
tag_total = PeakFactory.default_tag(
scattering_type=ScatteringTypeEnum.TOTAL,
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
index 78e25d52b..23ca7d967 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof.py
@@ -1,25 +1,40 @@
# SPDX-FileCopyrightText: 2026 EasyScience contributors
# SPDX-License-Identifier: BSD-3-Clause
-from easydiffraction.datablocks.experiment.categories.peak.tof import TofPseudoVoigt
-from easydiffraction.datablocks.experiment.categories.peak.tof import TofPseudoVoigtBackToBack
-from easydiffraction.datablocks.experiment.categories.peak.tof import TofPseudoVoigtIkedaCarpenter
+from easydiffraction.datablocks.experiment.categories.peak.tof import TofDoubleJorgensenVonDreele
+from easydiffraction.datablocks.experiment.categories.peak.tof import TofJorgensen
+from easydiffraction.datablocks.experiment.categories.peak.tof import TofJorgensenVonDreele
-def test_tof_pseudo_voigt_has_broadening_params():
- peak = TofPseudoVoigt()
+def test_tof_jorgensen_has_broadening_and_bbe_params():
+ peak = TofJorgensen()
assert peak.broad_gauss_sigma_0.name == 'gauss_sigma_0'
peak.broad_gauss_sigma_2 = 1.23
assert peak.broad_gauss_sigma_2.value == 1.23
+ assert peak.exp_rise_alpha_0.name == 'rise_alpha_0'
+ assert peak.exp_decay_beta_0.name == 'decay_beta_0'
-def test_tof_back_to_back_adds_ikeda_carpenter():
- peak = TofPseudoVoigtBackToBack()
- assert peak.asym_alpha_0.name == 'asym_alpha_0'
- peak.asym_alpha_1 = 0.77
- assert peak.asym_alpha_1.value == 0.77
+def test_tof_jorgensen_von_dreele_has_lorentzian_broadening():
+ peak = TofJorgensenVonDreele()
+ assert peak.broad_lorentz_gamma_0.name == 'lorentz_gamma_0'
+ peak.exp_rise_alpha_1 = 0.77
+ assert peak.exp_rise_alpha_1.value == 0.77
-def test_tof_ikeda_carpenter_has_mix_beta():
- peak = TofPseudoVoigtIkedaCarpenter()
- assert peak.broad_mix_beta_0.name == 'mix_beta_0'
+def test_tof_jorgensen_von_dreele_has_bbe_decay():
+ peak = TofJorgensenVonDreele()
+ assert peak.exp_decay_beta_0.name == 'decay_beta_0'
+
+
+def test_tof_double_jorgensen_von_dreele_has_double_bbe_params():
+ peak = TofDoubleJorgensenVonDreele()
+ # Gaussian + Lorentzian broadening
+ assert peak.broad_gauss_sigma_0.name == 'gauss_sigma_0'
+ assert peak.broad_lorentz_gamma_0.name == 'lorentz_gamma_0'
+ # Double-exp parameters
+ assert peak.dexp_rise_alpha_1.name == 'dexp_rise_alpha_1'
+ assert peak.dexp_decay_beta_00.name == 'dexp_decay_beta_00'
+ assert peak.dexp_switch_r_01.name == 'dexp_switch_r_01'
+ peak.dexp_decay_beta_10 = 0.33
+ assert peak.dexp_decay_beta_10.value == 0.33
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof_mixins.py b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof_mixins.py
index c2f114a0e..dcbcabab5 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof_mixins.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/peak/test_tof_mixins.py
@@ -4,39 +4,87 @@
import numpy as np
-def test_tof_broadening_and_asymmetry_mixins():
+def test_tof_gaussian_lorentzian_and_bbe_mixins():
from easydiffraction.datablocks.experiment.categories.peak.base import PeakBase
from easydiffraction.datablocks.experiment.categories.peak.tof_mixins import (
- IkedaCarpenterAsymmetryMixin,
+ TofBackToBackExponentialMixin,
+ )
+ from easydiffraction.datablocks.experiment.categories.peak.tof_mixins import (
+ TofGaussianBroadeningMixin,
+ )
+ from easydiffraction.datablocks.experiment.categories.peak.tof_mixins import (
+ TofLorentzianBroadeningMixin,
)
- from easydiffraction.datablocks.experiment.categories.peak.tof_mixins import TofBroadeningMixin
class TofPeak(
PeakBase,
- TofBroadeningMixin,
- IkedaCarpenterAsymmetryMixin,
+ TofGaussianBroadeningMixin,
+ TofLorentzianBroadeningMixin,
+ TofBackToBackExponentialMixin,
):
def __init__(self):
super().__init__()
p = TofPeak()
names = {param.name for param in p.parameters}
- # Broadening
+ # Gaussian broadening
assert {
'gauss_sigma_0',
'gauss_sigma_1',
'gauss_sigma_2',
+ }.issubset(names)
+ # Lorentzian broadening
+ assert {
'lorentz_gamma_0',
'lorentz_gamma_1',
'lorentz_gamma_2',
- 'mix_beta_0',
- 'mix_beta_1',
}.issubset(names)
- # Asymmetry
- assert {'asym_alpha_0', 'asym_alpha_1'}.issubset(names)
+ # BBE rise and decay
+ assert {'rise_alpha_0', 'rise_alpha_1'}.issubset(names)
+ assert {'decay_beta_0', 'decay_beta_1'}.issubset(names)
# Verify setters update values
p.broad_gauss_sigma_0 = 1.0
- p.asym_alpha_1 = 0.5
+ p.exp_rise_alpha_1 = 0.5
assert np.isclose(p.broad_gauss_sigma_0.value, 1.0)
- assert np.isclose(p.asym_alpha_1.value, 0.5)
+ assert np.isclose(p.exp_rise_alpha_1.value, 0.5)
+
+
+def test_tof_double_exponential_mixin():
+ from easydiffraction.datablocks.experiment.categories.peak.base import PeakBase
+ from easydiffraction.datablocks.experiment.categories.peak.tof_mixins import (
+ TofDoubleExponentialMixin,
+ )
+ from easydiffraction.datablocks.experiment.categories.peak.tof_mixins import (
+ TofGaussianBroadeningMixin,
+ )
+ from easydiffraction.datablocks.experiment.categories.peak.tof_mixins import (
+ TofLorentzianBroadeningMixin,
+ )
+
+ class DoublePeak(
+ PeakBase,
+ TofGaussianBroadeningMixin,
+ TofLorentzianBroadeningMixin,
+ TofDoubleExponentialMixin,
+ ):
+ def __init__(self):
+ super().__init__()
+
+ p = DoublePeak()
+ names = {param.name for param in p.parameters}
+ # Gaussian + Lorentzian broadening from existing mixins
+ assert {'gauss_sigma_0', 'gauss_sigma_1', 'gauss_sigma_2'}.issubset(names)
+ assert {'lorentz_gamma_0', 'lorentz_gamma_1', 'lorentz_gamma_2'}.issubset(names)
+ # Double-exp rise
+ assert {'dexp_rise_alpha_1', 'dexp_rise_alpha_2'}.issubset(names)
+ # Double-exp decay
+ assert {'dexp_decay_beta_00', 'dexp_decay_beta_01', 'dexp_decay_beta_10'}.issubset(names)
+ # Switching function
+ assert {'dexp_switch_r_01', 'dexp_switch_r_02', 'dexp_switch_r_03'}.issubset(names)
+
+ # Verify setters update values
+ p.dexp_rise_alpha_1 = 0.42
+ p.dexp_switch_r_03 = 1.5
+ assert np.isclose(p.dexp_rise_alpha_1.value, 0.42)
+ assert np.isclose(p.dexp_switch_r_03.value, 1.5)
diff --git a/tests/unit/easydiffraction/datablocks/experiment/categories/test_extinction.py b/tests/unit/easydiffraction/datablocks/experiment/categories/test_extinction.py
index dcee6f6e6..17ae1cfcc 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/categories/test_extinction.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/categories/test_extinction.py
@@ -3,26 +3,58 @@
def test_module_import():
- import easydiffraction.datablocks.experiment.categories.extinction.shelx as MUT
+ import easydiffraction.datablocks.experiment.categories.extinction.becker_coppens as MUT
- expected_module_name = 'easydiffraction.datablocks.experiment.categories.extinction.shelx'
+ expected_module_name = (
+ 'easydiffraction.datablocks.experiment.categories.extinction.becker_coppens'
+ )
actual_module_name = MUT.__name__
assert expected_module_name == actual_module_name
def test_extinction_defaults():
- from easydiffraction.datablocks.experiment.categories.extinction.shelx import ShelxExtinction
+ from easydiffraction.datablocks.experiment.categories.extinction.becker_coppens import (
+ BeckerCoppensExtinction,
+ )
- ext = ShelxExtinction()
+ ext = BeckerCoppensExtinction()
+ assert ext.model.value == 'gauss'
assert ext.mosaicity.value == 1.0
assert ext.radius.value == 1.0
assert ext._identity.category_code == 'extinction'
+def test_extinction_model_setter():
+ from easydiffraction.datablocks.experiment.categories.extinction.becker_coppens import (
+ BeckerCoppensExtinction,
+ )
+
+ ext = BeckerCoppensExtinction()
+
+ ext.model = 'lorentz'
+ assert ext.model.value == 'lorentz'
+
+ ext.model = 'gauss'
+ assert ext.model.value == 'gauss'
+
+
+def test_extinction_model_invalid():
+ from easydiffraction.datablocks.experiment.categories.extinction.becker_coppens import (
+ BeckerCoppensExtinction,
+ )
+
+ ext = BeckerCoppensExtinction()
+
+ ext.model = 'invalid'
+ assert ext.model.value == 'gauss' # keeps previous value
+
+
def test_extinction_property_setters():
- from easydiffraction.datablocks.experiment.categories.extinction.shelx import ShelxExtinction
+ from easydiffraction.datablocks.experiment.categories.extinction.becker_coppens import (
+ BeckerCoppensExtinction,
+ )
- ext = ShelxExtinction()
+ ext = BeckerCoppensExtinction()
ext.mosaicity = 0.5
assert ext.mosaicity.value == 0.5
@@ -32,9 +64,14 @@ def test_extinction_property_setters():
def test_extinction_cif_handler_names():
- from easydiffraction.datablocks.experiment.categories.extinction.shelx import ShelxExtinction
+ from easydiffraction.datablocks.experiment.categories.extinction.becker_coppens import (
+ BeckerCoppensExtinction,
+ )
+
+ ext = BeckerCoppensExtinction()
- ext = ShelxExtinction()
+ model_cif_names = ext._model._cif_handler.names
+ assert '_extinction.model' in model_cif_names
mosaicity_cif_names = ext._mosaicity._cif_handler.names
assert '_extinction.mosaicity' in mosaicity_cif_names
@@ -44,10 +81,12 @@ def test_extinction_cif_handler_names():
def test_extinction_type_info():
- from easydiffraction.datablocks.experiment.categories.extinction.shelx import ShelxExtinction
+ from easydiffraction.datablocks.experiment.categories.extinction.becker_coppens import (
+ BeckerCoppensExtinction,
+ )
- assert ShelxExtinction.type_info.tag == 'shelx'
- assert ShelxExtinction.type_info.description != ''
+ assert BeckerCoppensExtinction.type_info.tag == 'becker-coppens'
+ assert BeckerCoppensExtinction.type_info.description != ''
def test_extinction_factory_registration():
@@ -55,17 +94,19 @@ def test_extinction_factory_registration():
ExtinctionFactory,
)
- assert 'shelx' in ExtinctionFactory.supported_tags()
+ assert 'becker-coppens' in ExtinctionFactory.supported_tags()
def test_extinction_factory_create():
from easydiffraction.datablocks.experiment.categories.extinction.factory import (
ExtinctionFactory,
)
- from easydiffraction.datablocks.experiment.categories.extinction.shelx import ShelxExtinction
+ from easydiffraction.datablocks.experiment.categories.extinction.becker_coppens import (
+ BeckerCoppensExtinction,
+ )
- ext = ExtinctionFactory.create('shelx')
- assert isinstance(ext, ShelxExtinction)
+ ext = ExtinctionFactory.create('becker-coppens')
+ assert isinstance(ext, BeckerCoppensExtinction)
def test_extinction_factory_default_tag():
@@ -73,4 +114,4 @@ def test_extinction_factory_default_tag():
ExtinctionFactory,
)
- assert ExtinctionFactory.default_tag() == 'shelx'
+ assert ExtinctionFactory.default_tag() == 'becker-coppens'
diff --git a/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py b/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py
index e688fcd86..d18be2565 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/item/test_base.py
@@ -58,11 +58,11 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> int:
et._set_scattering_type(ScatteringTypeEnum.BRAGG.value)
ex = ConcretePd(name='ex1', type=et)
- ex._set_peak_profile_type('split pseudo-voigt')
+ ex._set_peak_profile_type('pseudo-voigt + empirical asymmetry')
# Profile type was switched
- assert ex.peak_profile_type == 'split pseudo-voigt'
- assert ex.peak.__class__.__name__ == 'CwlSplitPseudoVoigt'
+ assert ex.peak_profile_type == 'pseudo-voigt + empirical asymmetry'
+ assert ex.peak.__class__.__name__ == 'CwlPseudoVoigtEmpiricalAsymmetry'
# No console output was emitted
captured = capsys.readouterr().out
@@ -119,14 +119,14 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> int:
ex = ConcretePd(name='ex1', type=et)
- cif = 'data_ex1\n_peak.profile_type "split pseudo-voigt"\n'
+ cif = 'data_ex1\n_peak.profile_type "pseudo-voigt + empirical asymmetry"\n'
doc = gemmi.cif.read_string(cif)
block = doc.sole_block()
ex._restore_switchable_types(block)
- assert ex.peak_profile_type == 'split pseudo-voigt'
- assert ex.peak.__class__.__name__ == 'CwlSplitPseudoVoigt'
+ assert ex.peak_profile_type == 'pseudo-voigt + empirical asymmetry'
+ assert ex.peak.__class__.__name__ == 'CwlPseudoVoigtEmpiricalAsymmetry'
def test_base_experiment_restore_switchable_types_is_noop():
@@ -152,7 +152,7 @@ def _load_ascii_data_to_experiment(self, data_path: str) -> None:
ex = ConcreteBase(name='ex1', type=et)
- cif = 'data_ex1\n_peak.profile_type "split pseudo-voigt"\n'
+ cif = 'data_ex1\n_peak.profile_type "pseudo-voigt + empirical asymmetry"\n'
doc = gemmi.cif.read_string(cif)
block = doc.sole_block()
diff --git a/tests/unit/easydiffraction/datablocks/experiment/item/test_base_coverage.py b/tests/unit/easydiffraction/datablocks/experiment/item/test_base_coverage.py
index ed9d29955..8b6d63eb5 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/item/test_base_coverage.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/item/test_base_coverage.py
@@ -60,25 +60,6 @@ class TestExperimentBaseDiffrn:
def test_diffrn_defaults(self):
ex = ConcreteBase(name='ex1', type=_mk_type_powder_cwl_bragg())
assert ex.diffrn is not None
- assert isinstance(ex.diffrn_type, str)
-
- def test_diffrn_type_invalid(self):
- ex = ConcreteBase(name='ex1', type=_mk_type_powder_cwl_bragg())
- old_type = ex.diffrn_type
- ex.diffrn_type = 'nonexistent'
- assert ex.diffrn_type == old_type
-
- def test_show_supported_diffrn_types(self, capsys):
- ex = ConcreteBase(name='ex1', type=_mk_type_powder_cwl_bragg())
- ex.show_supported_diffrn_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_diffrn_type(self, capsys):
- ex = ConcreteBase(name='ex1', type=_mk_type_powder_cwl_bragg())
- ex.show_current_diffrn_type()
- out = capsys.readouterr().out
- assert ex.diffrn_type in out
class TestExperimentBaseCalculator:
@@ -135,75 +116,18 @@ class TestPdExperimentLinkedPhases:
def test_linked_phases_defaults(self):
ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
assert ex.linked_phases is not None
- assert isinstance(ex.linked_phases_type, str)
-
- def test_linked_phases_type_invalid(self):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- old_type = ex.linked_phases_type
- ex.linked_phases_type = 'nonexistent'
- assert ex.linked_phases_type == old_type
-
- def test_show_supported_linked_phases_types(self, capsys):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- ex.show_supported_linked_phases_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_linked_phases_type(self, capsys):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- ex.show_current_linked_phases_type()
- out = capsys.readouterr().out
- assert ex.linked_phases_type in out
class TestPdExperimentExcludedRegions:
def test_excluded_regions_defaults(self):
ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
assert ex.excluded_regions is not None
- assert isinstance(ex.excluded_regions_type, str)
-
- def test_excluded_regions_type_invalid(self):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- old_type = ex.excluded_regions_type
- ex.excluded_regions_type = 'nonexistent'
- assert ex.excluded_regions_type == old_type
-
- def test_show_supported_excluded_regions_types(self, capsys):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- ex.show_supported_excluded_regions_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_excluded_regions_type(self, capsys):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- ex.show_current_excluded_regions_type()
- out = capsys.readouterr().out
- assert ex.excluded_regions_type in out
class TestPdExperimentData:
def test_data_defaults(self):
ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
assert ex.data is not None
- assert isinstance(ex.data_type, str)
-
- def test_data_type_invalid(self):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- old_type = ex.data_type
- ex.data_type = 'nonexistent'
- assert ex.data_type == old_type
-
- def test_show_supported_data_types(self, capsys):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- ex.show_supported_data_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_data_type(self, capsys):
- ex = ConcretePd(name='pd1', type=_mk_type_powder_cwl_bragg())
- ex.show_current_data_type()
- out = capsys.readouterr().out
- assert ex.data_type in out
class TestPdExperimentPeak:
diff --git a/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc_coverage.py b/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc_coverage.py
index 69c86b0c0..b1bdf34f7 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc_coverage.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/item/test_bragg_sc_coverage.py
@@ -72,13 +72,10 @@ def test_switchable_categories(self):
assert isinstance(ex.extinction_type, str)
# linked crystal
assert ex.linked_crystal is not None
- assert isinstance(ex.linked_crystal_type, str)
# instrument
assert ex.instrument is not None
- assert isinstance(ex.instrument_type, str)
# data
assert ex.data is not None
- assert isinstance(ex.data_type, str)
def test_extinction_type_invalid(self):
ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
@@ -86,12 +83,6 @@ def test_extinction_type_invalid(self):
ex.extinction_type = 'bogus'
assert ex.extinction_type == old
- def test_linked_crystal_type_invalid(self):
- ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
- old = ex.linked_crystal_type
- ex.linked_crystal_type = 'bogus'
- assert ex.linked_crystal_type == old
-
def test_show_supported_extinction_types(self, capsys):
ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
ex.show_supported_extinction_types()
@@ -104,42 +95,6 @@ def test_show_current_extinction_type(self, capsys):
out = capsys.readouterr().out
assert ex.extinction_type in out
- def test_show_supported_linked_crystal_types(self, capsys):
- ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
- ex.show_supported_linked_crystal_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_linked_crystal_type(self, capsys):
- ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
- ex.show_current_linked_crystal_type()
- out = capsys.readouterr().out
- assert ex.linked_crystal_type in out
-
- def test_show_supported_instrument_types(self, capsys):
- ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
- ex.show_supported_instrument_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_instrument_type(self, capsys):
- ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
- ex.show_current_instrument_type()
- out = capsys.readouterr().out
- assert ex.instrument_type in out
-
- def test_show_supported_data_types(self, capsys):
- ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
- ex.show_supported_data_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_data_type(self, capsys):
- ex = CwlScExperiment(name='cwl_sc', type=_mk_type_sc_cwl())
- ex.show_current_data_type()
- out = capsys.readouterr().out
- assert ex.data_type in out
-
class TestTofScExperiment:
def test_init(self):
diff --git a/tests/unit/easydiffraction/datablocks/experiment/item/test_enums_coverage.py b/tests/unit/easydiffraction/datablocks/experiment/item/test_enums_coverage.py
index febdeb315..65d7345bf 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/item/test_enums_coverage.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/item/test_enums_coverage.py
@@ -123,7 +123,7 @@ def test_default_bragg_tof(self):
scattering_type=ScatteringTypeEnum.BRAGG,
beam_mode=BeamModeEnum.TIME_OF_FLIGHT,
)
- assert result is PeakProfileTypeEnum.PSEUDO_VOIGT_IKEDA_CARPENTER
+ assert result is PeakProfileTypeEnum.JORGENSEN
def test_default_total_cwl(self):
result = PeakProfileTypeEnum.default(
@@ -152,25 +152,30 @@ def test_description_pseudo_voigt(self):
assert isinstance(desc, str)
assert 'Pseudo-Voigt' in desc
- def test_description_split_pseudo_voigt(self):
- desc = PeakProfileTypeEnum.SPLIT_PSEUDO_VOIGT.description()
+ def test_description_pseudo_voigt_empirical_asymmetry(self):
+ desc = PeakProfileTypeEnum.PSEUDO_VOIGT_EMPIRICAL_ASYMMETRY.description()
assert isinstance(desc, str)
- assert 'Split' in desc
+ assert 'asymmetry' in desc.lower()
def test_description_thompson_cox_hastings(self):
desc = PeakProfileTypeEnum.THOMPSON_COX_HASTINGS.description()
assert isinstance(desc, str)
assert 'Thompson' in desc
- def test_description_pseudo_voigt_ikeda_carpenter(self):
- desc = PeakProfileTypeEnum.PSEUDO_VOIGT_IKEDA_CARPENTER.description()
+ def test_description_jorgensen(self):
+ desc = PeakProfileTypeEnum.JORGENSEN.description()
assert isinstance(desc, str)
- assert 'Ikeda' in desc
+ assert 'Jorgensen' in desc
- def test_description_pseudo_voigt_back_to_back(self):
- desc = PeakProfileTypeEnum.PSEUDO_VOIGT_BACK_TO_BACK.description()
+ def test_description_jorgensen_von_dreele(self):
+ desc = PeakProfileTypeEnum.JORGENSEN_VON_DREELE.description()
assert isinstance(desc, str)
- assert 'Back-to-Back' in desc
+ assert 'Jorgensen' in desc
+
+ def test_description_double_jorgensen_von_dreele(self):
+ desc = PeakProfileTypeEnum.DOUBLE_JORGENSEN_VON_DREELE.description()
+ assert isinstance(desc, str)
+ assert 'type0m' in desc
def test_description_gaussian_damped_sinc(self):
desc = PeakProfileTypeEnum.GAUSSIAN_DAMPED_SINC.description()
diff --git a/tests/unit/easydiffraction/datablocks/experiment/item/test_factory.py b/tests/unit/easydiffraction/datablocks/experiment/item/test_factory.py
index 200e6cc2d..55d639682 100644
--- a/tests/unit/easydiffraction/datablocks/experiment/item/test_factory.py
+++ b/tests/unit/easydiffraction/datablocks/experiment/item/test_factory.py
@@ -43,7 +43,7 @@ def test_from_cif_str_restores_non_default_peak_profile_type():
radiation_probe='x-ray',
scattering_type='bragg',
)
- expt.peak_profile_type = 'split pseudo-voigt'
+ expt.peak_profile_type = 'pseudo-voigt + empirical asymmetry'
expt.peak.asym_empir_1 = -0.005
expt.peak.asym_empir_2 = 0.067
expt.peak.broad_gauss_u = 0.039
@@ -52,8 +52,8 @@ def test_from_cif_str_restores_non_default_peak_profile_type():
loaded = ExperimentFactory.from_cif_str(cif_str)
- assert loaded.peak_profile_type == 'split pseudo-voigt'
- assert loaded.peak.__class__.__name__ == 'CwlSplitPseudoVoigt'
+ assert loaded.peak_profile_type == 'pseudo-voigt + empirical asymmetry'
+ assert loaded.peak.__class__.__name__ == 'CwlPseudoVoigtEmpiricalAsymmetry'
assert abs(loaded.peak.asym_empir_1.value - (-0.005)) < 1e-6
assert abs(loaded.peak.asym_empir_2.value - 0.067) < 1e-6
assert abs(loaded.peak.broad_gauss_u.value - 0.039) < 1e-6
diff --git a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_site_aniso.py b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_site_aniso.py
new file mode 100644
index 000000000..831158e7e
--- /dev/null
+++ b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_site_aniso.py
@@ -0,0 +1,537 @@
+# SPDX-FileCopyrightText: 2026 EasyScience contributors
+# SPDX-License-Identifier: BSD-3-Clause
+"""Tests for atom_site_aniso category (default and factory)."""
+
+import math
+
+
+# ------------------------------------------------------------------
+# Module import
+# ------------------------------------------------------------------
+
+
+def test_module_import():
+ import easydiffraction.datablocks.structure.categories.atom_site_aniso as MUT
+
+ expected_module_name = 'easydiffraction.datablocks.structure.categories.atom_site_aniso'
+ actual_module_name = MUT.__name__
+ assert expected_module_name == actual_module_name
+
+
+# ------------------------------------------------------------------
+# Factory
+# ------------------------------------------------------------------
+
+
+class TestAtomSiteAnisoFactory:
+ def test_supported_tags(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.factory import (
+ AtomSiteAnisoFactory,
+ )
+
+ tags = AtomSiteAnisoFactory.supported_tags()
+ assert 'default' in tags
+
+ def test_default_tag(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.factory import (
+ AtomSiteAnisoFactory,
+ )
+
+ assert AtomSiteAnisoFactory.default_tag() == 'default'
+
+ def test_create(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAnisoCollection,
+ )
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.factory import (
+ AtomSiteAnisoFactory,
+ )
+
+ obj = AtomSiteAnisoFactory.create('default')
+ assert isinstance(obj, AtomSiteAnisoCollection)
+
+
+# ------------------------------------------------------------------
+# AtomSiteAniso item
+# ------------------------------------------------------------------
+
+
+class TestAtomSiteAniso:
+ def test_instantiation(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAniso,
+ )
+
+ entry = AtomSiteAniso()
+ assert entry is not None
+
+ def test_identity_category_code(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAniso,
+ )
+
+ entry = AtomSiteAniso()
+ assert entry._identity.category_code == 'atom_site_aniso'
+
+ def test_defaults(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAniso,
+ )
+
+ entry = AtomSiteAniso()
+ assert entry.label.value == ''
+ assert entry.adp_11.value == 0.0
+ assert entry.adp_22.value == 0.0
+ assert entry.adp_33.value == 0.0
+ assert entry.adp_12.value == 0.0
+ assert entry.adp_13.value == 0.0
+ assert entry.adp_23.value == 0.0
+
+ def test_label_setter(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAniso,
+ )
+
+ entry = AtomSiteAniso()
+ entry.label = 'Si'
+ assert entry.label.value == 'Si'
+
+ def test_tensor_setters(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAniso,
+ )
+
+ entry = AtomSiteAniso()
+ entry.adp_11 = 0.01
+ entry.adp_22 = 0.02
+ entry.adp_33 = 0.03
+ entry.adp_12 = 0.04
+ entry.adp_13 = 0.05
+ entry.adp_23 = 0.06
+ assert entry.adp_11.value == 0.01
+ assert entry.adp_22.value == 0.02
+ assert entry.adp_33.value == 0.03
+ assert entry.adp_12.value == 0.04
+ assert entry.adp_13.value == 0.05
+ assert entry.adp_23.value == 0.06
+
+ def test_dual_cif_names(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAniso,
+ )
+
+ entry = AtomSiteAniso()
+ # Default order: B first
+ assert entry._adp_11._cif_handler.names[0] == '_atom_site_aniso.B_11'
+ assert entry._adp_11._cif_handler.names[1] == '_atom_site_aniso.U_11'
+
+ def test_identity_entry_name_follows_label(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAniso,
+ )
+
+ entry = AtomSiteAniso()
+ entry.label = 'Fe1'
+ assert entry._identity.category_entry_name == 'Fe1'
+
+
+# ------------------------------------------------------------------
+# AtomSiteAnisoCollection
+# ------------------------------------------------------------------
+
+
+class TestAtomSiteAnisoCollection:
+ def test_type_info(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAnisoCollection,
+ )
+
+ assert AtomSiteAnisoCollection.type_info.tag == 'default'
+
+ def test_instantiation(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAnisoCollection,
+ )
+
+ coll = AtomSiteAnisoCollection()
+ assert coll is not None
+ assert len(coll) == 0
+
+ def test_skip_cif_serialization_no_parent(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAnisoCollection,
+ )
+
+ coll = AtomSiteAnisoCollection()
+ # No parent → should skip
+ assert coll._skip_cif_serialization() is True
+
+ def test_skip_cif_serialization_isotropic(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='Si', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure._sync_atom_site_aniso()
+ assert structure.atom_site_aniso._skip_cif_serialization() is True
+
+ def test_skip_cif_serialization_anisotropic(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='Si', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure._sync_atom_site_aniso()
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ assert structure.atom_site_aniso._skip_cif_serialization() is False
+
+
+# ------------------------------------------------------------------
+# Structure ↔ aniso sync
+# ------------------------------------------------------------------
+
+
+class TestStructureAnisoSync:
+ def test_sync_adds_missing_entries(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='Si', type_symbol='Si')
+ structure._sync_atom_site_aniso()
+ assert 'Si' in structure.atom_site_aniso
+ assert structure.atom_site_aniso['Si'].label.value == 'Si'
+
+ def test_sync_removes_stale_entries(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='Si', type_symbol='Si')
+ structure.atom_sites.create(label='O', type_symbol='O')
+ structure._sync_atom_site_aniso()
+ assert len(structure.atom_site_aniso) == 2
+
+ structure.atom_sites.remove('O')
+ structure._sync_atom_site_aniso()
+ assert len(structure.atom_site_aniso) == 1
+ assert 'Si' in structure.atom_site_aniso
+
+ def test_sync_multiple_atoms(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='La', type_symbol='La')
+ structure.atom_sites.create(label='Ba', type_symbol='Ba')
+ structure.atom_sites.create(label='Co', type_symbol='Co')
+ structure._sync_atom_site_aniso()
+ assert len(structure.atom_site_aniso) == 3
+ for lbl in ('La', 'Ba', 'Co'):
+ assert lbl in structure.atom_site_aniso
+
+
+# ------------------------------------------------------------------
+# ADP type conversion (iso ↔ ani)
+# ------------------------------------------------------------------
+
+
+class TestAdpTypeConversion:
+ def _make_structure_with_atom(self, adp_type='Biso', adp_iso=0.5):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(
+ label='Si',
+ type_symbol='Si',
+ adp_type=adp_type,
+ adp_iso=adp_iso,
+ )
+ structure._sync_atom_site_aniso()
+ return structure
+
+ def test_biso_to_bani_seeds_diagonal(self):
+ structure = self._make_structure_with_atom(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ aniso = structure.atom_site_aniso['Si']
+ assert aniso.adp_11.value == 0.5
+ assert aniso.adp_22.value == 0.5
+ assert aniso.adp_33.value == 0.5
+ assert aniso.adp_12.value == 0.0
+ assert aniso.adp_13.value == 0.0
+ assert aniso.adp_23.value == 0.0
+
+ def test_biso_to_uani_seeds_converted_diagonal(self):
+ factor = 8.0 * math.pi**2
+ structure = self._make_structure_with_atom(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ aniso = structure.atom_site_aniso['Si']
+ expected_u = 0.5 / factor
+ assert math.isclose(aniso.adp_11.value, expected_u, rel_tol=1e-10)
+ assert math.isclose(aniso.adp_22.value, expected_u, rel_tol=1e-10)
+ assert math.isclose(aniso.adp_33.value, expected_u, rel_tol=1e-10)
+
+ def test_bani_to_biso_collapses_diagonal(self):
+ structure = self._make_structure_with_atom(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ # Modify diagonal
+ aniso = structure.atom_site_aniso['Si']
+ aniso.adp_11 = 0.3
+ aniso.adp_22 = 0.6
+ aniso.adp_33 = 0.9
+ structure.atom_sites['Si'].adp_type = 'Biso'
+ expected = (0.3 + 0.6 + 0.9) / 3.0
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, expected, rel_tol=1e-10)
+
+ def test_uiso_to_uani_seeds_diagonal(self):
+ structure = self._make_structure_with_atom(adp_type='Uiso', adp_iso=0.05)
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ aniso = structure.atom_site_aniso['Si']
+ assert math.isclose(aniso.adp_11.value, 0.05, rel_tol=1e-10)
+
+ def test_bani_to_uani_converts_values(self):
+ factor = 8.0 * math.pi**2
+ structure = self._make_structure_with_atom(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ # Now ani values are B=0.5
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ aniso = structure.atom_site_aniso['Si']
+ expected_u = 0.5 / factor
+ assert math.isclose(aniso.adp_11.value, expected_u, rel_tol=1e-10)
+
+ def test_round_trip_biso_uani_biso(self):
+ structure = self._make_structure_with_atom(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ structure.atom_sites['Si'].adp_type = 'Biso'
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, 0.5, rel_tol=1e-10)
+
+
+# ------------------------------------------------------------------
+# CIF name reordering
+# ------------------------------------------------------------------
+
+
+class TestCifNameReordering:
+ def test_biso_cif_names_default_order(self):
+ from easydiffraction.datablocks.structure.categories.atom_sites.default import AtomSite
+
+ site = AtomSite()
+ assert site._adp_iso._cif_handler.names[0] == '_atom_site.B_iso_or_equiv'
+
+ def test_uiso_reorders_iso_cif_names(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='Si', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure._sync_atom_site_aniso()
+ structure.atom_sites['Si'].adp_type = 'Uiso'
+ assert (
+ structure.atom_sites['Si']._adp_iso._cif_handler.names[0]
+ == '_atom_site.U_iso_or_equiv'
+ )
+
+ def test_bani_reorders_aniso_cif_names(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='Si', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure._sync_atom_site_aniso()
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ aniso = structure.atom_site_aniso['Si']
+ assert aniso._adp_11._cif_handler.names[0] == '_atom_site_aniso.B_11'
+
+ def test_uani_reorders_aniso_cif_names(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='Si', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure._sync_atom_site_aniso()
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ aniso = structure.atom_site_aniso['Si']
+ assert aniso._adp_11._cif_handler.names[0] == '_atom_site_aniso.U_11'
+
+
+# ------------------------------------------------------------------
+# _iso_labels helper
+# ------------------------------------------------------------------
+
+
+class TestIsoLabels:
+ def test_all_iso_returns_all_labels(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='A', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites.create(label='B', type_symbol='O', adp_type='Uiso', adp_iso=0.01)
+ structure._sync_atom_site_aniso()
+ labels = structure.atom_site_aniso._iso_labels()
+ assert labels == {'A', 'B'}
+
+ def test_all_aniso_returns_empty(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='A', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure._sync_atom_site_aniso()
+ structure.atom_sites['A'].adp_type = 'Bani'
+ labels = structure.atom_site_aniso._iso_labels()
+ assert labels == set()
+
+ def test_mixed_returns_only_iso(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='A', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites.create(label='B', type_symbol='O', adp_type='Biso', adp_iso=0.3)
+ structure._sync_atom_site_aniso()
+ structure.atom_sites['A'].adp_type = 'Bani'
+ labels = structure.atom_site_aniso._iso_labels()
+ assert labels == {'B'}
+
+ def test_no_parent_returns_empty(self):
+ from easydiffraction.datablocks.structure.categories.atom_site_aniso.default import (
+ AtomSiteAnisoCollection,
+ )
+
+ coll = AtomSiteAnisoCollection()
+ assert coll._iso_labels() == set()
+
+
+# ------------------------------------------------------------------
+# _format_cif_row (? for iso atoms)
+# ------------------------------------------------------------------
+
+
+class TestFormatCifRow:
+ def _make_structure(self):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(label='A', type_symbol='Si', adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites.create(label='B', type_symbol='O', adp_type='Biso', adp_iso=0.3)
+ structure._sync_atom_site_aniso()
+ return structure
+
+ def test_iso_atom_gets_question_marks(self):
+ structure = self._make_structure()
+ structure.atom_sites['A'].adp_type = 'Bani'
+ aniso_coll = structure.atom_site_aniso
+ row = aniso_coll._format_cif_row(aniso_coll['B'])
+ assert row is not None
+ assert len(row) == 7
+ assert row[0] == 'B'
+ assert all(v == '?' for v in row[1:])
+
+ def test_aniso_atom_returns_none(self):
+ structure = self._make_structure()
+ structure.atom_sites['A'].adp_type = 'Bani'
+ aniso_coll = structure.atom_site_aniso
+ row = aniso_coll._format_cif_row(aniso_coll['A'])
+ assert row is None
+
+ def test_cif_output_has_question_marks_for_iso(self):
+ structure = self._make_structure()
+ structure.atom_sites['A'].adp_type = 'Bani'
+ cif = structure.atom_site_aniso.as_cif
+ lines = cif.strip().split('\n')
+ data_lines = [l for l in lines if not l.startswith(('loop_', '_atom_site_aniso'))]
+ # B is iso → should have ?
+ b_line = next(l for l in data_lines if l.strip().startswith('B'))
+ assert '?' in b_line
+ # A is aniso → should not have ?
+ a_line = next(l for l in data_lines if l.strip().startswith('A'))
+ assert '?' not in a_line
+
+ def test_all_aniso_no_question_marks(self):
+ structure = self._make_structure()
+ structure.atom_sites['A'].adp_type = 'Bani'
+ structure.atom_sites['B'].adp_type = 'Bani'
+ cif = structure.atom_site_aniso.as_cif
+ assert '?' not in cif
+
+ def test_all_iso_cif_suppressed(self):
+ structure = self._make_structure()
+ cif = structure.atom_site_aniso.as_cif
+ assert cif == ''
+
+
+# ------------------------------------------------------------------
+# Additional ADP type switching paths
+# ------------------------------------------------------------------
+
+
+class TestAdpTypeSwitchingPaths:
+ def _make_structure(self, adp_type='Biso', adp_iso=0.5):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(
+ label='Si',
+ type_symbol='Si',
+ adp_type=adp_type,
+ adp_iso=adp_iso,
+ )
+ structure._sync_atom_site_aniso()
+ return structure
+
+ def test_uani_to_uiso_collapses(self):
+ structure = self._make_structure(adp_type='Uiso', adp_iso=0.05)
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ aniso = structure.atom_site_aniso['Si']
+ aniso.adp_11 = 0.01
+ aniso.adp_22 = 0.02
+ aniso.adp_33 = 0.03
+ structure.atom_sites['Si'].adp_type = 'Uiso'
+ expected = (0.01 + 0.02 + 0.03) / 3.0
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, expected, rel_tol=1e-10)
+
+ def test_uani_to_biso_converts_and_collapses(self):
+ factor = 8.0 * math.pi**2
+ structure = self._make_structure(adp_type='Uiso', adp_iso=0.05)
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ aniso = structure.atom_site_aniso['Si']
+ aniso.adp_11 = 0.01
+ aniso.adp_22 = 0.02
+ aniso.adp_33 = 0.03
+ structure.atom_sites['Si'].adp_type = 'Biso'
+ expected_b = (0.01 + 0.02 + 0.03) / 3.0 * factor
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, expected_b, rel_tol=1e-10)
+
+ def test_uani_to_bani_converts_values(self):
+ factor = 8.0 * math.pi**2
+ structure = self._make_structure(adp_type='Uiso', adp_iso=0.05)
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ aniso = structure.atom_site_aniso['Si']
+ expected_b = 0.05 * factor
+ assert math.isclose(aniso.adp_11.value, expected_b, rel_tol=1e-10)
+
+ def test_biso_to_uiso_converts(self):
+ factor = 8.0 * math.pi**2
+ structure = self._make_structure(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Uiso'
+ expected_u = 0.5 / factor
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, expected_u, rel_tol=1e-10)
+
+ def test_uiso_to_biso_converts(self):
+ factor = 8.0 * math.pi**2
+ u_val = 0.005
+ structure = self._make_structure(adp_type='Uiso', adp_iso=u_val)
+ structure.atom_sites['Si'].adp_type = 'Biso'
+ expected_b = u_val * factor
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, expected_b, rel_tol=1e-10)
+
+ def test_round_trip_uiso_bani_uiso(self):
+ structure = self._make_structure(adp_type='Uiso', adp_iso=0.05)
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ structure.atom_sites['Si'].adp_type = 'Uiso'
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, 0.05, rel_tol=1e-10)
+
+ def test_round_trip_biso_bani_biso(self):
+ structure = self._make_structure(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ structure.atom_sites['Si'].adp_type = 'Biso'
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, 0.5, rel_tol=1e-10)
+
+ def test_adp_iso_not_free_when_aniso(self):
+ structure = self._make_structure(adp_type='Biso', adp_iso=0.5)
+ structure.space_group.name_h_m = 'P m -3 m'
+ structure.atom_sites['Si'].adp_iso.free = True
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ structure.atom_sites._update()
+ assert structure.atom_sites['Si'].adp_iso.free is False
diff --git a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py
index e47cd084f..60a74a683 100644
--- a/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py
+++ b/tests/unit/easydiffraction/datablocks/structure/categories/test_atom_sites.py
@@ -60,7 +60,7 @@ def test_defaults(self):
assert site.fract_y.value == 0.0
assert site.fract_z.value == 0.0
assert site.occupancy.value == 1.0
- assert site.b_iso.value == 0.0
+ assert site.adp_iso.value == 0.0
assert site.adp_type.value == 'Biso'
def test_label_setter(self):
@@ -95,12 +95,12 @@ def test_occupancy_setter(self):
site.occupancy = 0.5
assert site.occupancy.value == 0.5
- def test_b_iso_setter(self):
+ def test_adp_iso_setter(self):
from easydiffraction.datablocks.structure.categories.atom_sites.default import AtomSite
site = AtomSite()
- site.b_iso = 1.5
- assert site.b_iso.value == 1.5
+ site.adp_iso = 1.5
+ assert site.adp_iso.value == 1.5
def test_type_symbol_allowed_values(self):
from easydiffraction.datablocks.structure.categories.atom_sites.default import AtomSite
@@ -130,3 +130,120 @@ def test_instantiation(self):
sites = AtomSites()
assert sites is not None
+
+
+# ------------------------------------------------------------------
+# _sync_iso_from_aniso
+# ------------------------------------------------------------------
+
+
+class TestSyncIsoFromAniso:
+ def _make_structure(self, adp_type='Biso', adp_iso=0.5):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(
+ label='Si',
+ type_symbol='Si',
+ adp_type=adp_type,
+ adp_iso=adp_iso,
+ )
+ structure._sync_atom_site_aniso()
+ return structure
+
+ def test_sync_updates_iso_for_bani_atom(self):
+ import math
+
+ structure = self._make_structure(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ aniso = structure.atom_site_aniso['Si']
+ aniso.adp_11 = 0.3
+ aniso.adp_22 = 0.6
+ aniso.adp_33 = 0.9
+ structure.atom_sites._sync_iso_from_aniso()
+ expected = (0.3 + 0.6 + 0.9) / 3.0
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, expected, rel_tol=1e-10)
+
+ def test_sync_updates_iso_for_uani_atom(self):
+ import math
+
+ structure = self._make_structure(adp_type='Uiso', adp_iso=0.05)
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ aniso = structure.atom_site_aniso['Si']
+ aniso.adp_11 = 0.01
+ aniso.adp_22 = 0.02
+ aniso.adp_33 = 0.03
+ structure.atom_sites._sync_iso_from_aniso()
+ expected = (0.01 + 0.02 + 0.03) / 3.0
+ assert math.isclose(structure.atom_sites['Si'].adp_iso.value, expected, rel_tol=1e-10)
+
+ def test_sync_skips_iso_atoms(self):
+ structure = self._make_structure(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites._sync_iso_from_aniso()
+ assert structure.atom_sites['Si'].adp_iso.value == 0.5
+
+ def test_update_calls_sync(self):
+ """Verify _update() triggers _sync_iso_from_aniso().
+
+ In P m -3 m Wyckoff a, symmetry forces U11=U22=U33.
+ We set all diags to 0.3 (satisfying the constraint), then
+ manually overwrite adp_iso to a wrong value. After _update(),
+ adp_iso must be resynced from the (still-equal) diags.
+ """
+ structure = self._make_structure(adp_type='Biso', adp_iso=0.5)
+ structure.space_group.name_h_m = 'P m -3 m'
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ aniso = structure.atom_site_aniso['Si']
+ aniso.adp_11 = 0.3
+ aniso.adp_22 = 0.3
+ aniso.adp_33 = 0.3
+ # Force adp_iso to a wrong value so we can confirm _update resyncs it
+ structure.atom_sites['Si'].adp_iso = 0.99
+ structure.atom_sites._update()
+ assert structure.atom_sites['Si'].adp_iso.value == 0.3
+
+
+# ------------------------------------------------------------------
+# adp_iso_as_b property
+# ------------------------------------------------------------------
+
+
+class TestAdpIsoAsB:
+ def _make_structure(self, adp_type='Biso', adp_iso=0.5):
+ from easydiffraction.datablocks.structure.item.base import Structure
+
+ structure = Structure(name='test')
+ structure.atom_sites.create(
+ label='Si',
+ type_symbol='Si',
+ adp_type=adp_type,
+ adp_iso=adp_iso,
+ )
+ structure._sync_atom_site_aniso()
+ return structure
+
+ def test_biso_as_b_returns_same_value(self):
+ structure = self._make_structure(adp_type='Biso', adp_iso=0.5)
+ assert structure.atom_sites['Si'].adp_iso_as_b == 0.5
+
+ def test_uiso_as_b_converts(self):
+ import math
+
+ u_val = 0.005
+ structure = self._make_structure(adp_type='Uiso', adp_iso=u_val)
+ expected_b = u_val * 8.0 * math.pi**2
+ assert math.isclose(structure.atom_sites['Si'].adp_iso_as_b, expected_b, rel_tol=1e-10)
+
+ def test_bani_as_b_returns_iso_value(self):
+ structure = self._make_structure(adp_type='Biso', adp_iso=0.5)
+ structure.atom_sites['Si'].adp_type = 'Bani'
+ assert structure.atom_sites['Si'].adp_iso_as_b == 0.5
+
+ def test_uani_as_b_converts(self):
+ import math
+
+ u_val = 0.005
+ structure = self._make_structure(adp_type='Uiso', adp_iso=u_val)
+ structure.atom_sites['Si'].adp_type = 'Uani'
+ expected_b = u_val * 8.0 * math.pi**2
+ assert math.isclose(structure.atom_sites['Si'].adp_iso_as_b, expected_b, rel_tol=1e-10)
diff --git a/tests/unit/easydiffraction/datablocks/structure/item/test_base_coverage.py b/tests/unit/easydiffraction/datablocks/structure/item/test_base_coverage.py
index a8c4b5fb7..6d8967703 100644
--- a/tests/unit/easydiffraction/datablocks/structure/item/test_base_coverage.py
+++ b/tests/unit/easydiffraction/datablocks/structure/item/test_base_coverage.py
@@ -43,124 +43,49 @@ def test_setter_type_check(self, structure):
# ------------------------------------------------------------------
-# Cell (switchable-category)
+# Cell (read-only, single type)
# ------------------------------------------------------------------
class TestStructureCell:
- def test_default_cell_type(self, structure):
- assert structure.cell_type == CellFactory.default_tag()
-
def test_cell_returns_cell_instance(self, structure):
assert isinstance(structure.cell, Cell)
- def test_cell_type_setter_valid(self, structure, capsys):
- supported = CellFactory.supported_tags()
- assert len(supported) > 0
- tag = supported[0]
- structure.cell_type = tag
- assert structure.cell_type == tag
-
- def test_cell_type_setter_invalid_keeps_old(self, structure):
- old_type = structure.cell_type
- structure.cell_type = 'nonexistent-type'
- assert structure.cell_type == old_type
-
def test_cell_setter_replaces_instance(self, structure):
new_cell = CellFactory.create(CellFactory.default_tag())
structure.cell = new_cell
assert structure.cell is new_cell
- def test_show_supported_cell_types(self, structure, capsys):
- structure.show_supported_cell_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_cell_type(self, structure, capsys):
- structure.show_current_cell_type()
- out = capsys.readouterr().out
- assert structure.cell_type in out
-
# ------------------------------------------------------------------
-# Space group (switchable-category)
+# Space group (read-only, single type)
# ------------------------------------------------------------------
class TestStructureSpaceGroup:
- def test_default_space_group_type(self, structure):
- assert structure.space_group_type == SpaceGroupFactory.default_tag()
-
def test_space_group_returns_instance(self, structure):
assert isinstance(structure.space_group, SpaceGroup)
- def test_space_group_type_setter_valid(self, structure, capsys):
- supported = SpaceGroupFactory.supported_tags()
- assert len(supported) > 0
- tag = supported[0]
- structure.space_group_type = tag
- assert structure.space_group_type == tag
-
- def test_space_group_type_setter_invalid_keeps_old(self, structure):
- old_type = structure.space_group_type
- structure.space_group_type = 'nonexistent-type'
- assert structure.space_group_type == old_type
-
def test_space_group_setter_replaces_instance(self, structure):
new_sg = SpaceGroupFactory.create(SpaceGroupFactory.default_tag())
structure.space_group = new_sg
assert structure.space_group is new_sg
- def test_show_supported_space_group_types(self, structure, capsys):
- structure.show_supported_space_group_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_space_group_type(self, structure, capsys):
- structure.show_current_space_group_type()
- out = capsys.readouterr().out
- assert structure.space_group_type in out
-
# ------------------------------------------------------------------
-# Atom sites (switchable-category)
+# Atom sites (read-only, single type)
# ------------------------------------------------------------------
class TestStructureAtomSites:
- def test_default_atom_sites_type(self, structure):
- assert structure.atom_sites_type == AtomSitesFactory.default_tag()
-
def test_atom_sites_returns_instance(self, structure):
assert isinstance(structure.atom_sites, AtomSites)
- def test_atom_sites_type_setter_valid(self, structure, capsys):
- supported = AtomSitesFactory.supported_tags()
- assert len(supported) > 0
- tag = supported[0]
- structure.atom_sites_type = tag
- assert structure.atom_sites_type == tag
-
- def test_atom_sites_type_setter_invalid_keeps_old(self, structure):
- old_type = structure.atom_sites_type
- structure.atom_sites_type = 'nonexistent-type'
- assert structure.atom_sites_type == old_type
-
def test_atom_sites_setter_replaces_instance(self, structure):
new_as = AtomSitesFactory.create(AtomSitesFactory.default_tag())
structure.atom_sites = new_as
assert structure.atom_sites is new_as
- def test_show_supported_atom_sites_types(self, structure, capsys):
- structure.show_supported_atom_sites_types()
- out = capsys.readouterr().out
- assert len(out) > 0
-
- def test_show_current_atom_sites_type(self, structure, capsys):
- structure.show_current_atom_sites_type()
- out = capsys.readouterr().out
- assert structure.atom_sites_type in out
-
# ------------------------------------------------------------------
# Display methods
diff --git a/tests/unit/easydiffraction/display/test_plotting.py b/tests/unit/easydiffraction/display/test_plotting.py
index 9ff1c5a04..a40b2ba1a 100644
--- a/tests/unit/easydiffraction/display/test_plotting.py
+++ b/tests/unit/easydiffraction/display/test_plotting.py
@@ -1,9 +1,16 @@
# SPDX-FileCopyrightText: 2026 EasyScience contributors
# SPDX-License-Identifier: BSD-3-Clause
+import re
+
import pytest
+def _strip_markup(text: str) -> str:
+ """Remove Rich color markup tags like [red]...[/red]."""
+ return re.sub(r'\[(\w+)\](.*?)\[/\1\]', r'\2', text)
+
+
def test_module_import():
import easydiffraction.display.plotting as MUT
@@ -219,7 +226,7 @@ class Project:
assert df.iloc[0, 0] == 'phase.cell.length_a'
assert df.iloc[0, 1] == ''
assert df.iloc[1, 0] == 'phase.cell.length_b'
- assert df.iloc[1, 1].strip() == '0.167'
+ assert _strip_markup(df.iloc[1, 1]).strip() == '0.167'
def test_plot_param_correlations_renders_plotly_heatmap(monkeypatch):
@@ -420,7 +427,7 @@ class Project:
assert df.iloc[0, 0] == 'phase.scale'
assert df.iloc[0, 1] == ''
assert df.iloc[1, 0] == 'phase.cell.length_a'
- assert df.iloc[1, 1].strip() == '0.82'
+ assert _strip_markup(df.iloc[1, 1]).strip() == '0.82'
def test_plot_param_correlations_hides_subthreshold_table_values(monkeypatch):
@@ -489,11 +496,11 @@ class Project:
assert df.iloc[0, 1] == ''
assert df.iloc[1, 1] == ''
assert df.iloc[2, 1] == ''
- assert df.iloc[2, 2].strip() == '-0.91'
+ assert _strip_markup(df.iloc[2, 2]).strip() == '-0.91'
assert df.iloc[3, 1] == ''
assert df.iloc[3, 2] == ''
- assert df.iloc[3, 3].strip() == '-0.89'
- assert df.iloc[4, 1].strip() == '0.82'
+ assert _strip_markup(df.iloc[3, 3]).strip() == '-0.89'
+ assert _strip_markup(df.iloc[4, 1]).strip() == '0.82'
assert df.iloc[4, 2] == ''
assert df.iloc[4, 3] == ''
assert df.iloc[4, 4] == ''
diff --git a/tests/unit/easydiffraction/io/cif/test_parse.py b/tests/unit/easydiffraction/io/cif/test_parse.py
index a4edebf37..35d3b3461 100644
--- a/tests/unit/easydiffraction/io/cif/test_parse.py
+++ b/tests/unit/easydiffraction/io/cif/test_parse.py
@@ -76,11 +76,11 @@ def test_unquoted_value(self):
def test_double_quoted_value(self):
from easydiffraction.io.cif.parse import read_cif_str
- block = self._block('_peak.profile_type "split pseudo-voigt"\n')
- assert read_cif_str(block, '_peak.profile_type') == 'split pseudo-voigt'
+ block = self._block('_peak.profile_type "pseudo-voigt + empirical asymmetry"\n')
+ assert read_cif_str(block, '_peak.profile_type') == 'pseudo-voigt + empirical asymmetry'
def test_single_quoted_value(self):
from easydiffraction.io.cif.parse import read_cif_str
- block = self._block("_peak.profile_type 'split pseudo-voigt'\n")
- assert read_cif_str(block, '_peak.profile_type') == 'split pseudo-voigt'
+ block = self._block("_peak.profile_type 'pseudo-voigt + empirical asymmetry'\n")
+ assert read_cif_str(block, '_peak.profile_type') == 'pseudo-voigt + empirical asymmetry'
diff --git a/tests/unit/easydiffraction/io/cif/test_serialize.py b/tests/unit/easydiffraction/io/cif/test_serialize.py
index e79d0d972..fc8f1fa2f 100644
--- a/tests/unit/easydiffraction/io/cif/test_serialize.py
+++ b/tests/unit/easydiffraction/io/cif/test_serialize.py
@@ -13,8 +13,8 @@ def test_module_import():
def test_format_value_quotes_whitespace_strings():
import easydiffraction.io.cif.serialize as MUT
- assert MUT.format_value('a b') == ' "a b"'
- assert MUT.format_value('ab') == ' ab'
+ assert MUT.format_value('a b') == '"a b"'
+ assert MUT.format_value('ab') == 'ab'
def test_param_to_cif_minimal():
@@ -27,7 +27,7 @@ def __init__(self):
self.value = 3
p = P()
- assert MUT.param_to_cif(p) == '_x.y 3.00000000'
+ assert MUT.param_to_cif(p) == '_x.y 3.00000000'
def test_category_collection_to_cif_empty_and_one_row():
diff --git a/tests/unit/easydiffraction/io/cif/test_serialize_more.py b/tests/unit/easydiffraction/io/cif/test_serialize_more.py
index 8be11b204..f8e5dfd25 100644
--- a/tests/unit/easydiffraction/io/cif/test_serialize_more.py
+++ b/tests/unit/easydiffraction/io/cif/test_serialize_more.py
@@ -34,7 +34,7 @@ def __init__(self):
out = MUT.datablock_item_to_cif(DB())
assert out.startswith('data_block1')
- assert '_aa 42.0000' in out
+ assert '_aa 42.0000' in out
assert 'loop_' in out
assert '_aa' in out
assert '7' in out
diff --git a/tests/unit/easydiffraction/io/test_ascii.py b/tests/unit/easydiffraction/io/test_ascii.py
index 456279826..310542d15 100644
--- a/tests/unit/easydiffraction/io/test_ascii.py
+++ b/tests/unit/easydiffraction/io/test_ascii.py
@@ -1,16 +1,73 @@
# SPDX-FileCopyrightText: 2026 EasyScience contributors
# SPDX-License-Identifier: BSD-3-Clause
-"""Tests for extract_project_from_zip, extract_data_paths_from_zip and extract_data_paths_from_dir."""
+"""Tests for load_numeric_block, extract_project_from_zip, extract_data_paths_from_zip and extract_data_paths_from_dir."""
from __future__ import annotations
import zipfile
+import numpy as np
import pytest
from easydiffraction.io.ascii import extract_data_paths_from_dir
from easydiffraction.io.ascii import extract_data_paths_from_zip
from easydiffraction.io.ascii import extract_project_from_zip
+from easydiffraction.io.ascii import load_numeric_block
+
+
+class TestLoadNumericBlock:
+ """Tests for load_numeric_block."""
+
+ def test_plain_numeric_file(self, tmp_path):
+ """Parses a file with only numeric rows."""
+ f = tmp_path / 'data.dat'
+ f.write_text('1 2 3\n4 5 6\n')
+ result = load_numeric_block(f)
+ assert result.shape == (2, 3)
+ np.testing.assert_array_equal(result[0], [1, 2, 3])
+
+ def test_skips_header_lines(self, tmp_path):
+ """Non-numeric header lines are skipped."""
+ f = tmp_path / 'data.dat'
+ f.write_text('# comment\nx y z\n1 2 3\n4 5 6\n')
+ result = load_numeric_block(f)
+ assert result.shape == (2, 3)
+
+ def test_skips_footer_lines(self, tmp_path):
+ """Non-numeric footer lines are skipped."""
+ f = tmp_path / 'data.dat'
+ f.write_text('1 2 3\n4 5 6\nEND\n')
+ result = load_numeric_block(f)
+ assert result.shape == (2, 3)
+
+ def test_skips_header_and_footer(self, tmp_path):
+ """Both header and footer non-numeric lines are skipped."""
+ f = tmp_path / 'data.dat'
+ f.write_text('IGOR\nWAVES tof yint yerr nc\nBEGIN\n1 2 3 4\n5 6 7 8\nEND\n')
+ result = load_numeric_block(f)
+ assert result.shape == (2, 4)
+ np.testing.assert_array_equal(result[0], [1, 2, 3, 4])
+
+ def test_skips_blank_lines(self, tmp_path):
+ """Blank lines are ignored."""
+ f = tmp_path / 'data.dat'
+ f.write_text('\n1 2 3\n\n4 5 6\n\n')
+ result = load_numeric_block(f)
+ assert result.shape == (2, 3)
+
+ def test_raises_on_no_numeric_lines(self, tmp_path):
+ """Raises OSError when no numeric data is found."""
+ f = tmp_path / 'empty.dat'
+ f.write_text('header\nfooter\n')
+ with pytest.raises(OSError, match='no numeric lines found'):
+ load_numeric_block(f)
+
+ def test_raises_on_empty_file(self, tmp_path):
+ """Raises OSError for an empty file."""
+ f = tmp_path / 'empty.dat'
+ f.write_text('')
+ with pytest.raises(OSError, match='no numeric lines found'):
+ load_numeric_block(f)
class TestExtractProjectFromZip:
diff --git a/tests/unit/easydiffraction/project/test_project_load.py b/tests/unit/easydiffraction/project/test_project_load.py
index c676cb89b..bea053200 100644
--- a/tests/unit/easydiffraction/project/test_project_load.py
+++ b/tests/unit/easydiffraction/project/test_project_load.py
@@ -46,7 +46,7 @@ def test_round_trips_structure(self, tmp_path):
fract_x=0.0,
fract_y=0.0,
fract_z=0.0,
- b_iso=0.5,
+ adp_iso=0.5,
)
original.save_as(str(tmp_path / 'proj'))
@@ -58,7 +58,7 @@ def test_round_trips_structure(self, tmp_path):
assert abs(ls.cell.length_a.value - 3.88) < 1e-6
assert len(ls.atom_sites) == 1
assert ls.atom_sites['Co'].type_symbol.value == 'Co'
- assert abs(ls.atom_sites['Co'].b_iso.value - 0.5) < 1e-6
+ assert abs(ls.atom_sites['Co'].adp_iso.value - 0.5) < 1e-6
class TestLoadAnalysis:
@@ -70,7 +70,7 @@ def test_round_trips_minimizer(self, tmp_path):
loaded = Project.load(str(tmp_path / 'proj'))
- assert loaded.analysis.current_minimizer == 'lmfit'
+ assert loaded.analysis.current_minimizer == 'bumps (lm)'
def test_round_trips_fit_mode(self, tmp_path):
original = Project(name='a2')
@@ -125,7 +125,7 @@ def test_loads_analysis_from_subdir(self, tmp_path):
assert (tmp_path / 'proj' / 'analysis' / 'analysis.cif').is_file()
loaded = Project.load(str(tmp_path / 'proj'))
- assert loaded.analysis.current_minimizer == 'lmfit'
+ assert loaded.analysis.current_minimizer == 'bumps (lm)'
def test_loads_analysis_from_root_fallback(self, tmp_path):
"""Old layout fallback: analysis.cif at project root."""
@@ -139,4 +139,4 @@ def test_loads_analysis_from_root_fallback(self, tmp_path):
analysis_dir.rmdir()
loaded = Project.load(str(proj_dir))
- assert loaded.analysis.current_minimizer == 'lmfit'
+ assert loaded.analysis.current_minimizer == 'bumps (lm)'
diff --git a/tests/unit/easydiffraction/summary/test_summary_details.py b/tests/unit/easydiffraction/summary/test_summary_details.py
index 2ada0f573..98dcc1027 100644
--- a/tests/unit/easydiffraction/summary/test_summary_details.py
+++ b/tests/unit/easydiffraction/summary/test_summary_details.py
@@ -32,7 +32,7 @@ def __init__(self, label, typ, x, y, z, occ, biso):
self.fract_y = _Val(y)
self.fract_z = _Val(z)
self.occupancy = _Val(occ)
- self.b_iso = _Val(biso)
+ self.adp_iso = _Val(biso)
class _Model:
diff --git a/tmp/cli/lbco_hrpt/analysis/analysis.cif b/tmp/cli/lbco_hrpt/analysis/analysis.cif
deleted file mode 100644
index 6df5451c1..000000000
--- a/tmp/cli/lbco_hrpt/analysis/analysis.cif
+++ /dev/null
@@ -1,15 +0,0 @@
-_analysis.fitting_engine lmfit
-_analysis.fit_mode single
-
-loop_
-_alias.label
-_alias.param_unique_name
-biso_La lbco.atom_site.La.b_iso
-biso_Ba lbco.atom_site.Ba.b_iso
-occ_La lbco.atom_site.La.occupancy
-occ_Ba lbco.atom_site.Ba.occupancy
-
-loop_
-_constraint.expression
-"biso_Ba = biso_La"
-"occ_Ba = 1 - occ_La"
diff --git a/tmp/cli/lbco_hrpt/experiments/hrpt.cif b/tmp/cli/lbco_hrpt/experiments/hrpt.cif
deleted file mode 100644
index 9af5e82c5..000000000
--- a/tmp/cli/lbco_hrpt/experiments/hrpt.cif
+++ /dev/null
@@ -1,3156 +0,0 @@
-data_hrpt
-
-_expt_type.sample_form powder
-_expt_type.beam_mode "constant wavelength"
-_expt_type.radiation_probe neutron
-_expt_type.scattering_type bragg
-
-_diffrn.ambient_temperature 300
-_diffrn.ambient_pressure ?
-_diffrn.ambient_magnetic_field ?
-_diffrn.ambient_electric_field ?
-
-_peak.broad_gauss_u 0.10(1)
-_peak.broad_gauss_v -0.10(1)
-_peak.broad_gauss_w 0.10(1)
-_peak.broad_lorentz_x 0.0
-_peak.broad_lorentz_y 0.0(1)
-
-_instr.wavelength 1.494
-_instr.2theta_offset 0.0(1)
-
-loop_
-_pd_phase_block.id
-_pd_phase_block.scale
-lbco 10.0(1)
-
-loop_
-_excluded_region.id
-_excluded_region.start
-_excluded_region.end
-1 0.0 10.2
-2 164.7 180.0
-
-
-loop_
-_pd_background.id
-_pd_background.line_segment_X
-_pd_background.line_segment_intensity
- 10 10.00000000 170.0(5)
- 20 20.00000000 170.0(5)
- 30 30.00000000 170.0(5)
- 50 50.00000000 170.0(5)
- 70 70.00000000 170.0(5)
- 90 90.00000000 170.0(5)
-110 110.00000000 170.0(5)
-130 130.00000000 170.0(5)
-150 150.00000000 170.0(5)
-165 165.00000000 170.0(5)
-
-loop_
-_pd_proc.2theta_scan
-_pd_data.point_id
-_pd_proc.d_spacing
-_pd_meas.intensity_total
-_pd_meas.intensity_total_su
-_pd_calc.intensity_total
-_pd_calc.intensity_bkg
-_pd_data.refinement_status
- 10.00000000 1 0.00000000 167.00000000 12.60000000 0.00000000 0.00000000 excl
- 10.05000000 2 0.00000000 157.00000000 12.50000000 0.00000000 0.00000000 excl
- 10.10000000 3 0.00000000 187.00000000 13.30000000 0.00000000 0.00000000 excl
- 10.15000000 4 0.00000000 197.00000000 14.00000000 0.00000000 0.00000000 excl
- 10.20000000 5 0.00000000 164.00000000 12.50000000 0.00000000 0.00000000 excl
- 10.25000000 6 8.36235592 171.00000000 13.00000000 170.34270947 168.80233294 incl
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-164.65000000 3094 0.75375244 173.00000000 30.10000000 176.48112566 174.58406672 incl
-164.70000000 3095 0.00000000 187.00000000 27.90000000 0.00000000 0.00000000 excl
-164.75000000 3096 0.00000000 175.00000000 38.20000000 0.00000000 0.00000000 excl
-164.80000000 3097 0.00000000 168.00000000 30.90000000 0.00000000 0.00000000 excl
-164.85000000 3098 0.00000000 109.00000000 41.20000000 0.00000000 0.00000000 excl
diff --git a/tmp/cli/lbco_hrpt/project.cif b/tmp/cli/lbco_hrpt/project.cif
deleted file mode 100644
index b03ee765e..000000000
--- a/tmp/cli/lbco_hrpt/project.cif
+++ /dev/null
@@ -1,5 +0,0 @@
-_project.id lbco@hrpt
-_project.title 'Quick Start: LBCO Load Project'
-_project.description 'Most minimal example: load a saved project from a directory and run Rietveld refinement of La0.5Ba0.5CoO3'
-_project.created '03 Apr 2026 22:22:57'
-_project.last_modified '03 Apr 2026 22:22:57'
diff --git a/tmp/cli/lbco_hrpt/structures/lbco.cif b/tmp/cli/lbco_hrpt/structures/lbco.cif
deleted file mode 100644
index 5e11bb81d..000000000
--- a/tmp/cli/lbco_hrpt/structures/lbco.cif
+++ /dev/null
@@ -1,26 +0,0 @@
-data_lbco
-
-_cell.length_a 3.88(1)
-_cell.length_b 3.88
-_cell.length_c 3.88
-_cell.angle_alpha 90.0
-_cell.angle_beta 90.0
-_cell.angle_gamma 90.0
-
-_space_group.name_H-M_alt "P m -3 m"
-_space_group.IT_coordinate_system_code 1
-
-loop_
-_atom_site.label
-_atom_site.type_symbol
-_atom_site.fract_x
-_atom_site.fract_y
-_atom_site.fract_z
-_atom_site.Wyckoff_letter
-_atom_site.occupancy
-_atom_site.B_iso_or_equiv
-_atom_site.adp_type
-La La 0.00000000 0.00000000 0.00000000 a 0.5(1) 1.0(1) Biso
-Ba Ba 0.00000000 0.00000000 0.00000000 a 0.5 1.0 Biso
-Co Co 0.50000000 0.50000000 0.50000000 b 1.0 1.0(1) Biso
-O O 0.00000000 0.50000000 0.50000000 c 1.0 1.0(1) Biso
diff --git a/tmp/correlations/ed-1.py b/tmp/correlations/ed-1.py
deleted file mode 100644
index 100f0ac0f..000000000
--- a/tmp/correlations/ed-1.py
+++ /dev/null
@@ -1,113 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: LBCO, HRPT
-#
-# This minimalistic example is designed to show how Rietveld refinement
-# can be performed when both the crystal structure and experiment
-# parameters are defined using CIF files.
-#
-# For this example, constant-wavelength neutron powder diffraction data
-# for La0.5Ba0.5CoO3 from HRPT at PSI is used.
-#
-# It does not contain any advanced features or options, and includes no
-# comments or explanations—these can be found in the other tutorials.
-# Default values are used for all parameters if not specified. Only
-# essential and self-explanatory code is provided.
-#
-# The example is intended for users who are already familiar with the
-# EasyDiffraction library and want to quickly get started with a simple
-# refinement. It is also useful for those who want to see what a
-# refinement might look like in code. For a more detailed explanation of
-# the code, please refer to the other tutorials.
-
-# %% [markdown]
-# ## Import Library
-
-# %%
-import easydiffraction as ed
-
-# %% [markdown]
-# ## Step 1: Define Project
-
-# %%
-# Create minimal project without name and description
-project = ed.Project()
-
-# %% [markdown]
-# ## Step 2: Define Crystal Structure
-
-# %%
-# Download CIF file from repository
-structure_path = ed.download_data(id=1, destination='data')
-
-# %%
-# Add structure from downloaded CIF
-project.structures.add_from_cif_path(structure_path)
-
-# %% [markdown]
-# ## Step 3: Define Experiment
-
-# %%
-# Download CIF file from repository
-expt_path = ed.download_data(id=2, destination='data')
-
-# %%
-# Add experiment from downloaded CIF
-project.experiments.add_from_cif_path(expt_path)
-
-# %% [markdown]
-# ## Step 4: Perform Analysis (no constraints)
-
-# %%
-# Start refinement. All parameters, which have standard uncertainties
-# in the input CIF files, are refined by default.
-project.analysis.fit()
-
-# %%
-# Show fit results summary
-project.analysis.display.fit_results()
-
-# %%
-# Show parameter correlations
-project.plotter.plot_param_correlations()
-
-# %% [markdown]
-# ## Step 5: Perform Analysis (with constraints)
-
-# %%
-# As can be seen from the parameter-correlation plot, the isotropic
-# displacement parameters of La and Ba are highly correlated. Because
-# La and Ba share the same mixed-occupancy site, their contributions to
-# the neutron diffraction pattern are difficult to separate, especially
-# since their coherent scattering lengths are not very different.
-# Therefore, it is necessary to constrain them to be equal. First we
-# define aliases and then use them to create a constraint.
-project.analysis.aliases.create(
- label='biso_La',
- param=project.structures['lbco'].atom_sites['La'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Ba',
- param=project.structures['lbco'].atom_sites['Ba'].b_iso,
-)
-project.analysis.constraints.create(expression='biso_Ba = biso_La')
-
-# %%
-# Start refinement. All parameters, which have standard uncertainties
-# in the input CIF files, are refined by default.
-project.analysis.fit()
-
-# %%
-# Show fit results summary
-project.analysis.display.fit_results()
-
-# %%
-# Show parameter correlations
-project.plotter.plot_param_correlations()
-
-# %%
-# Show defined experiment names
-project.experiments.show_names()
-
-# %%
-# Plot measured vs. calculated diffraction patterns
-project.plotter.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
diff --git a/tmp/data/DREAM_mantle_bc240_nist_cif.xye b/tmp/data/DREAM_mantle_bc240_nist_cif.xye
deleted file mode 100644
index 0f86c157a..000000000
--- a/tmp/data/DREAM_mantle_bc240_nist_cif.xye
+++ /dev/null
@@ -1,1007 +0,0 @@
-# DREAM mantle
-# scipp ess.dream package 25.2.1
-# created on 202505191354
-# sample Si
-# raw files data_dream_si_nist_cif_bc240.csv data_dream_vana_pwdn_inc0_9_march2025_bc240.csv
-# metadata twotheta(deg) 86.37489452747019 Ltotal(m) 77.84922387863729 dtt1 (s/km) 269355756087.0018
-# tof µs Y counts E counts
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diff --git a/tmp/data/DREAM_mantle_bc240_nist_cif_2.xye b/tmp/data/DREAM_mantle_bc240_nist_cif_2.xye
deleted file mode 100644
index c0024511a..000000000
--- a/tmp/data/DREAM_mantle_bc240_nist_cif_2.xye
+++ /dev/null
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diff --git a/tmp/data/DREAM_mantle_bc240_nist_nc.xye b/tmp/data/DREAM_mantle_bc240_nist_nc.xye
deleted file mode 100644
index c11255397..000000000
--- a/tmp/data/DREAM_mantle_bc240_nist_nc.xye
+++ /dev/null
@@ -1,1007 +0,0 @@
-# DREAM mantle
-# scipp ess.dream package 25.2.1
-# created on 202505191354
-# sample Si
-# raw files data_dream_si_nist_ncrystal.csv data_dream_vana_pwdn_inc0_9_march2025_bc240.csv
-# metadata twotheta(deg) 90.20761742567521 Ltotal(m) 77.89463864316113 dtt1 (s/km) 278963884037.62866
-# tof µs Y counts E counts
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diff --git a/tmp/data/DREAM_mantle_bc240_nist_nc_2.xye b/tmp/data/DREAM_mantle_bc240_nist_nc_2.xye
deleted file mode 100644
index fc482bd60..000000000
--- a/tmp/data/DREAM_mantle_bc240_nist_nc_2.xye
+++ /dev/null
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-6.886920887178959674e+04 2.314375035555867322e-01 4.810795189525186033e-01
-6.893894984279898927e+04 2.056113935249887503e-01 4.534439254472252268e-01
-6.900869081380839634e+04 1.918351934922048752e-01 4.379899467935364221e-01
-6.907843178481780342e+04 1.871337483051480899e-01 4.325895841385320462e-01
-6.914817275582721049e+04 2.088809604141182441e-01 4.570349662926440071e-01
-6.921791372683661757e+04 1.929084345781457710e-01 4.392134271378161925e-01
-6.928765469784601009e+04 1.942284798799354395e-01 4.407136030121324155e-01
-6.935739566885543172e+04 2.067750996472351166e-01 4.547253013053431658e-01
-6.942713663986485335e+04 1.967647093512606971e-01 4.435816828401063505e-01
-6.949687761087424587e+04 1.928454217047134434e-01 4.391416875049708457e-01
-6.956661858188365295e+04 2.155650858791500202e-01 4.642898726863962100e-01
-6.963635955289306003e+04 2.259376985353028500e-01 4.753290423856960656e-01
-6.970610052390246710e+04 2.157193921829553274e-01 4.644560174903059058e-01
diff --git a/tmp/data/Si_mp-149_symmetrized_mcstas.cif b/tmp/data/Si_mp-149_symmetrized_mcstas.cif
deleted file mode 100644
index 832c88938..000000000
--- a/tmp/data/Si_mp-149_symmetrized_mcstas.cif
+++ /dev/null
@@ -1,221 +0,0 @@
-# generated using pymatgen
-data_Si
-
-_symmetry_space_group_name_H-M 'F d -3 m'
-_cell_length_a 5.46872800
-_cell_length_b 5.46872800
-_cell_length_c 5.46872800
-_cell_angle_alpha 90.00000000
-_cell_angle_beta 90.00000000
-_cell_angle_gamma 90.00000000
-_symmetry_Int_Tables_number 227
-_chemical_formula_structural Si
-_chemical_formula_sum Si8
-_cell_volume 163.55317139
-_cell_formula_units_Z 8
-
-loop_
- _symmetry_equiv_pos_site_id
- _symmetry_equiv_pos_as_xyz
- 1 'x, y, z'
- 2 '-y+1/4, x+3/4, z+3/4'
- 3 '-x, -y, z'
- 4 'y+1/4, -x+3/4, z+3/4'
- 5 'x, -y, -z'
- 6 '-y+1/4, -x+3/4, -z+3/4'
- 7 '-x, y, -z'
- 8 'y+1/4, x+3/4, -z+3/4'
- 9 'z, x, y'
- 10 'z+1/4, -y+3/4, x+3/4'
- 11 'z, -x, -y'
- 12 'z+1/4, y+3/4, -x+3/4'
- 13 '-z, x, -y'
- 14 '-z+1/4, -y+3/4, -x+3/4'
- 15 '-z, -x, y'
- 16 '-z+1/4, y+3/4, x+3/4'
- 17 'y, z, x'
- 18 'x+1/4, z+3/4, -y+3/4'
- 19 '-y, z, -x'
- 20 '-x+1/4, z+3/4, y+3/4'
- 21 '-y, -z, x'
- 22 '-x+1/4, -z+3/4, -y+3/4'
- 23 'y, -z, -x'
- 24 'x+1/4, -z+3/4, y+3/4'
- 25 '-x+1/4, -y+3/4, -z+3/4'
- 26 'y, -x, -z'
- 27 'x+1/4, y+3/4, -z+3/4'
- 28 '-y, x, -z'
- 29 '-x+1/4, y+3/4, z+3/4'
- 30 'y, x, z'
- 31 'x+1/4, -y+3/4, z+3/4'
- 32 '-y, -x, z'
- 33 '-z+1/4, -x+3/4, -y+3/4'
- 34 '-z, y, -x'
- 35 '-z+1/4, x+3/4, y+3/4'
- 36 '-z, -y, x'
- 37 'z+1/4, -x+3/4, y+3/4'
- 38 'z, y, x'
- 39 'z+1/4, x+3/4, -y+3/4'
- 40 'z, -y, -x'
- 41 '-y+1/4, -z+3/4, -x+3/4'
- 42 '-x, -z, y'
- 43 'y+1/4, -z+3/4, x+3/4'
- 44 'x, -z, -y'
- 45 'y+1/4, z+3/4, -x+3/4'
- 46 'x, z, y'
- 47 '-y+1/4, z+3/4, x+3/4'
- 48 '-x, z, -y'
- 49 'x+1/2, y+1/2, z'
- 50 '-y+3/4, x+1/4, z+3/4'
- 51 '-x+1/2, -y+1/2, z'
- 52 'y+3/4, -x+1/4, z+3/4'
- 53 'x+1/2, -y+1/2, -z'
- 54 '-y+3/4, -x+1/4, -z+3/4'
- 55 '-x+1/2, y+1/2, -z'
- 56 'y+3/4, x+1/4, -z+3/4'
- 57 'z+1/2, x+1/2, y'
- 58 'z+3/4, -y+1/4, x+3/4'
- 59 'z+1/2, -x+1/2, -y'
- 60 'z+3/4, y+1/4, -x+3/4'
- 61 '-z+1/2, x+1/2, -y'
- 62 '-z+3/4, -y+1/4, -x+3/4'
- 63 '-z+1/2, -x+1/2, y'
- 64 '-z+3/4, y+1/4, x+3/4'
- 65 'y+1/2, z+1/2, x'
- 66 'x+3/4, z+1/4, -y+3/4'
- 67 '-y+1/2, z+1/2, -x'
- 68 '-x+3/4, z+1/4, y+3/4'
- 69 '-y+1/2, -z+1/2, x'
- 70 '-x+3/4, -z+1/4, -y+3/4'
- 71 'y+1/2, -z+1/2, -x'
- 72 'x+3/4, -z+1/4, y+3/4'
- 73 '-x+3/4, -y+1/4, -z+3/4'
- 74 'y+1/2, -x+1/2, -z'
- 75 'x+3/4, y+1/4, -z+3/4'
- 76 '-y+1/2, x+1/2, -z'
- 77 '-x+3/4, y+1/4, z+3/4'
- 78 'y+1/2, x+1/2, z'
- 79 'x+3/4, -y+1/4, z+3/4'
- 80 '-y+1/2, -x+1/2, z'
- 81 '-z+3/4, -x+1/4, -y+3/4'
- 82 '-z+1/2, y+1/2, -x'
- 83 '-z+3/4, x+1/4, y+3/4'
- 84 '-z+1/2, -y+1/2, x'
- 85 'z+3/4, -x+1/4, y+3/4'
- 86 'z+1/2, y+1/2, x'
- 87 'z+3/4, x+1/4, -y+3/4'
- 88 'z+1/2, -y+1/2, -x'
- 89 '-y+3/4, -z+1/4, -x+3/4'
- 90 '-x+1/2, -z+1/2, y'
- 91 'y+3/4, -z+1/4, x+3/4'
- 92 'x+1/2, -z+1/2, -y'
- 93 'y+3/4, z+1/4, -x+3/4'
- 94 'x+1/2, z+1/2, y'
- 95 '-y+3/4, z+1/4, x+3/4'
- 96 '-x+1/2, z+1/2, -y'
- 97 'x+1/2, y, z+1/2'
- 98 '-y+3/4, x+3/4, z+1/4'
- 99 '-x+1/2, -y, z+1/2'
- 100 'y+3/4, -x+3/4, z+1/4'
- 101 'x+1/2, -y, -z+1/2'
- 102 '-y+3/4, -x+3/4, -z+1/4'
- 103 '-x+1/2, y, -z+1/2'
- 104 'y+3/4, x+3/4, -z+1/4'
- 105 'z+1/2, x, y+1/2'
- 106 'z+3/4, -y+3/4, x+1/4'
- 107 'z+1/2, -x, -y+1/2'
- 108 'z+3/4, y+3/4, -x+1/4'
- 109 '-z+1/2, x, -y+1/2'
- 110 '-z+3/4, -y+3/4, -x+1/4'
- 111 '-z+1/2, -x, y+1/2'
- 112 '-z+3/4, y+3/4, x+1/4'
- 113 'y+1/2, z, x+1/2'
- 114 'x+3/4, z+3/4, -y+1/4'
- 115 '-y+1/2, z, -x+1/2'
- 116 '-x+3/4, z+3/4, y+1/4'
- 117 '-y+1/2, -z, x+1/2'
- 118 '-x+3/4, -z+3/4, -y+1/4'
- 119 'y+1/2, -z, -x+1/2'
- 120 'x+3/4, -z+3/4, y+1/4'
- 121 '-x+3/4, -y+3/4, -z+1/4'
- 122 'y+1/2, -x, -z+1/2'
- 123 'x+3/4, y+3/4, -z+1/4'
- 124 '-y+1/2, x, -z+1/2'
- 125 '-x+3/4, y+3/4, z+1/4'
- 126 'y+1/2, x, z+1/2'
- 127 'x+3/4, -y+3/4, z+1/4'
- 128 '-y+1/2, -x, z+1/2'
- 129 '-z+3/4, -x+3/4, -y+1/4'
- 130 '-z+1/2, y, -x+1/2'
- 131 '-z+3/4, x+3/4, y+1/4'
- 132 '-z+1/2, -y, x+1/2'
- 133 'z+3/4, -x+3/4, y+1/4'
- 134 'z+1/2, y, x+1/2'
- 135 'z+3/4, x+3/4, -y+1/4'
- 136 'z+1/2, -y, -x+1/2'
- 137 '-y+3/4, -z+3/4, -x+1/4'
- 138 '-x+1/2, -z, y+1/2'
- 139 'y+3/4, -z+3/4, x+1/4'
- 140 'x+1/2, -z, -y+1/2'
- 141 'y+3/4, z+3/4, -x+1/4'
- 142 'x+1/2, z, y+1/2'
- 143 '-y+3/4, z+3/4, x+1/4'
- 144 '-x+1/2, z, -y+1/2'
- 145 'x, y+1/2, z+1/2'
- 146 '-y+1/4, x+1/4, z+1/4'
- 147 '-x, -y+1/2, z+1/2'
- 148 'y+1/4, -x+1/4, z+1/4'
- 149 'x, -y+1/2, -z+1/2'
- 150 '-y+1/4, -x+1/4, -z+1/4'
- 151 '-x, y+1/2, -z+1/2'
- 152 'y+1/4, x+1/4, -z+1/4'
- 153 'z, x+1/2, y+1/2'
- 154 'z+1/4, -y+1/4, x+1/4'
- 155 'z, -x+1/2, -y+1/2'
- 156 'z+1/4, y+1/4, -x+1/4'
- 157 '-z, x+1/2, -y+1/2'
- 158 '-z+1/4, -y+1/4, -x+1/4'
- 159 '-z, -x+1/2, y+1/2'
- 160 '-z+1/4, y+1/4, x+1/4'
- 161 'y, z+1/2, x+1/2'
- 162 'x+1/4, z+1/4, -y+1/4'
- 163 '-y, z+1/2, -x+1/2'
- 164 '-x+1/4, z+1/4, y+1/4'
- 165 '-y, -z+1/2, x+1/2'
- 166 '-x+1/4, -z+1/4, -y+1/4'
- 167 'y, -z+1/2, -x+1/2'
- 168 'x+1/4, -z+1/4, y+1/4'
- 169 '-x+1/4, -y+1/4, -z+1/4'
- 170 'y, -x+1/2, -z+1/2'
- 171 'x+1/4, y+1/4, -z+1/4'
- 172 '-y, x+1/2, -z+1/2'
- 173 '-x+1/4, y+1/4, z+1/4'
- 174 'y, x+1/2, z+1/2'
- 175 'x+1/4, -y+1/4, z+1/4'
- 176 '-y, -x+1/2, z+1/2'
- 177 '-z+1/4, -x+1/4, -y+1/4'
- 178 '-z, y+1/2, -x+1/2'
- 179 '-z+1/4, x+1/4, y+1/4'
- 180 '-z, -y+1/2, x+1/2'
- 181 'z+1/4, -x+1/4, y+1/4'
- 182 'z, y+1/2, x+1/2'
- 183 'z+1/4, x+1/4, -y+1/4'
- 184 'z, -y+1/2, -x+1/2'
- 185 '-y+1/4, -z+1/4, -x+1/4'
- 186 '-x, -z+1/2, y+1/2'
- 187 'y+1/4, -z+1/4, x+1/4'
- 188 'x, -z+1/2, -y+1/2'
- 189 'y+1/4, z+1/4, -x+1/4'
- 190 'x, z+1/2, y+1/2'
- 191 '-y+1/4, z+1/4, x+1/4'
- 192 '-x, z+1/2, -y+1/2'
-
-loop_
- _atom_site_type_symbol
- _atom_site_label
- _atom_site_symmetry_multiplicity
- _atom_site_fract_x
- _atom_site_fract_y
- _atom_site_fract_z
- _atom_site_occupancy
- Si Si0 8 0.00000000 0.00000000 0.50000000 1
diff --git a/tmp/data/hrpt.cif b/tmp/data/hrpt.cif
deleted file mode 100644
index c4ebee56e..000000000
--- a/tmp/data/hrpt.cif
+++ /dev/null
@@ -1,3140 +0,0 @@
-data_hrpt
-
-_expt_type.sample_form powder
-_expt_type.beam_mode "constant wavelength"
-_expt_type.radiation_probe neutron
-_expt_type.scattering_type bragg
-
-_peak.broad_gauss_u 0.1
-_peak.broad_gauss_v -0.1
-_peak.broad_gauss_w 0.1
-_peak.broad_lorentz_x 0
-_peak.broad_lorentz_y 0.1
-
-_instr.wavelength 1.494
-_instr.2theta_offset 0.6
-
-loop_
-_pd_phase_block.id
-_pd_phase_block.scale
-lbco 10.0
-
-loop_
-_excluded_region.start
-_excluded_region.end
- 0.0 10.2
-164.7 180.0
-
-loop_
-_pd_background.id
-_pd_background.line_segment_X
-_pd_background.line_segment_intensity
-1 10.0 170.0
-2 30.0 170.0
-3 50.0 170.0
-4 110.0 170.0
-5 165.0 170.0
-
-loop_
-_pd_data.point_id
-_pd_meas.2theta_scan
-_pd_meas.intensity_total
-_pd_meas.intensity_total_su
- 1 10.00 167.00 12.60
- 2 10.05 157.00 12.50
- 3 10.10 187.00 13.30
- 4 10.15 197.00 14.00
- 5 10.20 164.00 12.50
- 6 10.25 171.00 13.00
- 7 10.30 190.00 13.40
- 8 10.35 182.00 13.50
- 9 10.40 166.00 12.60
- 10 10.45 203.00 14.30
- 11 10.50 156.00 12.20
- 12 10.55 190.00 13.90
- 13 10.60 175.00 13.00
- 14 10.65 161.00 12.90
- 15 10.70 187.00 13.50
- 16 10.75 166.00 13.10
- 17 10.80 171.00 13.00
- 18 10.85 177.00 13.60
- 19 10.90 159.00 12.60
- 20 10.95 184.00 13.90
- 21 11.00 160.00 12.60
- 22 11.05 182.00 13.90
- 23 11.10 167.00 13.00
- 24 11.15 169.00 13.40
- 25 11.20 186.00 13.70
- 26 11.25 167.00 13.30
- 27 11.30 169.00 13.10
- 28 11.35 159.00 13.10
- 29 11.40 170.00 13.20
- 30 11.45 179.00 13.90
- 31 11.50 178.00 13.50
- 32 11.55 188.00 14.20
- 33 11.60 176.00 13.50
- 34 11.65 196.00 14.60
- 35 11.70 182.00 13.70
- 36 11.75 183.00 14.00
- 37 11.80 195.00 14.10
- 38 11.85 144.00 12.40
- 39 11.90 178.00 13.50
- 40 11.95 175.00 13.70
- 41 12.00 200.00 14.20
- 42 12.05 157.00 12.90
- 43 12.10 195.00 14.00
- 44 12.15 164.00 13.10
- 45 12.20 188.00 13.70
- 46 12.25 168.00 13.10
- 47 12.30 191.00 13.70
- 48 12.35 178.00 13.40
- 49 12.40 182.00 13.30
- 50 12.45 174.00 13.30
- 51 12.50 171.00 12.90
- 52 12.55 174.00 13.20
- 53 12.60 184.00 13.30
- 54 12.65 164.00 12.80
- 55 12.70 166.00 12.50
- 56 12.75 177.00 13.20
- 57 12.80 174.00 12.80
- 58 12.85 187.00 13.50
- 59 12.90 183.00 13.10
- 60 12.95 187.00 13.50
- 61 13.00 175.00 12.80
- 62 13.05 165.00 12.70
- 63 13.10 177.00 12.80
- 64 13.15 182.00 13.30
- 65 13.20 195.00 13.50
- 66 13.25 163.00 12.60
- 67 13.30 180.00 12.90
- 68 13.35 171.00 12.90
- 69 13.40 182.00 13.00
- 70 13.45 179.00 13.10
- 71 13.50 161.00 12.20
- 72 13.55 156.00 12.30
- 73 13.60 197.00 13.50
- 74 13.65 167.00 12.70
- 75 13.70 180.00 12.80
- 76 13.75 182.00 13.20
- 77 13.80 176.00 12.70
- 78 13.85 153.00 12.10
- 79 13.90 179.00 12.80
- 80 13.95 156.00 12.30
- 81 14.00 187.00 13.10
- 82 14.05 170.00 12.80
- 83 14.10 185.00 13.00
- 84 14.15 180.00 13.20
- 85 14.20 167.00 12.40
- 86 14.25 159.00 12.40
- 87 14.30 152.00 11.80
- 88 14.35 173.00 13.00
- 89 14.40 169.00 12.50
- 90 14.45 185.00 13.40
- 91 14.50 168.00 12.40
- 92 14.55 193.00 13.70
- 93 14.60 177.00 12.80
- 94 14.65 161.00 12.50
- 95 14.70 180.00 12.90
- 96 14.75 165.00 12.60
- 97 14.80 178.00 12.80
- 98 14.85 157.00 12.30
- 99 14.90 163.00 12.30
- 100 14.95 143.00 11.70
- 101 15.00 155.00 11.90
- 102 15.05 168.00 12.80
- 103 15.10 160.00 12.10
- 104 15.15 155.00 12.20
- 105 15.20 203.00 13.70
- 106 15.25 164.00 12.60
- 107 15.30 158.00 12.10
- 108 15.35 152.00 12.10
- 109 15.40 173.00 12.60
- 110 15.45 160.00 12.50
- 111 15.50 172.00 12.60
- 112 15.55 164.00 12.60
- 113 15.60 163.00 12.30
- 114 15.65 173.00 13.00
- 115 15.70 177.00 12.80
- 116 15.75 184.00 13.40
- 117 15.80 173.00 12.70
- 118 15.85 182.00 13.30
- 119 15.90 156.00 12.10
- 120 15.95 152.00 12.20
- 121 16.00 201.00 13.70
- 122 16.05 156.00 12.30
- 123 16.10 169.00 12.50
- 124 16.15 178.00 13.20
- 125 16.20 150.00 11.80
- 126 16.25 163.00 12.60
- 127 16.30 165.00 12.40
- 128 16.35 160.00 12.50
- 129 16.40 171.00 12.60
- 130 16.45 168.00 12.80
- 131 16.50 159.00 12.20
- 132 16.55 166.00 12.80
- 133 16.60 156.00 12.10
- 134 16.65 156.00 12.40
- 135 16.70 154.00 12.10
- 136 16.75 173.00 13.10
- 137 16.80 173.00 12.80
- 138 16.85 161.00 12.70
- 139 16.90 177.00 13.00
- 140 16.95 159.00 12.70
- 141 17.00 162.00 12.50
- 142 17.05 166.00 13.00
- 143 17.10 167.00 12.70
- 144 17.15 166.00 13.10
- 145 17.20 168.00 12.80
- 146 17.25 188.00 14.00
- 147 17.30 165.00 12.80
- 148 17.35 171.00 13.40
- 149 17.40 171.00 13.10
- 150 17.45 162.00 13.10
- 151 17.50 161.00 12.80
- 152 17.55 177.00 13.80
- 153 17.60 176.00 13.40
- 154 17.65 175.00 13.70
- 155 17.70 140.00 12.00
- 156 17.75 177.00 13.90
- 157 17.80 150.00 12.40
- 158 17.85 154.00 12.90
- 159 17.90 138.00 11.90
- 160 17.95 161.00 13.20
- 161 18.00 171.00 13.30
- 162 18.05 144.00 12.50
- 163 18.10 148.00 12.40
- 164 18.15 169.00 13.50
- 165 18.20 162.00 12.90
- 166 18.25 171.00 13.50
- 167 18.30 155.00 12.60
- 168 18.35 143.00 12.30
- 169 18.40 162.00 12.80
- 170 18.45 177.00 13.60
- 171 18.50 158.00 12.60
- 172 18.55 142.00 12.20
- 173 18.60 153.00 12.40
- 174 18.65 169.00 13.30
- 175 18.70 144.00 12.00
- 176 18.75 171.00 13.30
- 177 18.80 159.00 12.50
- 178 18.85 169.00 13.10
- 179 18.90 163.00 12.60
- 180 18.95 154.00 12.50
- 181 19.00 146.00 11.90
- 182 19.05 154.00 12.50
- 183 19.10 156.00 12.20
- 184 19.15 195.00 14.00
- 185 19.20 154.00 12.10
- 186 19.25 167.00 12.90
- 187 19.30 156.00 12.20
- 188 19.35 148.00 12.10
- 189 19.40 173.00 12.80
- 190 19.45 155.00 12.40
- 191 19.50 146.00 11.70
- 192 19.55 173.00 13.10
- 193 19.60 179.00 13.00
- 194 19.65 152.00 12.30
- 195 19.70 182.00 13.10
- 196 19.75 183.00 13.40
- 197 19.80 150.00 11.90
- 198 19.85 155.00 12.30
- 199 19.90 158.00 12.20
- 200 19.95 161.00 12.60
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-1399 79.90 1328.00 34.90
-1400 79.95 911.00 29.60
-1401 80.00 592.00 23.40
-1402 80.05 430.00 20.40
-1403 80.10 312.00 17.00
-1404 80.15 284.00 16.60
-1405 80.20 285.00 16.20
-1406 80.25 247.00 15.50
-1407 80.30 250.00 15.20
-1408 80.35 231.00 15.00
-1409 80.40 272.00 15.90
-1410 80.45 235.00 15.20
-1411 80.50 188.00 13.20
-1412 80.55 223.00 14.80
-1413 80.60 218.00 14.30
-1414 80.65 221.00 14.80
-1415 80.70 210.00 14.10
-1416 80.75 199.00 14.00
-1417 80.80 207.00 14.00
-1418 80.85 208.00 14.40
-1419 80.90 178.00 13.00
-1420 80.95 194.00 14.00
-1421 81.00 202.00 13.90
-1422 81.05 226.00 15.10
-1423 81.10 209.00 14.20
-1424 81.15 194.00 14.10
-1425 81.20 179.00 13.20
-1426 81.25 183.00 13.70
-1427 81.30 187.00 13.50
-1428 81.35 198.00 14.30
-1429 81.40 198.00 14.00
-1430 81.45 209.00 14.70
-1431 81.50 187.00 13.60
-1432 81.55 211.00 14.90
-1433 81.60 198.00 14.10
-1434 81.65 164.00 13.10
-1435 81.70 200.00 14.10
-1436 81.75 212.00 14.90
-1437 81.80 197.00 14.00
-1438 81.85 191.00 14.20
-1439 81.90 195.00 14.00
-1440 81.95 217.00 15.10
-1441 82.00 189.00 13.80
-1442 82.05 182.00 13.80
-1443 82.10 174.00 13.20
-1444 82.15 182.00 13.80
-1445 82.20 199.00 14.00
-1446 82.25 179.00 13.60
-1447 82.30 197.00 13.90
-1448 82.35 228.00 15.30
-1449 82.40 170.00 12.90
-1450 82.45 203.00 14.40
-1451 82.50 232.00 15.10
-1452 82.55 178.00 13.50
-1453 82.60 216.00 14.50
-1454 82.65 205.00 14.30
-1455 82.70 185.00 13.30
-1456 82.75 212.00 14.60
-1457 82.80 199.00 13.70
-1458 82.85 169.00 12.90
-1459 82.90 165.00 12.50
-1460 82.95 203.00 14.10
-1461 83.00 215.00 14.20
-1462 83.05 199.00 13.90
-1463 83.10 200.00 13.60
-1464 83.15 174.00 12.90
-1465 83.20 192.00 13.30
-1466 83.25 206.00 14.10
-1467 83.30 191.00 13.20
-1468 83.35 203.00 13.90
-1469 83.40 210.00 13.90
-1470 83.45 194.00 13.60
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-1472 83.55 242.00 15.10
-1473 83.60 255.00 15.20
-1474 83.65 310.00 17.10
-1475 83.70 408.00 19.20
-1476 83.75 498.00 21.70
-1477 83.80 729.00 25.60
-1478 83.85 934.00 29.60
-1479 83.90 1121.00 31.70
-1480 83.95 1320.00 35.20
-1481 84.00 1476.00 36.30
-1482 84.05 1276.00 34.60
-1483 84.10 1129.00 31.80
-1484 84.15 887.00 28.80
-1485 84.20 643.00 23.90
-1486 84.25 490.00 21.40
-1487 84.30 343.00 17.50
-1488 84.35 284.00 16.30
-1489 84.40 263.00 15.30
-1490 84.45 229.00 14.60
-1491 84.50 235.00 14.50
-1492 84.55 246.00 15.10
-1493 84.60 205.00 13.50
-1494 84.65 217.00 14.20
-1495 84.70 217.00 13.90
-1496 84.75 197.00 13.50
-1497 84.80 195.00 13.10
-1498 84.85 232.00 14.70
-1499 84.90 182.00 12.70
-1500 84.95 192.00 13.40
-1501 85.00 172.00 12.40
-1502 85.05 191.00 13.30
-1503 85.10 200.00 13.30
-1504 85.15 186.00 13.10
-1505 85.20 190.00 13.00
-1506 85.25 211.00 14.00
-1507 85.30 184.00 12.80
-1508 85.35 180.00 12.90
-1509 85.40 182.00 12.70
-1510 85.45 184.00 13.10
-1511 85.50 175.00 12.40
-1512 85.55 176.00 12.80
-1513 85.60 166.00 12.10
-1514 85.65 180.00 12.90
-1515 85.70 195.00 13.10
-1516 85.75 183.00 13.10
-1517 85.80 182.00 12.70
-1518 85.85 168.00 12.50
-1519 85.90 177.00 12.60
-1520 85.95 190.00 13.30
-1521 86.00 178.00 12.60
-1522 86.05 180.00 13.00
-1523 86.10 181.00 12.70
-1524 86.15 177.00 12.90
-1525 86.20 171.00 12.40
-1526 86.25 193.00 13.50
-1527 86.30 181.00 12.70
-1528 86.35 180.00 13.00
-1529 86.40 198.00 13.30
-1530 86.45 177.00 12.90
-1531 86.50 161.00 12.00
-1532 86.55 166.00 12.50
-1533 86.60 176.00 12.60
-1534 86.65 190.00 13.40
-1535 86.70 185.00 12.90
-1536 86.75 173.00 12.90
-1537 86.80 176.00 12.60
-1538 86.85 159.00 12.30
-1539 86.90 188.00 13.10
-1540 86.95 199.00 13.90
-1541 87.00 180.00 12.90
-1542 87.05 164.00 12.60
-1543 87.10 180.00 12.90
-1544 87.15 190.00 13.60
-1545 87.20 179.00 12.90
-1546 87.25 177.00 13.20
-1547 87.30 183.00 13.10
-1548 87.35 174.00 13.20
-1549 87.40 164.00 12.50
-1550 87.45 165.00 12.90
-1551 87.50 185.00 13.30
-1552 87.55 191.00 13.90
-1553 87.60 181.00 13.20
-1554 87.65 143.00 12.10
-1555 87.70 170.00 12.90
-1556 87.75 150.00 12.40
-1557 87.80 187.00 13.50
-1558 87.85 181.00 13.60
-1559 87.90 171.00 12.90
-1560 87.95 179.00 13.60
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-1562 88.05 175.00 13.40
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-1564 88.15 176.00 13.50
-1565 88.20 164.00 12.70
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-1570 88.45 140.00 12.00
-1571 88.50 176.00 13.10
-1572 88.55 168.00 13.10
-1573 88.60 197.00 13.80
-1574 88.65 190.00 13.90
-1575 88.70 176.00 13.10
-1576 88.75 167.00 13.00
-1577 88.80 182.00 13.30
-1578 88.85 175.00 13.20
-1579 88.90 154.00 12.10
-1580 88.95 168.00 12.90
-1581 89.00 187.00 13.30
-1582 89.05 163.00 12.70
-1583 89.10 173.00 12.80
-1584 89.15 161.00 12.50
-1585 89.20 170.00 12.60
-1586 89.25 178.00 13.10
-1587 89.30 174.00 12.70
-1588 89.35 172.00 12.80
-1589 89.40 167.00 12.40
-1590 89.45 168.00 12.60
-1591 89.50 164.00 12.20
-1592 89.55 183.00 13.10
-1593 89.60 141.00 11.30
-1594 89.65 173.00 12.80
-1595 89.70 190.00 13.10
-1596 89.75 180.00 13.00
-1597 89.80 162.00 12.10
-1598 89.85 166.00 12.50
-1599 89.90 164.00 12.10
-1600 89.95 166.00 12.50
-1601 90.00 170.00 12.40
-1602 90.05 176.00 12.90
-1603 90.10 181.00 12.80
-1604 90.15 175.00 12.90
-1605 90.20 161.00 12.10
-1606 90.25 170.00 12.70
-1607 90.30 166.00 12.30
-1608 90.35 175.00 12.90
-1609 90.40 171.00 12.50
-1610 90.45 172.00 12.80
-1611 90.50 183.00 12.90
-1612 90.55 165.00 12.50
-1613 90.60 181.00 12.80
-1614 90.65 168.00 12.70
-1615 90.70 179.00 12.70
-1616 90.75 157.00 12.20
-1617 90.80 172.00 12.50
-1618 90.85 187.00 13.30
-1619 90.90 181.00 12.80
-1620 90.95 163.00 12.40
-1621 91.00 163.00 12.10
-1622 91.05 166.00 12.50
-1623 91.10 161.00 12.00
-1624 91.15 167.00 12.50
-1625 91.20 148.00 11.50
-1626 91.25 175.00 12.80
-1627 91.30 195.00 13.20
-1628 91.35 181.00 13.00
-1629 91.40 173.00 12.50
-1630 91.45 160.00 12.30
-1631 91.50 180.00 12.70
-1632 91.55 183.00 13.10
-1633 91.60 156.00 11.90
-1634 91.65 163.00 12.40
-1635 91.70 175.00 12.50
-1636 91.75 189.00 13.30
-1637 91.80 181.00 12.70
-1638 91.85 186.00 13.20
-1639 91.90 184.00 12.80
-1640 91.95 187.00 13.20
-1641 92.00 191.00 13.10
-1642 92.05 203.00 13.70
-1643 92.10 194.00 13.10
-1644 92.15 237.00 14.80
-1645 92.20 242.00 14.60
-1646 92.25 307.00 16.90
-1647 92.30 299.00 16.30
-1648 92.35 340.00 17.70
-1649 92.40 357.00 17.70
-1650 92.45 354.00 18.10
-1651 92.50 370.00 18.00
-1652 92.55 375.00 18.60
-1653 92.60 303.00 16.30
-1654 92.65 264.00 15.60
-1655 92.70 243.00 14.60
-1656 92.75 207.00 13.90
-1657 92.80 199.00 13.20
-1658 92.85 180.00 12.90
-1659 92.90 202.00 13.30
-1660 92.95 188.00 13.20
-1661 93.00 183.00 12.70
-1662 93.05 170.00 12.60
-1663 93.10 180.00 12.60
-1664 93.15 182.00 13.10
-1665 93.20 186.00 12.90
-1666 93.25 196.00 13.60
-1667 93.30 177.00 12.60
-1668 93.35 198.00 13.70
-1669 93.40 182.00 12.80
-1670 93.45 183.00 13.20
-1671 93.50 184.00 12.90
-1672 93.55 181.00 13.20
-1673 93.60 190.00 13.20
-1674 93.65 176.00 13.10
-1675 93.70 197.00 13.50
-1676 93.75 174.00 13.10
-1677 93.80 159.00 12.20
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-1679 93.90 159.00 12.20
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-1681 94.00 172.00 12.70
-1682 94.05 159.00 12.60
-1683 94.10 160.00 12.30
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-1685 94.20 147.00 11.90
-1686 94.25 143.00 12.00
-1687 94.30 150.00 12.00
-1688 94.35 155.00 12.50
-1689 94.40 160.00 12.40
-1690 94.45 155.00 12.60
-1691 94.50 176.00 13.00
-1692 94.55 198.00 14.20
-1693 94.60 179.00 13.20
-1694 94.65 161.00 12.80
-1695 94.70 175.00 13.10
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-1697 94.80 173.00 13.00
-1698 94.85 168.00 13.10
-1699 94.90 171.00 12.90
-1700 94.95 173.00 13.20
-1701 95.00 183.00 13.30
-1702 95.05 148.00 12.20
-1703 95.10 160.00 12.40
-1704 95.15 171.00 13.10
-1705 95.20 167.00 12.60
-1706 95.25 195.00 13.90
-1707 95.30 175.00 12.90
-1708 95.35 200.00 14.10
-1709 95.40 176.00 12.90
-1710 95.45 175.00 13.10
-1711 95.50 194.00 13.50
-1712 95.55 190.00 13.60
-1713 95.60 154.00 12.00
-1714 95.65 166.00 12.70
-1715 95.70 164.00 12.30
-1716 95.75 166.00 12.60
-1717 95.80 162.00 12.20
-1718 95.85 183.00 13.20
-1719 95.90 149.00 11.60
-1720 95.95 171.00 12.80
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-1723 96.10 188.00 13.00
-1724 96.15 184.00 13.20
-1725 96.20 162.00 12.10
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-1730 96.45 156.00 12.10
-1731 96.50 159.00 11.90
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-1741 97.00 160.00 11.90
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-1745 97.20 162.00 11.90
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-1750 97.45 151.00 11.80
-1751 97.50 163.00 12.00
-1752 97.55 179.00 12.80
-1753 97.60 166.00 12.10
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-1756 97.75 152.00 11.80
-1757 97.80 184.00 12.70
-1758 97.85 175.00 12.60
-1759 97.90 161.00 11.80
-1760 97.95 166.00 12.30
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-1762 98.05 179.00 12.80
-1763 98.10 184.00 12.70
-1764 98.15 151.00 11.80
-1765 98.20 173.00 12.30
-1766 98.25 164.00 12.30
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-1769 98.40 162.00 11.90
-1770 98.45 173.00 12.70
-1771 98.50 154.00 11.60
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-1773 98.60 142.00 11.20
-1774 98.65 184.00 13.00
-1775 98.70 156.00 11.70
-1776 98.75 177.00 12.80
-1777 98.80 163.00 12.00
-1778 98.85 173.00 12.70
-1779 98.90 180.00 12.70
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-1781 99.00 165.00 12.10
-1782 99.05 177.00 12.90
-1783 99.10 155.00 11.80
-1784 99.15 147.00 11.70
-1785 99.20 163.00 12.10
-1786 99.25 172.00 12.70
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-1788 99.35 156.00 12.10
-1789 99.40 161.00 12.00
-1790 99.45 189.00 13.50
-1791 99.50 182.00 12.90
-1792 99.55 172.00 12.80
-1793 99.60 176.00 12.70
-1794 99.65 166.00 12.60
-1795 99.70 190.00 13.20
-1796 99.75 154.00 12.20
-1797 99.80 198.00 13.50
-1798 99.85 152.00 12.20
-1799 99.90 160.00 12.20
-1800 99.95 174.00 13.00
-1801 100.00 187.00 13.20
-1802 100.05 178.00 13.20
-1803 100.10 149.00 11.80
-1804 100.15 171.00 13.00
-1805 100.20 185.00 13.20
-1806 100.25 207.00 14.40
-1807 100.30 184.00 13.20
-1808 100.35 187.00 13.70
-1809 100.40 231.00 14.90
-1810 100.45 226.00 15.10
-1811 100.50 203.00 14.00
-1812 100.55 214.00 14.80
-1813 100.60 279.00 16.50
-1814 100.65 319.00 18.10
-1815 100.70 397.00 19.70
-1816 100.75 435.00 21.20
-1817 100.80 539.00 23.00
-1818 100.85 665.00 26.30
-1819 100.90 724.00 26.80
-1820 100.95 723.00 27.50
-1821 101.00 783.00 27.90
-1822 101.05 719.00 27.50
-1823 101.10 585.00 24.20
-1824 101.15 465.00 22.10
-1825 101.20 371.00 19.30
-1826 101.25 328.00 18.50
-1827 101.30 277.00 16.70
-1828 101.35 248.00 16.10
-1829 101.40 209.00 14.40
-1830 101.45 221.00 15.10
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-1832 101.55 203.00 14.50
-1833 101.60 188.00 13.60
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-1836 101.75 170.00 13.10
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-1838 101.85 172.00 13.10
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-1841 102.00 211.00 14.10
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-1843 102.10 176.00 12.80
-1844 102.15 186.00 13.40
-1845 102.20 171.00 12.60
-1846 102.25 169.00 12.70
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-1850 102.45 169.00 12.60
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-1852 102.55 175.00 12.80
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-1877 103.80 157.00 11.80
-1878 103.85 170.00 12.50
-1879 103.90 183.00 12.70
-1880 103.95 179.00 12.90
-1881 104.00 164.00 12.00
-1882 104.05 169.00 12.50
-1883 104.10 161.00 11.90
-1884 104.15 156.00 12.00
-1885 104.20 163.00 12.00
-1886 104.25 174.00 12.70
-1887 104.30 161.00 11.90
-1888 104.35 169.00 12.50
-1889 104.40 158.00 11.80
-1890 104.45 180.00 12.90
-1891 104.50 171.00 12.30
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-1893 104.60 163.00 12.00
-1894 104.65 172.00 12.60
-1895 104.70 164.00 12.00
-1896 104.75 174.00 12.60
-1897 104.80 178.00 12.50
-1898 104.85 154.00 11.90
-1899 104.90 176.00 12.40
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-1901 105.00 163.00 12.00
-1902 105.05 177.00 12.80
-1903 105.10 194.00 13.00
-1904 105.15 176.00 12.70
-1905 105.20 207.00 13.50
-1906 105.25 158.00 12.10
-1907 105.30 151.00 11.50
-1908 105.35 183.00 13.00
-1909 105.40 159.00 11.80
-1910 105.45 179.00 12.90
-1911 105.50 170.00 12.20
-1912 105.55 192.00 13.30
-1913 105.60 160.00 11.90
-1914 105.65 168.00 12.40
-1915 105.70 183.00 12.70
-1916 105.75 163.00 12.30
-1917 105.80 162.00 11.90
-1918 105.85 182.00 12.90
-1919 105.90 154.00 11.60
-1920 105.95 180.00 12.90
-1921 106.00 168.00 12.20
-1922 106.05 166.00 12.40
-1923 106.10 155.00 11.70
-1924 106.15 190.00 13.30
-1925 106.20 165.00 12.10
-1926 106.25 163.00 12.30
-1927 106.30 183.00 12.80
-1928 106.35 165.00 12.50
-1929 106.40 173.00 12.50
-1930 106.45 163.00 12.50
-1931 106.50 151.00 11.70
-1932 106.55 198.00 13.80
-1933 106.60 165.00 12.20
-1934 106.65 157.00 12.30
-1935 106.70 159.00 12.10
-1936 106.75 177.00 13.10
-1937 106.80 156.00 12.00
-1938 106.85 182.00 13.40
-1939 106.90 181.00 13.00
-1940 106.95 158.00 12.50
-1941 107.00 176.00 12.80
-1942 107.05 163.00 12.70
-1943 107.10 156.00 12.10
-1944 107.15 213.00 14.60
-1945 107.20 172.00 12.80
-1946 107.25 170.00 13.00
-1947 107.30 168.00 12.60
-1948 107.35 169.00 13.00
-1949 107.40 169.00 12.70
-1950 107.45 168.00 13.00
-1951 107.50 155.00 12.10
-1952 107.55 164.00 12.80
-1953 107.60 168.00 12.70
-1954 107.65 144.00 12.00
-1955 107.70 166.00 12.60
-1956 107.75 172.00 13.10
-1957 107.80 156.00 12.20
-1958 107.85 154.00 12.40
-1959 107.90 143.00 11.60
-1960 107.95 152.00 12.30
-1961 108.00 174.00 12.80
-1962 108.05 168.00 12.80
-1963 108.10 164.00 12.40
-1964 108.15 160.00 12.50
-1965 108.20 176.00 12.80
-1966 108.25 174.00 13.00
-1967 108.30 175.00 12.70
-1968 108.35 163.00 12.60
-1969 108.40 169.00 12.50
-1970 108.45 180.00 13.10
-1971 108.50 159.00 12.00
-1972 108.55 173.00 12.80
-1973 108.60 148.00 11.60
-1974 108.65 169.00 12.60
-1975 108.70 167.00 12.30
-1976 108.75 168.00 12.50
-1977 108.80 175.00 12.50
-1978 108.85 163.00 12.30
-1979 108.90 164.00 12.10
-1980 108.95 189.00 13.30
-1981 109.00 192.00 13.10
-1982 109.05 181.00 13.00
-1983 109.10 202.00 13.40
-1984 109.15 190.00 13.30
-1985 109.20 163.00 12.00
-1986 109.25 216.00 14.10
-1987 109.30 220.00 14.00
-1988 109.35 230.00 14.60
-1989 109.40 255.00 15.00
-1990 109.45 253.00 15.30
-1991 109.50 273.00 15.50
-1992 109.55 296.00 16.50
-1993 109.60 300.00 16.30
-1994 109.65 331.00 17.50
-1995 109.70 347.00 17.50
-1996 109.75 349.00 18.00
-1997 109.80 341.00 17.40
-1998 109.85 332.00 17.50
-1999 109.90 298.00 16.20
-2000 109.95 259.00 15.50
-2001 110.00 227.00 14.10
-2002 110.05 203.00 13.70
-2003 110.10 222.00 14.00
-2004 110.15 175.00 12.70
-2005 110.20 183.00 12.70
-2006 110.25 197.00 13.50
-2007 110.30 176.00 12.40
-2008 110.35 179.00 12.90
-2009 110.40 176.00 12.50
-2010 110.45 178.00 12.80
-2011 110.50 210.00 13.60
-2012 110.55 181.00 13.00
-2013 110.60 167.00 12.20
-2014 110.65 165.00 12.40
-2015 110.70 172.00 12.30
-2016 110.75 175.00 12.80
-2017 110.80 177.00 12.50
-2018 110.85 194.00 13.40
-2019 110.90 171.00 12.30
-2020 110.95 177.00 12.80
-2021 111.00 188.00 12.90
-2022 111.05 175.00 12.80
-2023 111.10 194.00 13.10
-2024 111.15 179.00 12.90
-2025 111.20 171.00 12.30
-2026 111.25 165.00 12.40
-2027 111.30 183.00 12.70
-2028 111.35 184.00 13.00
-2029 111.40 187.00 12.90
-2030 111.45 178.00 12.80
-2031 111.50 172.00 12.30
-2032 111.55 179.00 12.90
-2033 111.60 205.00 13.40
-2034 111.65 168.00 12.50
-2035 111.70 161.00 11.90
-2036 111.75 182.00 13.00
-2037 111.80 167.00 12.20
-2038 111.85 193.00 13.40
-2039 111.90 188.00 12.90
-2040 111.95 204.00 13.80
-2041 112.00 179.00 12.60
-2042 112.05 176.00 12.80
-2043 112.10 185.00 12.80
-2044 112.15 174.00 12.70
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-2046 112.25 198.00 13.60
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-2050 112.45 180.00 13.00
-2051 112.50 137.00 11.10
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-2053 112.60 183.00 12.80
-2054 112.65 166.00 12.60
-2055 112.70 166.00 12.30
-2056 112.75 189.00 13.40
-2057 112.80 181.00 12.80
-2058 112.85 194.00 13.60
-2059 112.90 171.00 12.50
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-2061 113.00 216.00 14.10
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-2063 113.10 189.00 13.30
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-2073 113.60 209.00 14.20
-2074 113.65 231.00 15.40
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-2077 113.80 324.00 17.80
-2078 113.85 395.00 20.20
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-2082 114.05 873.00 30.00
-2083 114.10 964.00 30.80
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-2085 114.20 1266.00 35.20
-2086 114.25 1307.00 36.50
-2087 114.30 1221.00 34.50
-2088 114.35 1096.00 33.30
-2089 114.40 978.00 30.70
-2090 114.45 792.00 28.20
-2091 114.50 600.00 24.00
-2092 114.55 487.00 22.00
-2093 114.60 358.00 18.50
-2094 114.65 279.00 16.60
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-2097 114.80 244.00 15.10
-2098 114.85 226.00 14.80
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-2111 115.50 186.00 12.90
-2112 115.55 202.00 13.70
-2113 115.60 183.00 12.70
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-2132 116.55 173.00 12.80
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-2138 116.85 216.00 14.20
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-2141 117.00 183.00 12.80
-2142 117.05 203.00 13.70
-2143 117.10 187.00 12.90
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-2148 117.35 226.00 14.50
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diff --git a/tmp/data/hrpt_lbco.xye b/tmp/data/hrpt_lbco.xye
deleted file mode 100644
index 0b9b63e3f..000000000
--- a/tmp/data/hrpt_lbco.xye
+++ /dev/null
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diff --git a/tmp/data/large_structure.cif b/tmp/data/large_structure.cif
deleted file mode 100644
index a24a0cce5..000000000
--- a/tmp/data/large_structure.cif
+++ /dev/null
@@ -1,5025 +0,0 @@
- data_lbco
-
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- Biso 0.5 0.0 0.5 0.5 O552 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O553 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O555 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O580 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O830 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O831 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O832 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O833 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O834 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O835 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O836 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O837 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O838 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O839 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O840 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O841 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O842 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O843 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O844 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O845 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O846 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O847 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O848 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O849 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O850 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O851 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O852 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O853 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O854 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O855 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O856 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O857 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O858 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O859 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O860 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O861 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O862 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O863 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O864 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O865 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O866 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O867 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O868 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O869 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O870 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O871 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O872 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O873 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O874 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O875 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O876 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O877 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O878 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O879 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O880 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O881 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O882 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O883 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O884 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O885 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O886 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O887 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O888 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O889 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O890 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O891 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O892 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O893 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O894 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O895 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O896 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O897 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O898 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O899 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O900 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O901 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O902 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O903 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O904 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O905 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O906 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O907 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O908 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O909 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O910 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O911 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O912 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O913 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O914 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O915 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O916 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O917 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O918 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O919 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O920 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O921 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O922 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O923 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O924 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O925 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O926 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O927 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O928 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O929 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O930 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O931 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O932 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O933 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O934 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O935 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O936 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O937 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O938 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O939 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O940 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O941 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O942 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O943 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O944 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O945 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O946 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O947 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O948 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O949 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O950 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O951 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O952 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O953 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O954 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O955 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O956 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O957 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O958 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O959 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O960 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O961 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O962 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O963 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O964 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O965 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O966 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O967 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O968 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O969 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O970 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O971 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O972 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O973 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O974 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O975 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O976 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O977 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O978 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O979 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O980 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O981 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O982 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O983 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O984 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O985 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O986 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O987 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O988 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O989 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O990 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O991 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O992 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O993 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O994 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O995 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O996 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O997 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O998 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O999 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1000 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1001 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1002 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1003 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1004 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1005 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1006 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1007 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1008 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1009 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1010 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1011 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1012 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1013 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1014 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1015 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1016 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1017 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1018 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1019 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1020 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1021 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1022 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1023 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1024 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1025 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1026 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1027 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1028 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1029 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1030 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1031 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1032 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1033 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1034 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1035 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1036 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1037 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1038 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1039 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1040 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1041 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1042 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1043 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1044 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1045 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1046 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1047 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1048 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1049 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1050 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1051 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1052 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1053 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1054 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1055 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1056 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1057 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1058 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1059 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1060 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1061 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1062 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1063 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1064 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1065 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1066 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1067 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1068 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1069 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1070 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1071 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1072 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1073 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1074 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1075 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1076 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1077 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1078 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1079 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1080 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1081 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1082 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1083 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1084 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1085 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1086 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1087 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1088 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1089 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1090 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1091 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1092 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1093 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1094 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1095 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1096 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1097 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1098 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1099 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1100 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1101 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1102 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1103 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1104 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1105 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1106 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1107 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1108 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1109 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1110 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1111 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1112 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1113 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1114 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1115 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1116 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1117 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1118 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1119 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1120 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1121 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1122 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1123 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1124 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1125 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1126 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1127 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1128 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1129 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1130 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1131 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1132 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1133 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1134 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1135 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1136 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1137 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1138 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1139 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1140 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1141 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1142 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1143 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1144 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1145 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1146 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1147 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1148 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1149 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1150 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1151 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1152 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1153 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1154 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1155 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1156 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1157 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1158 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1159 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1160 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1161 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1162 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1163 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1164 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1165 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1166 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1167 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1168 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1169 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1170 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1171 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1172 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1173 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1174 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1175 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1176 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1177 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1178 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1179 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1180 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1181 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1182 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1183 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1184 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1185 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1186 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1187 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1188 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1189 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1190 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1191 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1192 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1193 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1194 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1195 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1196 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1197 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1198 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1199 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1200 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1201 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1202 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1203 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1204 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1205 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1206 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1207 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1208 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1209 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1210 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1211 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1212 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1213 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1214 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1215 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1216 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1217 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1218 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1219 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1220 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1221 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1222 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1223 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1224 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1225 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1226 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1227 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1228 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1229 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1230 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1231 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1232 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1233 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1234 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1235 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1236 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1237 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1238 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1239 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1240 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1241 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1242 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1243 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1244 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1245 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1246 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1247 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1248 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1249 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1250 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1251 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1252 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1253 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1254 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1255 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1256 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1257 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1258 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1259 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1260 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1261 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1262 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1263 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1264 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1265 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1266 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1267 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1268 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1269 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1270 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1271 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1272 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1273 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1274 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1275 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1276 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1277 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1278 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1279 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1280 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1281 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1282 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1283 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1284 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1285 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1286 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1287 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1288 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1289 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1290 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1291 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1292 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1293 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1294 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1295 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1296 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1297 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1298 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1299 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1300 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1301 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1302 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1303 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1304 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1305 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1306 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1307 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1308 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1309 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1310 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1311 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1312 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1313 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1314 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1315 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1316 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1317 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1318 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1319 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1320 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1321 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1322 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1323 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1324 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1325 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1326 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1327 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1328 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1329 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1330 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1331 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1332 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1333 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1334 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1335 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1336 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1337 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1338 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1339 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1340 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1341 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1342 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1343 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1344 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1345 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1346 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1347 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1348 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1349 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1350 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1351 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1352 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1353 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1354 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1355 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1356 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1357 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1358 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1359 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1360 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1361 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1362 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1363 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1364 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1365 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1366 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1367 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1368 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1369 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1370 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1371 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1372 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1373 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1374 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1375 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1376 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1377 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1378 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1379 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1380 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1381 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1382 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1383 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1384 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1385 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1386 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1387 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1388 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1389 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1390 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1391 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1392 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1393 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1394 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1395 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1396 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1397 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1398 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1399 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1400 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1401 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1402 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1403 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1404 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1405 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1406 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1407 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1408 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1409 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1410 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1411 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1412 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1413 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1414 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1415 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1416 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1417 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1418 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1419 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1420 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1421 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1422 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1423 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1424 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1425 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1426 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1427 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1428 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1429 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1430 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1431 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1432 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1433 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1434 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1435 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1436 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1437 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1438 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1439 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1440 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1441 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1442 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1443 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1444 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1445 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1446 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1447 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1448 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1449 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1450 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1451 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1452 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1453 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1454 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1455 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1456 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1457 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1458 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1459 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1460 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1461 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1462 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1463 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1464 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1465 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1466 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1467 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1468 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1469 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1470 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1471 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1472 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1473 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1474 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1475 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1476 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1477 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1478 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1479 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1480 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1481 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1482 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1483 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1484 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1485 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1486 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1487 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1488 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1489 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1490 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1491 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1492 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1493 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1494 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1495 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1496 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1497 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1498 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1499 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1500 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1501 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1502 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1503 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1504 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1505 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1506 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1507 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1508 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1509 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1510 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1511 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1512 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1513 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1514 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1515 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1516 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1517 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1518 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1519 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1520 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1521 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1522 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1523 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1524 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1525 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1526 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1527 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1528 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1529 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1530 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1531 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1532 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1533 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1534 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1535 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1536 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1537 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1538 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1539 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1540 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1541 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1542 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1543 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1544 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1545 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1546 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1547 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1548 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1549 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1550 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1551 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1552 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1553 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1554 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1555 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1556 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1557 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1558 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1559 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1560 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1561 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1562 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1563 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1564 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1565 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1566 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1567 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1568 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1569 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1570 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1571 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1572 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1573 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1574 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1575 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1576 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1577 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1578 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1579 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1580 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1581 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1582 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1583 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1584 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1585 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1586 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1587 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1588 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1589 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1590 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1591 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1592 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1593 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1594 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1595 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1596 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1597 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1598 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1599 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1600 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1601 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1602 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1603 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1604 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1605 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1606 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1607 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1608 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1609 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1610 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1611 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1612 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1613 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1614 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1615 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1616 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1617 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1618 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1619 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1620 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1621 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1622 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1623 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1624 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1625 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1626 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1627 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1628 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1629 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1630 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1631 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1632 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1633 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1634 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1635 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1636 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1637 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1638 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1639 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1640 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1641 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1642 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1643 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1644 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1645 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1646 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1647 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1648 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1649 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1650 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1651 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1652 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1653 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1654 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1655 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1656 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1657 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1658 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1659 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1660 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1661 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1662 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1663 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1664 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1665 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1666 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1667 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1668 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1669 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1670 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1671 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1672 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1673 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1674 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1675 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1676 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1677 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1678 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1679 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1680 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1681 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1682 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1683 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1684 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1685 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1686 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1687 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1688 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1689 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1690 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1691 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1692 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1693 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1694 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1695 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1696 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1697 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1698 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1699 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1700 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1701 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1702 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1703 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1704 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1705 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1706 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1707 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1708 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1709 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1710 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1711 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1712 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1713 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1714 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1715 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1716 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1717 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1718 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1719 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1720 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1721 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1722 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1723 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1724 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1725 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1726 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1727 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1728 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1729 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1730 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1731 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1732 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1733 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1734 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1735 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1736 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1737 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1738 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1739 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1740 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1741 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1742 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1743 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1744 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1745 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1746 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1747 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1748 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1749 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1750 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1751 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1752 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1753 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1754 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1755 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1756 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1757 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1758 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1759 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1760 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1761 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1762 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1763 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1764 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1765 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1766 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1767 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1768 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1769 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1770 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1771 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1772 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1773 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1774 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1775 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1776 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1777 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1778 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1779 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1780 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1781 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1782 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1783 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1784 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1785 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1786 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1787 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1788 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1789 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1790 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1791 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1792 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1793 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1794 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1795 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1796 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1797 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1798 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1799 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1800 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1801 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1802 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1803 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1804 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1805 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1806 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1807 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1808 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1809 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1810 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1811 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1812 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1813 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1814 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1815 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1816 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1817 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1818 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1819 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1820 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1821 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1822 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1823 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1824 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1825 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1826 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1827 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1828 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1829 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1830 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1831 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1832 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1833 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1834 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1835 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1836 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1837 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1838 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1839 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1840 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1841 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1842 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1843 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1844 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1845 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1846 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1847 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1848 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1849 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1850 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1851 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1852 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1853 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1854 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1855 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1856 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1857 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1858 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1859 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1860 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1861 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1862 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1863 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1864 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1865 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1866 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1867 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1868 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1869 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1870 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1871 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1872 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1873 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1874 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1875 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1876 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1877 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1878 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1879 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1880 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1881 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1882 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1883 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1884 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1885 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1886 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1887 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1888 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1889 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1890 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1891 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1892 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1893 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1894 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1895 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1896 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1897 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1898 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1899 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1900 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1901 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1902 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1903 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1904 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1905 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1906 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1907 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1908 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1909 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1910 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1911 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1912 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1913 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1914 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1915 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1916 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1917 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1918 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1919 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1920 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1921 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1922 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1923 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1924 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1925 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1926 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1927 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1928 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1929 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1930 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1931 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1932 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1933 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1934 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1935 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1936 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1937 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1938 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1939 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1940 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1941 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1942 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1943 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1944 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1945 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1946 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1947 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1948 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1949 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1950 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1951 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1952 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1953 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1954 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1955 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1956 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1957 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1958 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1959 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1960 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1961 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1962 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1963 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1964 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1965 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1966 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1967 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1968 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1969 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1970 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1971 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1972 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1973 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1974 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1975 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1976 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1977 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1978 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1979 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1980 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1981 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1982 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1983 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1984 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1985 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1986 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1987 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1988 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1989 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1990 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1991 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1992 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1993 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1994 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1995 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1996 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1997 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1998 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O1999 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2000 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2001 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2002 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2003 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2004 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2005 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2006 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2007 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2008 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2009 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2010 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2011 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2012 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2013 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2014 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2015 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2016 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2017 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2018 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2019 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2020 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2021 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2022 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2023 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2024 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2025 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2026 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2027 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2028 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2029 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2030 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2031 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2032 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2033 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2034 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2035 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2036 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2037 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2038 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2039 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2040 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2041 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2042 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2043 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2044 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2045 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2046 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2047 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2048 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2049 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2050 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2051 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2052 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2053 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2054 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2055 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2056 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2057 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2058 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2059 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2060 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2061 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2062 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2063 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2064 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2065 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2066 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2067 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2068 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2069 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2070 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2071 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2072 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2073 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2074 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2075 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2076 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2077 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2078 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2079 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2080 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2081 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2082 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2083 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2084 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2085 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2086 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2087 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2088 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2089 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2090 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2091 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2092 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2093 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2094 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2095 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2096 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2097 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2098 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2099 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2100 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2101 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2102 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2103 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2104 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2105 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2106 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2107 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2108 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2109 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2110 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2111 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2112 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2113 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2114 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2115 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2116 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2117 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2118 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2119 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2120 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2121 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2122 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2123 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2124 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2125 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2126 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2127 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2128 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2129 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2130 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2131 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2132 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2133 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2134 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2135 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2136 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2137 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2138 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2139 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2140 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2141 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2142 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2143 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2144 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2145 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2146 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2147 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2148 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2149 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2150 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2151 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2152 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2153 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2154 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2155 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2156 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2157 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2158 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2159 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2160 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2161 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2162 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2163 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2164 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2165 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2166 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2167 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2168 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2169 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2170 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2171 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2172 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2173 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2174 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2175 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2176 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2177 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2178 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2179 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2180 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2181 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2182 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2183 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2184 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2185 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2186 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2187 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2188 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2189 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2190 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2191 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2192 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2193 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2194 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2195 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2196 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2197 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2198 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2199 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2200 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2201 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2202 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2203 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2204 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2205 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2206 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2207 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2208 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2209 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2210 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2211 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2212 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2213 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2214 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2215 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2216 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2217 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2218 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2219 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2220 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2221 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2222 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2223 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2224 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2225 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2226 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2227 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2228 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2229 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2230 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2231 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2232 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2233 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2234 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2235 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2236 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2237 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2238 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2239 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2240 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2241 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2242 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2243 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2244 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2245 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2246 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2247 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2248 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2249 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2250 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2251 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2252 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2253 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2254 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2255 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2256 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2257 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2258 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2259 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2260 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2261 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2262 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2263 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2264 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2265 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2266 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2267 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2268 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2269 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2270 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2271 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2272 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2273 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2274 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2275 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2276 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2277 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2278 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2279 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2280 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2281 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2282 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2283 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2284 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2285 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2286 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2287 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2288 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2289 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2290 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2291 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2292 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2293 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2294 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2295 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2296 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2297 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2298 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2299 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2300 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2301 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2302 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2303 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2304 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2305 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2306 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2307 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2308 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2309 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2310 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2311 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2312 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2313 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2314 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2315 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2316 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2317 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2318 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2319 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2320 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2321 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2322 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2323 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2324 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2325 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2326 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2327 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2328 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2329 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2330 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2331 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2332 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2333 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2334 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2335 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2336 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2337 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2338 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2339 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2340 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2341 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2342 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2343 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2344 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2345 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2346 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2347 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2348 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2349 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2350 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2351 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2352 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2353 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2354 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2355 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2356 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2357 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2358 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2359 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2360 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2361 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2362 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2363 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2364 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2365 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2366 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2367 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2368 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2369 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2370 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2371 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2372 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2373 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2374 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2375 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2376 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2377 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2378 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2379 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2380 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2381 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2382 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2383 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2384 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2385 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2386 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2387 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2388 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2389 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2390 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2391 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2392 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2393 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2394 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2395 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2396 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2397 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2398 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2399 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2400 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2401 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2402 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2403 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2404 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2405 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2406 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2407 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2408 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2409 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2410 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2411 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2412 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2413 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2414 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2415 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2416 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2417 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2418 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2419 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2420 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2421 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2422 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2423 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2424 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2425 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2426 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2427 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2428 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2429 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2430 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2431 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2432 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2433 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2434 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2435 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2436 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2437 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2438 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2439 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2440 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2441 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2442 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2443 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2444 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2445 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2446 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2447 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2448 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2449 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2450 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2451 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2452 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2453 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2454 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2455 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2456 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2457 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2458 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2459 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2460 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2461 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2462 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2463 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2464 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2465 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2466 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2467 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2468 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2469 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2470 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2471 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2472 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2473 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2474 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2475 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2476 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2477 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2478 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2479 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2480 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2481 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2482 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2483 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2484 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2485 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2486 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2487 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2488 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2489 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2490 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2491 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2492 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2493 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2494 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2495 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2496 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2497 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2498 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2499 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2500 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2501 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2502 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2503 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2504 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2505 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2506 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2507 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2508 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2509 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2510 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2511 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2512 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2513 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2514 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2515 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2516 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2517 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2518 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2519 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2520 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2521 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2522 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2523 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2524 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2525 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2526 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2527 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2528 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2529 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2530 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2531 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2532 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2533 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2534 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2535 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2536 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2537 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2538 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2539 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2540 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2541 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2542 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2543 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2544 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2545 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2546 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2547 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2548 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2549 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2550 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2551 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2552 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2553 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2554 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2555 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2556 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2557 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2558 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2559 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2560 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2561 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2562 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2563 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2564 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2565 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2566 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2567 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2568 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2569 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2570 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2571 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2572 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2573 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2574 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2575 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2576 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2577 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2578 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2579 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2580 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2581 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2582 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2583 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2584 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2585 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2586 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2587 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2588 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2589 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2590 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2591 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2592 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2593 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2594 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2595 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2596 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2597 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2598 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2599 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2600 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2601 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2602 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2603 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2604 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2605 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2606 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2607 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2608 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2609 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2610 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2611 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2612 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2613 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2614 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2615 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2616 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2617 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2618 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2619 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2620 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2621 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2622 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2623 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2624 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2625 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2626 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2627 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2628 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2629 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2630 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2631 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2632 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2633 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2634 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2635 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2636 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2637 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2638 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2639 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2640 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2641 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2642 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2643 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2644 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2645 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2646 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2647 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2648 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2649 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2650 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2651 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2652 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2653 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2654 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2655 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2656 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2657 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2658 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2659 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2660 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2661 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2662 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2663 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2664 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2665 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2666 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2667 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2668 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2669 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2670 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2671 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2672 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2673 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2674 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2675 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2676 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2677 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2678 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2679 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2680 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2681 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2682 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2683 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2684 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2685 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2686 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2687 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2688 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2689 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2690 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2691 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2692 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2693 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2694 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2695 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2696 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2697 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2698 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2699 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2700 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2701 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2702 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2703 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2704 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2705 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2706 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2707 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2708 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2709 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2710 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2711 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2712 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2713 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2714 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2715 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2716 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2717 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2718 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2719 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2720 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2721 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2722 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2723 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2724 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2725 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2726 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2727 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2728 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2729 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2730 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2731 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2732 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2733 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2734 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2735 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2736 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2737 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2738 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2739 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2740 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2741 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2742 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2743 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2744 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2745 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2746 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2747 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2748 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2749 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2750 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2751 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2752 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2753 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2754 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2755 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2756 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2757 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2758 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2759 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2760 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2761 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2762 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2763 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2764 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2765 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2766 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2767 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2768 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2769 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2770 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2771 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2772 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2773 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2774 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2775 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2776 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2777 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2778 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2779 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2780 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2781 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2782 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2783 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2784 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2785 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2786 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2787 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2788 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2789 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2790 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2791 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2792 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2793 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2794 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2795 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2796 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2797 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2798 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2799 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2800 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2801 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2802 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2803 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2804 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2805 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2806 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2807 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2808 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2809 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2810 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2811 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2812 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2813 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2814 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2815 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2816 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2817 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2818 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2819 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2820 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2821 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2822 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2823 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2824 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2825 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2826 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2827 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2828 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2829 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2830 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2831 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2832 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2833 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2834 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2835 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2836 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2837 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2838 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2839 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2840 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2841 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2842 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2843 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2844 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2845 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2846 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2847 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2848 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2849 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2850 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2851 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2852 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2853 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2854 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2855 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2856 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2857 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2858 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2859 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2860 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2861 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2862 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2863 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2864 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2865 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2866 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2867 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2868 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2869 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2870 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2871 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2872 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2873 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2874 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2875 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2876 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2877 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2878 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2879 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2880 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2881 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2882 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2883 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2884 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2885 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2886 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2887 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2888 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2889 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2890 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2891 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2892 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2893 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2894 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2895 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2896 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2897 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2898 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2899 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2900 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2901 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2902 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2903 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2904 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2905 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2906 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2907 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2908 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2909 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2910 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2911 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2912 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2913 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2914 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2915 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2916 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2917 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2918 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2919 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2920 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2921 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2922 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2923 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2924 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2925 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2926 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2927 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2928 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2929 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2930 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2931 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2932 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2933 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2934 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2935 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2936 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2937 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2938 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2939 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2940 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2941 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2942 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2943 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2944 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2945 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2946 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2947 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2948 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2949 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2950 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2951 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2952 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2953 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2954 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2955 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2956 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2957 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2958 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2959 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2960 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2961 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2962 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2963 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2964 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2965 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2966 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2967 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2968 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2969 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2970 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2971 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2972 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2973 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2974 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2975 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2976 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2977 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2978 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2979 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2980 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2981 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2982 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2983 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2984 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2985 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2986 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2987 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2988 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2989 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2990 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2991 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2992 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2993 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2994 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2995 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2996 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2997 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2998 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O2999 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3000 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3001 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3002 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3003 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3004 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3005 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3006 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3007 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3008 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3009 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3010 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3011 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3012 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3013 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3014 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3015 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3016 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3017 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3018 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3019 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3020 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3021 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3022 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3026 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3028 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3029 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3030 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3031 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3053 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3057 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3059 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3060 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3062 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3063 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3064 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3067 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3068 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3069 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3070 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3071 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3072 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3073 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3079 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O3082 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3083 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3084 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3085 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3086 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3087 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3088 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3089 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3090 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3091 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3092 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3093 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3094 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3095 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3096 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3097 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3098 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3099 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3100 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3101 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3102 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3103 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3104 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3105 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3106 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3107 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3108 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3109 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3110 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3111 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3112 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3113 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3114 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3115 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3116 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3117 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3118 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3119 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3120 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3121 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3122 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3123 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3124 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3125 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3126 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3127 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3128 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3129 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3130 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3131 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3132 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3133 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3134 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3135 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3136 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3137 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3138 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3139 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3140 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3141 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3142 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3143 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3144 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3145 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3146 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3147 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3148 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3149 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3150 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3151 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3152 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3153 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3154 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3155 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3156 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3157 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3158 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3159 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3160 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3161 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3162 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3163 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3164 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3165 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3166 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3167 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3168 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3169 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3170 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3171 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3172 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3173 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3174 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3175 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3176 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3177 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3178 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3179 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3180 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3181 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3182 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3183 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3184 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3185 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3186 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3187 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3188 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3189 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3190 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3191 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3192 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3193 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3194 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3195 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3196 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3197 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3198 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3199 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3200 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3201 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3202 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3203 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3204 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3205 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3206 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3207 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3208 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3209 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3210 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3211 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3212 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3213 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3214 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3215 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3216 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3217 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3218 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3219 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3220 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3221 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3222 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3223 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3224 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3225 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3226 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3227 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3228 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3229 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3230 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3231 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3232 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3233 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3234 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3235 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3236 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3237 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3238 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3239 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3240 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3241 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3242 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3243 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3244 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3245 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3246 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3247 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3248 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3249 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3250 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3251 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3252 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3253 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3254 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3255 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3256 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3257 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3258 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3259 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3260 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3261 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3262 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3263 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3264 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3265 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3266 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3267 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3268 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3269 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3270 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3271 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3272 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3273 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3274 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3275 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3276 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3277 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3278 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3279 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3280 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3281 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3282 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3283 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3284 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3285 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3286 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3287 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3288 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3289 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3290 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3291 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3292 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3293 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3294 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3295 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3296 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3297 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3298 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3299 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3300 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3301 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3302 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3303 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3304 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3305 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3306 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3307 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3308 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3309 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3310 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3311 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3312 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3313 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3314 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3315 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3316 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3317 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3318 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3319 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3320 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3321 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3322 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3323 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3324 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3325 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3326 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3327 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3328 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3329 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3330 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3331 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3332 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3333 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3334 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3335 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3336 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3337 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3338 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3339 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3340 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3341 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3342 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3343 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3344 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3345 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3346 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3347 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3348 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3349 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3350 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3351 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3352 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3353 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3354 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3355 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3356 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3357 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3358 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3359 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3360 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3361 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3362 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3363 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3364 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3365 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3366 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3367 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3368 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3369 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3370 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3371 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3372 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3373 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3374 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3375 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3376 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3377 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3378 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3379 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3380 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3381 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3382 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3383 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3384 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3385 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3386 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3387 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3388 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3389 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3390 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3391 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3392 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3393 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3394 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3395 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3396 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3397 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3398 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3399 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3400 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3401 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3402 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3403 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3404 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3405 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3406 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3407 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3408 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3409 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3410 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3411 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3412 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3413 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3414 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3415 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3416 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3417 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3418 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3419 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3420 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3421 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3422 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3423 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3424 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3425 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3426 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3427 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3428 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3429 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3430 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3431 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3432 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3433 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3434 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3435 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3436 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3437 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3438 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3439 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3440 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3441 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3442 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3443 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3444 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3445 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3446 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3447 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3448 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3449 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3450 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3451 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3452 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3453 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3454 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3455 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3456 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3457 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3458 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3459 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3460 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3461 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3462 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3463 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3464 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3465 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3466 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3467 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3468 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3469 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3470 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3471 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3472 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3473 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3474 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3475 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3476 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3477 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3478 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3479 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3480 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3481 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3482 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3483 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3484 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3485 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3486 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3487 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3488 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3489 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3490 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3491 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3492 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3493 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3494 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3495 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3496 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3497 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3498 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3499 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3500 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3501 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3502 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3503 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3504 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3505 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3506 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3507 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3508 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3509 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3510 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3511 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3512 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3513 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3514 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3515 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3516 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3517 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3518 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3519 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3520 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3521 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3522 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3523 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3524 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3525 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3526 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3527 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3528 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3529 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3530 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3531 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3532 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3533 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3534 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3535 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3536 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3537 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3538 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3539 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3540 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3541 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3542 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3543 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3544 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3545 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3546 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3547 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3548 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3549 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3550 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3551 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3552 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3553 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3554 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3555 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3556 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3557 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3558 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3559 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3560 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3561 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3562 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3563 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3564 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3565 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3566 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3567 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3568 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3569 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3570 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3571 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3572 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3573 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3574 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3575 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3576 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3577 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3578 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3579 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3580 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3581 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3582 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3583 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3584 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3585 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3586 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3587 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3588 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3589 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3590 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3591 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3592 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3593 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3594 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3595 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3596 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3597 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3598 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3599 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3600 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3601 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3602 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3603 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3604 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3605 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3606 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3607 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3608 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3609 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3610 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3611 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3612 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3613 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3614 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3615 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3616 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3617 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3618 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3619 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3620 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3621 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3622 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3623 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3624 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3625 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3626 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3627 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3628 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3629 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3630 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3631 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3632 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3633 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3634 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3635 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3636 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3637 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3638 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3639 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3640 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3641 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3642 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3643 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3644 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3645 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3646 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3647 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3648 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3649 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3650 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3651 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3652 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3653 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3654 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3655 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3656 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3657 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3658 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3659 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3660 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3661 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3662 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3663 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3664 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3665 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3666 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3667 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3668 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3669 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3670 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3671 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3672 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3673 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3674 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3675 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3676 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3677 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3678 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3679 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3680 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3681 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3682 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3683 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3684 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3685 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3686 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3687 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3688 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3689 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3690 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3691 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3692 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3693 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3694 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3695 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3696 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3697 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3698 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3699 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3700 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3701 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3702 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3703 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3704 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3705 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3706 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3707 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3708 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3709 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3710 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3711 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3712 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3713 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3714 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3715 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3716 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3717 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3718 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3719 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3720 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3721 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3722 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3723 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3724 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3725 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3726 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3727 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3728 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3729 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3730 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3731 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3732 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3733 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3734 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3735 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3736 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3737 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3738 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3739 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3740 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3741 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3742 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3743 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3744 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3745 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3746 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3747 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3748 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3749 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3750 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3751 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3752 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3753 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3754 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3755 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3756 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3757 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3758 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3759 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3760 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3761 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3762 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3763 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3764 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3765 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3766 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3767 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3768 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3769 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3770 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3771 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3772 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3773 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3774 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3775 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3776 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3777 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3778 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3779 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3780 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3781 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3782 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3783 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3784 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3785 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3786 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3787 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3788 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3789 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3790 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3791 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3792 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3793 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3794 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3795 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3796 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3797 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3798 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3799 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3800 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3801 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3802 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3803 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3804 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3805 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3806 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3807 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3808 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3809 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3810 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3811 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3812 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3813 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3814 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3815 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3816 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3817 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3818 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3819 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3820 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3821 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3822 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3823 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3824 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3825 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3826 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3827 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3828 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3829 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3830 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3831 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3832 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3833 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3834 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3835 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3836 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3837 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3838 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3839 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3840 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3841 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3842 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3843 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3844 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3845 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3846 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3847 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3848 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3849 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3850 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3851 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3852 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3853 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3854 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3855 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3856 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3857 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3858 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3859 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3860 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3861 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3862 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3863 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3864 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3865 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3866 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3867 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3868 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3869 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3870 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3871 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3872 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3873 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3874 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3875 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3876 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3877 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3878 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3879 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3880 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3881 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3882 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3883 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3884 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3885 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3886 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3887 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3888 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3889 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3890 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3891 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3892 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3893 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3894 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3895 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3896 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3897 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3898 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3899 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3900 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3901 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3902 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3903 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3904 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3905 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3906 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3907 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3908 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3909 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3910 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3911 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3912 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3913 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3914 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3915 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3916 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3917 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3918 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3919 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3920 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3921 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3922 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3923 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3924 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3925 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3926 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3927 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3928 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3929 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3930 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3931 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3932 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3933 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3934 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3935 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3936 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3937 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3938 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3939 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3940 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3941 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3942 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3943 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3944 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3945 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3946 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3947 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3948 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3949 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3950 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3951 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3952 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3953 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3954 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3955 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3956 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3957 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3958 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3959 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3960 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3961 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3962 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3963 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3964 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3965 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3966 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3967 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3968 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3969 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3970 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3971 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3972 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3973 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3974 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3975 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3976 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3977 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3978 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3979 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3980 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3981 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3982 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3983 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3984 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3985 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3986 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3987 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3988 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3989 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3990 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3991 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3992 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3993 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3994 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3995 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3996 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3997 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3998 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O3999 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4000 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4001 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4002 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4003 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4004 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4005 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4006 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4007 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4008 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4009 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4010 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4011 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4012 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4013 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4014 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4015 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4016 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4017 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4018 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4019 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4020 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4021 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4022 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4023 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4024 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4025 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4026 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4027 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4028 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4029 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4030 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4031 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4032 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4033 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4034 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4035 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4036 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4037 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4038 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4039 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4040 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4041 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4042 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4043 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4044 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4045 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4046 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4047 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4048 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4049 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4050 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4051 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4052 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4053 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4054 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4055 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4056 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4057 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4058 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4059 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4060 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4061 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4062 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4063 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4064 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4065 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4066 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4067 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4068 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4069 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4070 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4071 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4072 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4073 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4074 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4075 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4076 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4077 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4078 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4079 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4080 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4081 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4082 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4083 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4084 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4085 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4086 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4087 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4088 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4089 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4090 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4091 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4092 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4093 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4094 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4095 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4096 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4097 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4098 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4099 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4100 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4101 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4102 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4103 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4104 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4105 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4106 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4107 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4108 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4109 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4110 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4111 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4112 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4113 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4114 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4115 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4116 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4117 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4118 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4119 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4120 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4121 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4122 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4123 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4124 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4125 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4126 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4127 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4128 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4129 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4130 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4131 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4132 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4133 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4134 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4135 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4136 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4137 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4138 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4139 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4140 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4141 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4142 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4143 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4144 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4145 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4146 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4147 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4148 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4149 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4150 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4151 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4152 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4153 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4154 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4155 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4156 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4157 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4158 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4159 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4160 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4161 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4162 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4163 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4164 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4165 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4166 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4167 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4168 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4169 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4170 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4171 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4172 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4173 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4174 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4175 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4176 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4177 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4178 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4179 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4180 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4181 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4182 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4183 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4184 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4185 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4186 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4187 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4188 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4189 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4190 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4191 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4192 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4193 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4194 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4195 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4196 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4197 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4198 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4199 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4200 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4201 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4202 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4203 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4204 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4205 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4206 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4207 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4208 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4209 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4210 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4211 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4212 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4213 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4214 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4215 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4216 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4217 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4218 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4219 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4220 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4221 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4222 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4223 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4224 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4225 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4226 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4227 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4228 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4229 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4230 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4231 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4232 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4233 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4234 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4235 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4236 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4237 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4238 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4239 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4240 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4241 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4242 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4243 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4244 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4245 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4246 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4247 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4248 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4249 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4250 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4251 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4252 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4253 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4254 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4255 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4256 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4257 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4258 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4259 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4260 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4261 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4262 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4263 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4264 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4265 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4266 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4267 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4268 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4269 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4270 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4271 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4272 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4273 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4274 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4275 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4276 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4277 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4278 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4279 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4280 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4281 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4282 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4283 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4284 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4285 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4286 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4287 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4288 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4289 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4290 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4292 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4293 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4295 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4296 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4297 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4298 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4302 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4303 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4304 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4305 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4307 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4308 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4309 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4310 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4365 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4376 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4384 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4385 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4386 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4387 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4392 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4395 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4397 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4398 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4402 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4403 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4404 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4405 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4406 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4407 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4408 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4409 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4410 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4411 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4412 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4413 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4414 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4415 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4416 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4417 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4418 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4419 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4420 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4421 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4422 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4423 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4424 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4425 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4426 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4427 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4428 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4429 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4430 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4431 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4432 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4433 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4434 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4435 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4436 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4437 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4438 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4439 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4440 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4441 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4442 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4443 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4444 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4445 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4446 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4447 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4448 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4449 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4450 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4451 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4452 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4453 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4454 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4455 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4456 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4457 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4458 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4459 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4460 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4461 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4462 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4463 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4464 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4465 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4466 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4467 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4468 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4469 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4470 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4471 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4472 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4473 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4474 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4475 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4476 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4477 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4478 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4479 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4480 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4481 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4482 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4483 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4484 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4485 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4486 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4487 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4488 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4489 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4490 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4491 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4492 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4493 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4494 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4495 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4496 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4497 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4498 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4499 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4500 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4501 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4502 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4503 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4504 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4505 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4506 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4507 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4508 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4509 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4510 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4511 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4512 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4513 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4514 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4515 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4516 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4517 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4518 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4519 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4520 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4521 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4522 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4523 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4524 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4525 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4526 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4527 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4528 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4529 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4530 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4531 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4532 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4533 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4534 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4535 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4536 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4537 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4538 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4539 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4540 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4541 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4542 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4543 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4544 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4545 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4546 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4547 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4548 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4549 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4550 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4551 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4552 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4553 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4554 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4555 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4556 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4557 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4558 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4559 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4560 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4561 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4562 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4563 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4564 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4565 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4566 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4567 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4568 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4569 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4570 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4571 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4572 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4573 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4574 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4575 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4576 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4577 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4578 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4579 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4580 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4581 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4582 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4583 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4584 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4585 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4586 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4587 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4588 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4589 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4590 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4591 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4592 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4593 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4594 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4595 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4596 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4597 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4598 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4599 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4600 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4601 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4602 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4603 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4604 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4605 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4606 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4607 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4608 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4609 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4610 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4611 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4612 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4613 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4614 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4615 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4616 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4617 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4618 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4619 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4620 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4621 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4622 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4623 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4624 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4625 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4626 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4627 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4628 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4629 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4630 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4631 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4632 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4633 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4634 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4635 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4636 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4637 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4638 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4639 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4640 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4641 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4642 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4643 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4644 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4645 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4646 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4647 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4648 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4649 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4650 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4651 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4652 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4653 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4654 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4655 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4656 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4657 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4658 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4659 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4660 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4661 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4662 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4663 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4664 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4665 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4666 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4667 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4668 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4669 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4670 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4671 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4672 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4673 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4674 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4675 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4676 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4677 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4678 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4679 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4680 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4681 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4682 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4683 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4684 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4685 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4686 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4687 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4688 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4689 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4690 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4691 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4692 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4693 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4694 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4695 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4696 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4697 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4698 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4699 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4700 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4701 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4702 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4703 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4704 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4705 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4706 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4707 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4708 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4709 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4710 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4711 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4712 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4713 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4714 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4715 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4716 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4717 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4718 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4719 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4720 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4721 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4722 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4723 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4724 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4725 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4726 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4727 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4728 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4729 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4730 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4731 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4732 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4733 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4734 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4735 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4736 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4737 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4738 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4739 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4769 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4777 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4794 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4795 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4828 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4829 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4830 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4831 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4832 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4833 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4834 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4835 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4836 1.0 O c
- Biso 0.5 0.0 0.5 0.5 O4837 1.0 O c
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- Biso 0.5 0.0 0.5 0.5 O4995 1.0 O c
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diff --git a/tmp/data/lbco.cif b/tmp/data/lbco.cif
deleted file mode 100644
index 47bb7dda7..000000000
--- a/tmp/data/lbco.cif
+++ /dev/null
@@ -1,36 +0,0 @@
- data_lbco
-
- _space_group.IT_coordinate_system_code 1
- _space_group.name_H-M_alt "P m -3 m"
-
- _cell.angle_alpha 90
- _cell.angle_beta 90
- _cell.length_a 3.88
- _cell.length_b 3.88
- _cell.length_c 3.88
-
- loop_
- _atom_site.ADP_type
- _atom_site.B_iso_or_equiv
- _atom_site.fract_x
- _atom_site.fract_y
- _atom_site.fract_z
- _atom_site.label
- _atom_site.occupancy
- _atom_site.type_symbol
- _atom_site.Wyckoff_letter
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- Biso 0.5 0.0 0.0 0.0 Ba 0.5 Ba a
- Biso 0.5 0.5 0.5 0.5 Co 1.0 Co b
- Biso 0.5 0.0 0.5 0.5 O 1.0 O c
-
- loop_
- _pd_meas.2theta_scan
- _pd_proc.intensity_total
- _pd_calc.intensity_total_su
- 10.0 167.0 12.6
- 10.05 157.0 12.5
- 10.1 187.0 13.3
- 10.15 197.0 14.0
- 10.2 164.0 12.5
- 10.25 171.0 13.0
diff --git a/tmp/data_old/mcstas_lbco-si.xys b/tmp/data_old/mcstas_lbco-si.xys
deleted file mode 100644
index b57eb1a0f..000000000
--- a/tmp/data_old/mcstas_lbco-si.xys
+++ /dev/null
@@ -1,1000 +0,0 @@
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diff --git a/tmp/data_old/mcstas_lbco-si_up-to-108k.xys b/tmp/data_old/mcstas_lbco-si_up-to-108k.xys
deleted file mode 100644
index c16b77f12..000000000
--- a/tmp/data_old/mcstas_lbco-si_up-to-108k.xys
+++ /dev/null
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diff --git a/tmp/data_old/powder_reduced_Si_2large_bank.xye b/tmp/data_old/powder_reduced_Si_2large_bank.xye
deleted file mode 100644
index 0405d0f8b..000000000
--- a/tmp/data_old/powder_reduced_Si_2large_bank.xye
+++ /dev/null
@@ -1,1002 +0,0 @@
-# DIFC = 61710.6408749326 [µ/Å] L = 157.66518803451007 [m] two_theta = 101.46547009972369 [deg]
-# tof [µs] Y [counts] E [counts]
-4.324681712515276740e+04 3.156069582779482546e-02 1.281676034277614423e-02
-4.334555415055265621e+04 3.140293622280913022e-01 8.076054002092056261e-02
-4.344429117595254502e+04 9.069843757868617518e-01 1.344347230540465232e-01
-4.354302820135244110e+04 1.089071965596993818e+00 1.272974218591994000e-01
-4.364176522675232991e+04 1.113899160623086804e+00 1.099585635561626390e-01
-4.374050225215222599e+04 5.176603717635882562e-01 6.376124213745815172e-02
-4.383923927755211480e+04 3.049272626289636356e-01 4.249700148257185006e-02
-4.393797630295201088e+04 1.108212123815144057e-01 3.092007349923053816e-02
-4.403671332835190697e+04 2.796544219598396872e-02 9.054688839219974736e-03
-4.413545035375179577e+04 2.961339119604477696e-03 2.277843670635437689e-03
-4.423418737915167731e+04 1.776419822428283724e-02 1.115040718253660149e-02
-4.433292440455157339e+04 8.165343345877568160e-02 5.522874035385907932e-02
-4.443166142995146947e+04 3.637641247119879906e-01 1.447709172264560473e-01
-4.453039845535136556e+04 1.266504534021000605e+00 3.089229635198502133e-01
-4.462913548075125436e+04 1.648223403937848053e+00 2.806330903380824804e-01
-4.472787250615114317e+04 2.066795043189222358e+00 2.750297644652802687e-01
-4.482660953155103925e+04 1.503474963051006474e+00 2.005881035225342279e-01
-4.492534655695092806e+04 5.745375124532989819e-01 9.288458574466311457e-02
-4.502408358235082414e+04 3.572426748544896835e-01 5.848994509358305255e-02
-4.512282060775071295e+04 1.129455036555140207e-01 3.165154406474092463e-02
-4.522155763315060176e+04 1.790773341277467762e-02 1.164266723720644957e-02
-4.532029465855049784e+04 5.467646639527113175e-03 3.833840801579768091e-03
-4.541903168395039393e+04 2.191228213326353730e-02 2.174392396944743386e-02
-4.551776870935028273e+04 9.868788351198850711e-20 9.868788349823568212e-20
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-4.571524276015006762e+04 6.483040250096503415e-12 6.483040250096502607e-12
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-4.640640193794931838e+04 2.619903497955587690e-02 1.758483021087248882e-02
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-4.660387598874909600e+04 4.560748492305141677e-01 8.347410001317263906e-02
-4.670261301414898480e+04 1.154179865647022352e+00 1.260627858568434956e-01
-4.680135003954888089e+04 1.290743710953081491e+00 1.167171796513912924e-01
-4.690008706494877697e+04 1.124394329411396276e+00 9.214131643018778905e-02
-4.699882409034866578e+04 7.890788371857461181e-01 6.441380556380858768e-02
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-5.055335700474477926e+04 3.516129883020304575e-02 1.939596206779119203e-02
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diff --git a/tmp/data_old/reduced_LBCO.xye b/tmp/data_old/reduced_LBCO.xye
deleted file mode 100644
index 44cfa33b8..000000000
--- a/tmp/data_old/reduced_LBCO.xye
+++ /dev/null
@@ -1,902 +0,0 @@
-# DIFC = 58742.43986364694 [µ/Å] L = 157.66265789680057 [m] two_theta = 94.94884670921479 [deg]
-# tof [µs] Y [counts] E [counts]
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diff --git a/tmp/data_old/reduced_Si.xye b/tmp/data_old/reduced_Si.xye
deleted file mode 100644
index a67bfe07a..000000000
--- a/tmp/data_old/reduced_Si.xye
+++ /dev/null
@@ -1,902 +0,0 @@
-# DIFC = 61445.893309194034 [µ/Å] L = 157.66268347144953 [m] two_theta = 100.86825208258315 [deg]
-# tof [µs] Y [counts] E [counts]
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diff --git a/tmp/data_old/wish_ncaf.xye b/tmp/data_old/wish_ncaf.xye
deleted file mode 100644
index 96afc4250..000000000
--- a/tmp/data_old/wish_ncaf.xye
+++ /dev/null
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diff --git a/tmp/data_old/wish_ncaf_2_9.xye b/tmp/data_old/wish_ncaf_2_9.xye
deleted file mode 100644
index fb786b7a0..000000000
--- a/tmp/data_old/wish_ncaf_2_9.xye
+++ /dev/null
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diff --git a/tmp/data_old/wish_ncaf_4_7.xye b/tmp/data_old/wish_ncaf_4_7.xye
deleted file mode 100644
index d0945fe1c..000000000
--- a/tmp/data_old/wish_ncaf_4_7.xye
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\ No newline at end of file
diff --git a/tmp/data_old/wish_ncaf_4_7.xys b/tmp/data_old/wish_ncaf_4_7.xys
deleted file mode 100644
index eb402d290..000000000
--- a/tmp/data_old/wish_ncaf_4_7.xys
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deleted file mode 100644
index ab88d66bf..000000000
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diff --git a/tmp/data_old/wish_ybcfo_5_6.xye b/tmp/data_old/wish_ybcfo_5_6.xye
deleted file mode 100644
index 482ccfeac..000000000
--- a/tmp/data_old/wish_ybcfo_5_6.xye
+++ /dev/null
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diff --git a/tmp/hep7c/data/HEP_7c_LaMe_riet.dat b/tmp/hep7c/data/HEP_7c_LaMe_riet.dat
deleted file mode 100755
index f6f707a91..000000000
--- a/tmp/hep7c/data/HEP_7c_LaMe_riet.dat
+++ /dev/null
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diff --git a/tmp/hep7c/data/hep7c_4.dat b/tmp/hep7c/data/hep7c_4.dat
deleted file mode 100755
index c576a7332..000000000
--- a/tmp/hep7c/data/hep7c_4.dat
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-1.5285311E+01 1.4170188E+01
-1.5295827E+01 7.3013401E+00
-1.5306343E+01 1.2101576E+01
-1.5316859E+01 6.5319180E+00
-1.5327375E+01 3.1248069E+00
-1.5337892E+01 3.6774037E+00
diff --git a/tmp/hep7c/hep7c_I.py b/tmp/hep7c/hep7c_I.py
deleted file mode 100644
index 246bf558e..000000000
--- a/tmp/hep7c/hep7c_I.py
+++ /dev/null
@@ -1,514 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: LaM7O3, Synchrotron
-#
-# In this example, LaM7O3 (M = Ti, Cr, Mn, Fe, Co, Ni, Cu) structure is
-# refined using synchrotron x-ray powder diffraction data. The example
-# includes defining the structure and experiment, setting free
-# parameters and constraints, performing Rietveld refinement, and
-# plotting results.
-
-# %% [markdown]
-# ## Import Library
-
-# %%
-import easydiffraction as ed
-
-# %% [markdown]
-# ## Step 1: Define Project
-
-# %% [markdown]
-# First, we need to create a project object. The project is the main
-# container for all structures, experiments, and analysis. It also
-# manages saving and loading of data, and provides methods for plotting
-# results. The project can be given a name and description for better
-# organization.
-
-# %%
-project = ed.Project(
- name='hep7c_I',
- description='LaM7O3 structure refinement using synchrotron data.',
-)
-
-# %% [markdown]
-# Save the project to a desired location. This is necessary before
-# running the fit, so that results can be saved to the project
-# directory. The `temporary=False` argument ensures that the project is
-# saved to a user defined location rather than a temporary directory.
-
-# %%
-project.save_as(f'{project.name}', temporary=False)
-
-# %% [markdown]
-# ## Step 2: Define Structure
-
-# %% [markdown]
-# Second, we need to create a structure in the project. The structure
-# will then be linked to the experiment in the next step. The structure
-# can be defined in code, or loaded from an external CIF file. In this
-# example, we define the structure in code.
-
-# %%
-project.structures.create(name='lam7o3')
-
-# %% [markdown]
-# Create an alias for the structure, to access its parameters in a more
-# convenient way.
-
-# %%
-structure = project.structures['lam7o3']
-
-# %% [markdown]
-# Set space group. In this example, the space group is Pnma (No. 62),
-# and the standard setting is used. The space group can be specified
-# using the Hermann-Mauguin notation.
-# If system code is not specified, the default setting is used.
-
-# %%
-structure.space_group.name_h_m = 'P n m a'
-structure.space_group.it_coordinate_system_code = 'abc'
-
-# %% [markdown]
-# Set unit cell parameters. In this example, the unit cell is
-# orthorhombic, and thus has three independent lengths (a, b, c) and all
-# angles are 90 degrees.
-
-# %%
-structure.cell.length_a = 5.488218
-structure.cell.length_b = 7.787738
-structure.cell.length_c = 5.524247
-
-# %% [markdown]
-# Add atom sites to the structure, with their parameters. In this
-# example, the structure contains 9 atom sites: La, Ti, Cr, Mn, Fe, Co,
-# Ni, Cu, O1, and O2. The parameters include fractional coordinates,
-# isotropic atomic displacement parameters (Biso), occupancy, and
-# Wyckoff letters. Some parameters (e.g. occupancy) are not specified
-# for all sites, and thus take default values.
-
-# %%
-structure.atom_sites.create(
- label='La',
- type_symbol='La',
- fract_x=0.48446,
- fract_y=0.25,
- fract_z=0.00021,
- wyckoff_letter='c',
- b_iso=1.30369,
-)
-structure.atom_sites.create(
- label='Ti',
- type_symbol='Ti',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Cr',
- type_symbol='Cr',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Mn',
- type_symbol='Mn',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Fe',
- type_symbol='Fe',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Co',
- type_symbol='Co',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Ni',
- type_symbol='Ni',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Cu',
- type_symbol='Cu',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='O1',
- type_symbol='O',
- fract_x=0.50628,
- fract_y=0.25,
- fract_z=0.54423,
- wyckoff_letter='c',
- b_iso=0.25033,
-)
-structure.atom_sites.create(
- label='O2',
- type_symbol='O',
- fract_x=0.21881,
- fract_y=0.05203,
- fract_z=0.25686,
- wyckoff_letter='d',
- b_iso=0.25033,
-)
-
-# %% [markdown]
-# Show the structure in CIF format.
-
-# %%
-structure.show_as_cif()
-
-# %% [markdown]
-# ## Step 3: Define Experiment
-
-# %% [markdown]
-# Third, we need to load the experimentally measured data from an
-# external file. The data file is plain text, with two columns: the
-# first column contains 2-theta values, and the second column contains
-# the corresponding intensity values.
-# If third column with standard uncertainties for the intensity values
-# is absent, it will be automatically generated as the square root of
-# the intensity values.
-
-# %%
-# data_path = ed.download_data(id=3, destination='data')
-data_path = 'data/hep7c_4.dat'
-
-# %% [markdown]
-# Add an experiment to the project, using the measured data from the
-# specified path. The radiation probe is set to 'xray' for this example.
-
-# %%
-project.experiments.add_from_data_path(
- name='pd_xray_1',
- data_path=data_path,
- radiation_probe='xray',
- sample_form='powder',
-)
-
-# %% [markdown]
-# Create an alias for the structure, to access its parameters in a more
-# convenient way.
-
-# %%
-experiment = project.experiments['pd_xray_1']
-
-# %% [markdown]
-# Show all the public attributes and methods of the experiment object,
-# which can be used to define the experiment and set parameters.
-
-# %%
-experiment.help()
-
-# %% [markdown]
-# Link the structure to the experiment and set its scale factor.
-
-# %%
-experiment.linked_phases.create(id='lam7o3', scale=0.39828e-05)
-
-# %% [markdown]
-# Show all the public attributes and methods of the linked_phases
-# category of the experiment object. The same help method can also be
-# used for other categories, defined below.
-
-# %%
-experiment.linked_phases.help()
-
-# %% [markdown]
-# Set instrumental parameters. In this example, the wavelength and
-# 2-theta offset are set.
-
-# %%
-experiment.instrument.setup_wavelength = 0.207109
-experiment.instrument.calib_twotheta_offset = 0.00164
-
-# %% [markdown]
-# Set peak shape parameters. In this example, a pseudo-Voigt profile is
-# used, with Gaussian and Lorentzian contributions to the peak
-# broadening.
-
-# %%
-experiment.peak.broad_gauss_u = 0.197204
-experiment.peak.broad_gauss_v = -0.034604
-experiment.peak.broad_gauss_w = 0.002123
-experiment.peak.broad_lorentz_x = 0.285201
-
-# %% [markdown]
-# Define background points. In this example, multiple points are defined
-# across the 2-theta range of the experiment, with their x and y values
-# taken from the measured data.
-# Some points are commented out and thus not used.
-
-# %%
-for x, y in [
- (2.0737, 608.8809),
- (2.2421, 678.6176),
- (2.3865, 752.2546),
- (2.5601, 861.4917),
- (2.6865, 934.2341),
- (2.8128, 995.3818),
- (2.9098, 997.7123),
- (2.9910, 943.8851),
- (3.1353, 885.0516),
- # (3.2323, 848.1264),
- (3.3654, 760.3870),
- (3.4827, 706.2471),
- # (3.5729, 690.3240),
- (3.7188, 640.4757),
- # (3.8496, 610.7817),
- # (3.9917, 571.7743),
- (4.0910, 598.2051),
- # (4.1925, 467.5903),
- (4.5444, 498.1868),
- # (4.6797, 499.2691),
- # (4.7789, 485.5768),
- (4.9654, 469.5414),
- # (5.1752, 437.5768),
- (5.4616, 455.5295),
- # (5.6263, 451.5172),
- # (5.8135, 452.1605),
- # (5.9353, 460.1805),
- # (6.0210, 370.4761),
- # (6.2489, 424.1192),
- # (6.3872, 438.6293),
- # (6.4368, 453.2097),
- (6.5609, 446.7849),
- # (6.7459, 446.0796),
- # (6.9511, 445.5063),
- # (7.1316, 450.2400),
- (7.2887, 427.1046),
- # (7.7353, 476.8405),
- # (7.8707, 472.0285),
- # (8.0895, 475.8980),
- # (8.3850, 474.2686),
- (8.5181, 476.3667),
- # (8.8970, 481.0705),
- (9.0030, 464.8356),
- (9.4015, 479.2689),
- (9.9090, 486.0254),
- # (10.0038, 461.4817),
- # (10.3804, 441.1648),
- (10.5113, 424.9026),
- (10.9030, 383.8461),
- (11.3384, 382.8329),
- (11.7083, 398.6385),
- (11.8842, 385.8449),
- # (12.1496, 387.6461),
- (12.5195, 380.2116),
- (12.8714, 372.2346),
- # (13.2256, 369.5088),
- (13.6226, 352.0260),
- (13.9293, 351.0161),
- # (14.2564, 340.2247),
- (14.5992, 342.4929),
- (14.9647, 296.1931),
-]:
- experiment.background.create(
- id=str(x).replace('.', '_'),
- x=x,
- y=y,
- )
-
-# %% [markdown]
-# Set excluded regions. In this example, the region from 0 to 2 degrees
-# and the region from 14.97 to 180 degrees are excluded from the fit.
-
-# %%
-experiment.excluded_regions.create(id='1', start=0, end=2)
-experiment.excluded_regions.create(id='2', start=14.97, end=180)
-
-# %% [markdown]
-# Show the experiment in CIF format.
-
-# %%
-experiment.show_as_cif()
-
-# %% [markdown]
-# ## Step 4: Set free parameters
-#
-# Now, set free parameters for the structure. In this example,
-# cell parameters, the fractional coordinates of atoms, as well as
-# isotropic atomic displacement parameters (Biso) are set free.
-
-# %%
-structure.cell.length_a.free = True
-structure.cell.length_b.free = True
-structure.cell.length_c.free = True
-
-structure.atom_sites['La'].fract_x.free = True
-structure.atom_sites['La'].fract_z.free = True
-structure.atom_sites['O1'].fract_x.free = True
-structure.atom_sites['O1'].fract_z.free = True
-structure.atom_sites['O2'].fract_x.free = True
-structure.atom_sites['O2'].fract_y.free = True
-structure.atom_sites['O2'].fract_z.free = True
-
-structure.atom_sites['La'].b_iso.free = True
-structure.atom_sites['Ti'].b_iso.free = True
-structure.atom_sites['O1'].b_iso.free = True
-
-# %% [markdown]
-# Now, set free parameters for the experiment. In this example, the
-# scale factor, instrumental calibration parameter, peak shape
-# parameters, and background points are set free.
-
-# %%
-experiment.linked_phases['lam7o3'].scale.free = True
-
-experiment.instrument.calib_twotheta_offset.free = True
-
-experiment.peak.broad_lorentz_x.free = True
-
-for point in experiment.background:
- point.y.free = True
-
-
-# %% [markdown]
-# Show all free parameters in the experiment.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# ## Step 5: Define constraints
-#
-# Create aliases for those parameters that we want to reference in
-# constraint expressions. In this example, we want to constrain the Biso
-# values of all M sites to be the same, and the Biso values of the two O
-# sites to be the same.
-
-# %%
-# M sites: Ti, Cr, Mn, Fe, Co, Ni, Cu
-project.analysis.aliases.create(
- label='biso_Ti',
- param=structure.atom_sites['Ti'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Cr',
- param=structure.atom_sites['Cr'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Mn',
- param=structure.atom_sites['Mn'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Fe',
- param=structure.atom_sites['Fe'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Co',
- param=structure.atom_sites['Co'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Ni',
- param=structure.atom_sites['Ni'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Cu',
- param=structure.atom_sites['Cu'].b_iso,
-)
-
-# O sites: O1, O2
-project.analysis.aliases.create(
- label='biso_O1',
- param=structure.atom_sites['O1'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_O2',
- param=structure.atom_sites['O2'].b_iso,
-)
-
-# %% [markdown]
-# Set constraints using the aliases. In this example, all M sites are
-# constrained to have the same Biso, and the two O sites are constrained
-# to have the same Biso.
-
-# %%
-project.analysis.constraints.create(expression='biso_Cr = biso_Ti')
-project.analysis.constraints.create(expression='biso_Mn = biso_Ti')
-project.analysis.constraints.create(expression='biso_Fe = biso_Ti')
-project.analysis.constraints.create(expression='biso_Co = biso_Ti')
-project.analysis.constraints.create(expression='biso_Ni = biso_Ti')
-project.analysis.constraints.create(expression='biso_Cu = biso_Ti')
-project.analysis.constraints.create(expression='biso_O2 = biso_O1')
-
-# %% [markdown]
-# Show defined constraints.
-
-# %%
-project.analysis.display.constraints()
-
-# %% [markdown]
-# ## Step 6: Perform Analysis
-
-# %% [markdown]
-# Before performing the fit, we can plot the measured data and compare
-# it with the calculated pattern using the initial parameters. This can
-# be helpful to check if the initial parameters are reasonable and to
-# identify any issues with the data or the model before running the fit.
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_1')
-
-# %% [markdown]
-# Rietveld refinement is performed by calling the `fit()` method of the
-# `analysis` object of the project.
-
-# %%
-project.analysis.fit()
-
-# %% [markdown]
-# Show results of the fit.
-
-# %%
-project.analysis.display.fit_results()
-
-# %% [markdown]
-# Plot measured vs calculated data for the experiment, including the residual.
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_1', show_residual=True)
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_1', x_min=6.00, x_max=6.25)
-
-# %%
-experiment.instrument.help()
-
-# %% [markdown]
-# ## Step 7: Show Project Summary
-
-# %%
-project.summary.show_report()
diff --git a/tmp/hep7c/hep7c_I/analysis/analysis.cif b/tmp/hep7c/hep7c_I/analysis/analysis.cif
deleted file mode 100644
index ee5dd9b3f..000000000
--- a/tmp/hep7c/hep7c_I/analysis/analysis.cif
+++ /dev/null
@@ -1,25 +0,0 @@
-_analysis.fitting_engine lmfit
-_analysis.fit_mode single
-
-loop_
-_alias.label
-_alias.param_unique_name
- biso_Ti lam7o3.atom_site.Ti.b_iso
- biso_Cr lam7o3.atom_site.Cr.b_iso
- biso_Mn lam7o3.atom_site.Mn.b_iso
- biso_Fe lam7o3.atom_site.Fe.b_iso
- biso_Co lam7o3.atom_site.Co.b_iso
- biso_Ni lam7o3.atom_site.Ni.b_iso
- biso_Cu lam7o3.atom_site.Cu.b_iso
- biso_O1 lam7o3.atom_site.O1.b_iso
- biso_O2 lam7o3.atom_site.O2.b_iso
-
-loop_
-_constraint.expression
-"biso_Cr = biso_Ti"
-"biso_Mn = biso_Ti"
-"biso_Fe = biso_Ti"
-"biso_Co = biso_Ti"
-"biso_Ni = biso_Ti"
-"biso_Cu = biso_Ti"
-"biso_O2 = biso_O1"
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_I/experiments/pd_xray_1.cif b/tmp/hep7c/hep7c_I/experiments/pd_xray_1.cif
deleted file mode 100644
index 154adce31..000000000
--- a/tmp/hep7c/hep7c_I/experiments/pd_xray_1.cif
+++ /dev/null
@@ -1,1540 +0,0 @@
-data_pd_xray_1
-
-_expt_type.sample_form powder
-_expt_type.beam_mode "constant wavelength"
-_expt_type.radiation_probe xray
-_expt_type.scattering_type bragg
-
-_diffrn.ambient_temperature ?
-_diffrn.ambient_pressure ?
-_diffrn.ambient_magnetic_field ?
-_diffrn.ambient_electric_field ?
-
-_peak.broad_gauss_u 0.19720400
-_peak.broad_gauss_v -0.03460400
-_peak.broad_gauss_w 0.00212300
-_peak.broad_lorentz_x 0.18014508(186518)
-_peak.broad_lorentz_y 0.00000000
-_peak.profile_type pseudo-voigt
-
-_instr.wavelength 0.20710900
-_instr.2theta_offset -0.00061432(9892)
-
-loop_
-_pd_phase_block.id
-_pd_phase_block.scale
- lam7o3 0.00000368(1)
-
-loop_
-_excluded_region.id
-_excluded_region.start
-_excluded_region.end
- 1 0.00000000 2.00000000
- 2 14.97000000 180.00000000
-
-loop_
-_pd_proc.2theta_scan
-_pd_data.point_id
-_pd_proc.d_spacing
-_pd_meas.intensity_total
-_pd_meas.intensity_total_su
-_pd_calc.intensity_total
-_pd_calc.intensity_bkg
-_pd_data.refinement_status
- 0.00530000 1 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.01580000 2 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.02630000 3 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.03680000 4 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.04730000 5 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.05780000 6 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.06840000 7 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.07890000 8 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.08940000 9 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.09990000 10 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.11040000 11 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.12090000 12 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.13150000 13 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.14200000 14 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.15250000 15 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.16300000 16 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.17350000 17 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.18400000 18 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.19450000 19 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.20510000 20 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.21560000 21 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.22610000 22 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.23660000 23 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.24710000 24 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.25760000 25 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.26820000 26 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.27870000 27 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.28920000 28 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.29970000 29 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.31020000 30 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.32070000 31 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.33130000 32 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.34180000 33 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.35230000 34 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.36280000 35 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.37330000 36 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.38380000 37 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.39440000 38 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.40490000 39 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.41540000 40 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.42590000 41 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.43640000 42 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.44690000 43 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.45750000 44 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.46800000 45 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.47850000 46 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
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- 14.27580000 1358 0.83338392 318.09570000 17.83523759 314.88435208 302.61610145 incl
- 14.28630000 1359 0.83277458 318.00497000 17.83269385 315.46146544 302.41015358 incl
- 14.29680000 1360 0.83216614 318.48618000 17.84618110 316.62569519 302.20420570 incl
- 14.30730000 1361 0.83155859 319.79108000 17.88270338 318.53372040 301.99825783 incl
- 14.31780000 1362 0.83095194 322.02957000 17.94518236 321.47681456 301.79230995 incl
- 14.32830000 1363 0.83034618 326.87906000 18.07979701 326.25909734 301.58636208 incl
- 14.33890000 1364 0.82973555 332.66281000 18.23904630 335.29265043 301.37845279 incl
- 14.34940000 1365 0.82913158 349.91882000 18.70611718 354.05068080 301.17250492 incl
- 14.35990000 1366 0.82852849 383.70734000 19.58844915 392.44036556 300.96655704 incl
- 14.37040000 1367 0.82792628 454.17630000 21.31141244 459.75094721 300.76060917 incl
- 14.38090000 1368 0.82732495 553.23358000 23.52091792 548.53816152 300.55466129 incl
- 14.39140000 1369 0.82672451 637.50946000 25.24894968 621.37203448 300.34871342 incl
- 14.40190000 1370 0.82612494 642.29260000 25.34349226 633.95932986 300.14276554 incl
- 14.41250000 1371 0.82552055 582.12537000 24.12727440 586.81556749 299.93485626 incl
- 14.42300000 1372 0.82492274 531.72144000 23.05908584 551.49418788 299.72890838 incl
- 14.43350000 1373 0.82432581 521.76654000 22.84220961 552.62243184 299.52296051 incl
- 14.44400000 1374 0.82372974 507.07092000 22.51823528 545.85272746 299.31701263 incl
- 14.45450000 1375 0.82313454 465.51117000 21.57570787 497.02850609 299.11106476 incl
- 14.46500000 1376 0.82254021 423.73019000 20.58470767 441.97576268 298.90511688 incl
- 14.47560000 1377 0.82194110 405.46689000 20.13620843 411.77910226 298.69720760 incl
- 14.48610000 1378 0.82134850 407.94626000 20.19767957 412.90993478 298.49125972 incl
- 14.49660000 1379 0.82075677 424.06036000 20.59272590 432.36596158 298.28531185 incl
- 14.50710000 1380 0.82016589 437.75235000 20.92253211 447.61762357 298.07936397 incl
- 14.51760000 1381 0.81957587 430.77914000 20.75521958 444.68085639 297.87341610 incl
- 14.52810000 1382 0.81898670 403.31552000 20.08271695 415.47347970 297.66746822 incl
- 14.53870000 1383 0.81839279 368.75452000 19.20298206 375.76540156 297.45955894 incl
- 14.54920000 1384 0.81780534 343.32471000 18.52902345 345.50977799 297.25361107 incl
- 14.55970000 1385 0.81721874 327.10944000 18.08616709 327.58228086 297.04766319 incl
- 14.57020000 1386 0.81663299 319.53162000 17.87544741 318.50387470 296.84171532 incl
- 14.58070000 1387 0.81604808 315.86334000 17.77254456 314.30488677 296.63576744 incl
- 14.59120000 1388 0.81546401 314.45776000 17.73295689 312.27175474 296.42981957 incl
- 14.60180000 1389 0.81487524 312.15912000 17.66802536 310.59331109 296.10746861 incl
- 14.61230000 1390 0.81429287 311.20755000 17.64107565 308.60941695 295.43935246 incl
- 14.62280000 1391 0.81371133 311.06165000 17.63693993 307.06934374 294.77123630 incl
- 14.63330000 1392 0.81313064 310.79724000 17.62944242 306.06908838 294.10312015 incl
- 14.64380000 1393 0.81255077 311.04611000 17.63649937 305.52876972 293.43500399 incl
- 14.65430000 1394 0.81197174 310.99927000 17.63517139 305.69176378 292.76688784 incl
- 14.66490000 1395 0.81138804 311.33090000 17.64457140 306.01893069 292.09240867 incl
- 14.67540000 1396 0.81081068 310.66135000 17.62558793 305.17042783 291.42429252 incl
- 14.68590000 1397 0.81023415 307.19434000 17.52696038 302.78162416 290.75617637 incl
- 14.69640000 1398 0.80965844 304.59930000 17.45277342 299.89768909 290.08806021 incl
- 14.70690000 1399 0.80908356 302.45926000 17.39135590 297.58939862 289.41994406 incl
- 14.71740000 1400 0.80850950 302.01599000 17.37860725 296.07433038 288.75182790 incl
- 14.72800000 1401 0.80793081 302.53690000 17.39358790 295.15634666 288.07734874 incl
- 14.73850000 1402 0.80735840 303.00964000 17.40717209 294.65419417 287.40923258 incl
- 14.74900000 1403 0.80678680 302.05042000 17.37959781 294.52812600 286.74111643 incl
- 14.75950000 1404 0.80621602 303.14883000 17.41116969 295.02583860 286.07300027 incl
- 14.77000000 1405 0.80564606 304.41299000 17.44743506 296.84599880 285.40488412 incl
- 14.78050000 1406 0.80507690 307.86166000 17.54598701 301.20087628 284.73676796 incl
- 14.79100000 1407 0.80450856 321.59018000 17.93293562 309.33378380 284.06865181 incl
- 14.80160000 1408 0.80393563 334.92072000 18.30083933 321.24085302 283.39417264 incl
- 14.81210000 1409 0.80336891 336.37265000 18.34046483 333.05925965 282.72605649 incl
- 14.82260000 1410 0.80280299 341.99023000 18.49297786 341.71707997 282.05794033 incl
- 14.83310000 1411 0.80223788 344.39758000 18.55795193 345.16953187 281.38982418 incl
- 14.84360000 1412 0.80167357 333.65591000 18.26625057 336.08109071 280.72170803 incl
- 14.85410000 1413 0.80111006 318.77936000 17.85439330 319.08656500 280.05359187 incl
- 14.86470000 1414 0.80054200 302.90308000 17.40411101 304.40615170 279.37911271 incl
- 14.87520000 1415 0.79998009 297.05957000 17.23541615 295.44130661 278.71099655 incl
- 14.88570000 1416 0.79941898 290.85291000 17.05441028 290.86315069 278.04288040 incl
- 14.89620000 1417 0.79885866 291.15973000 17.06340324 288.65387421 277.37476424 incl
- 14.90670000 1418 0.79829913 286.57437000 16.92850761 287.54103592 276.70664809 incl
- 14.91720000 1419 0.79774039 286.41400000 16.92377027 287.01288320 276.03853193 incl
- 14.92780000 1420 0.79717714 284.83041000 16.87691945 286.89315074 275.36405277 incl
- 14.93830000 1421 0.79661998 282.84445000 16.81797996 287.19628303 274.69593661 incl
- 14.94880000 1422 0.79606361 279.68326000 16.72373343 288.04623460 274.02782046 incl
- 14.95930000 1423 0.79550803 280.14468000 16.73752311 289.68407996 273.35970430 incl
- 14.96980000 1424 0.79495322 277.00665000 16.64351676 293.03539290 273.01610171 incl
- 14.98030000 1425 0.00000000 277.46881000 16.65739505 0.00000000 0.00000000 excl
- 14.99090000 1426 0.00000000 280.31802000 16.74270050 0.00000000 0.00000000 excl
- 15.00140000 1427 0.00000000 291.99634000 17.08790040 0.00000000 0.00000000 excl
- 15.01190000 1428 0.00000000 321.41190000 17.92796419 0.00000000 0.00000000 excl
- 15.02240000 1429 0.00000000 367.34137000 19.16615167 0.00000000 0.00000000 excl
- 15.03290000 1430 0.00000000 401.60834000 20.04016816 0.00000000 0.00000000 excl
- 15.04340000 1431 0.00000000 391.67780000 19.79085142 0.00000000 0.00000000 excl
- 15.05400000 1432 0.00000000 386.02759000 19.64758484 0.00000000 0.00000000 excl
- 15.06450000 1433 0.00000000 372.56464000 19.30193358 0.00000000 0.00000000 excl
- 15.07500000 1434 0.00000000 376.13144000 19.39410838 0.00000000 0.00000000 excl
- 15.08550000 1435 0.00000000 347.66998000 18.64591054 0.00000000 0.00000000 excl
- 15.09600000 1436 0.00000000 313.30493000 17.70042175 0.00000000 0.00000000 excl
- 15.10650000 1437 0.00000000 270.00867000 16.43194054 0.00000000 0.00000000 excl
- 15.11710000 1438 0.00000000 247.33752000 15.72696792 0.00000000 0.00000000 excl
- 15.12760000 1439 0.00000000 229.09769000 15.13597337 0.00000000 0.00000000 excl
- 15.13810000 1440 0.00000000 220.73720000 14.85722720 0.00000000 0.00000000 excl
- 15.14860000 1441 0.00000000 211.13141000 14.53036166 0.00000000 0.00000000 excl
- 15.15910000 1442 0.00000000 204.55630000 14.30231799 0.00000000 0.00000000 excl
- 15.16960000 1443 0.00000000 196.54982000 14.01962268 0.00000000 0.00000000 excl
- 15.18010000 1444 0.00000000 181.88564000 13.48649843 0.00000000 0.00000000 excl
- 15.19070000 1445 0.00000000 169.74843000 13.02875397 0.00000000 0.00000000 excl
- 15.20120000 1446 0.00000000 154.33165000 12.42302902 0.00000000 0.00000000 excl
- 15.21170000 1447 0.00000000 136.17961000 11.66960196 0.00000000 0.00000000 excl
- 15.22220000 1448 0.00000000 113.62006000 10.65927108 0.00000000 0.00000000 excl
- 15.23270000 1449 0.00000000 87.70672600 9.36518692 0.00000000 0.00000000 excl
- 15.24320000 1450 0.00000000 65.52482600 8.09474064 0.00000000 0.00000000 excl
- 15.25380000 1451 0.00000000 43.70237700 6.61077734 0.00000000 0.00000000 excl
- 15.26430000 1452 0.00000000 31.14577700 5.58084017 0.00000000 0.00000000 excl
- 15.27480000 1453 0.00000000 20.16681300 4.49074749 0.00000000 0.00000000 excl
- 15.28530000 1454 0.00000000 14.17018800 3.76433102 0.00000000 0.00000000 excl
- 15.29580000 1455 0.00000000 7.30134010 2.70209920 0.00000000 0.00000000 excl
- 15.30630000 1456 0.00000000 12.10157600 3.47873195 0.00000000 0.00000000 excl
- 15.31690000 1457 0.00000000 6.53191800 2.55576173 0.00000000 0.00000000 excl
- 15.32740000 1458 0.00000000 3.12480690 1.76771234 0.00000000 0.00000000 excl
- 15.33790000 1459 0.00000000 3.67740370 1.91765578 0.00000000 0.00000000 excl
-
-loop_
-_pd_background.id
-_pd_background.line_segment_X
-_pd_background.line_segment_intensity
- 2_0737 2.07370000 597.84784103(4.85889196)
- 2_2421 2.24210000 665.12097983(5.89607674)
- 2_3865 2.38650000 738.70967829(6.28319601)
- 2_5601 2.56010000 851.53883484(6.86571360)
- 2_6865 2.68650000 934.95631495(7.83720180)
- 2_8128 2.81280000 977.83959221(8.52518352)
- 2_9098 2.90980000 991.36363905(9.48703119)
- 2_991 2.99100000 930.03290699(8.93497342)
- 3_1353 3.13530000 875.90999022(6.69723875)
- 3_3654 3.36540000 756.41267671(6.32541074)
- 3_4827 3.48270000 696.65777846(5.77158564)
- 3_7188 3.71880000 617.93761855(4.16647838)
- 4_091 4.09100000 541.39967678(3.65183805)
- 4_5444 4.54440000 485.46116073(3.56481630)
- 4_9654 4.96540000 444.96394932(2.99290400)
- 5_4616 5.46160000 423.40009070(2.34852733)
- 6_5609 6.56090000 415.23008038(2.17340475)
- 7_2887 7.28870000 412.51716870(2.22969369)
- 8_5181 8.51810000 447.37332350(2.26588929)
- 9_003 9.00300000 434.75408730(3.10879116)
- 9_4015 9.40150000 441.51814301(3.02260713)
- 9_909 9.90900000 444.98549762(2.98724981)
- 10_5113 10.51130000 388.30623542(2.84447253)
- 10_903 10.90300000 344.42790141(2.94365590)
- 11_3384 11.33840000 343.32877006(3.14911473)
- 11_7083 11.70830000 349.58540533(3.56556299)
- 11_8842 11.88420000 349.77108391(2.85464434)
- 12_5195 12.51950000 343.14099539(2.69947448)
- 12_8714 12.87140000 332.55727496(2.70100357)
- 13_6226 13.62260000 314.50347598(2.60746619)
- 13_9293 13.92930000 309.41238133(2.61384783)
- 14_5992 14.59920000 296.27290690(2.55663670)
- 14_9647 14.96470000 273.01610171(3.49287372)
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_I/project.cif b/tmp/hep7c/hep7c_I/project.cif
deleted file mode 100644
index b1b5f6306..000000000
--- a/tmp/hep7c/hep7c_I/project.cif
+++ /dev/null
@@ -1,5 +0,0 @@
-_project.id hep7c_I
-_project.title 'Untitled Project'
-_project.description 'LaM7O3 structure refinement using synchrotron data.'
-_project.created '08 Apr 2026 12:57:29'
-_project.last_modified '08 Apr 2026 12:57:29'
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_I/structures/lam7o3.cif b/tmp/hep7c/hep7c_I/structures/lam7o3.cif
deleted file mode 100644
index b9244b092..000000000
--- a/tmp/hep7c/hep7c_I/structures/lam7o3.cif
+++ /dev/null
@@ -1,32 +0,0 @@
-data_lam7o3
-
-_cell.length_a 5.46244976(15012)
-_cell.length_b 7.73193479(21592)
-_cell.length_c 5.49077209(14524)
-_cell.angle_alpha 90.00000000
-_cell.angle_beta 90.00000000
-_cell.angle_gamma 90.00000000
-
-_space_group.name_H-M_alt "P n m a"
-_space_group.IT_coordinate_system_code abc
-
-loop_
-_atom_site.label
-_atom_site.type_symbol
-_atom_site.fract_x
-_atom_site.fract_y
-_atom_site.fract_z
-_atom_site.Wyckoff_letter
-_atom_site.occupancy
-_atom_site.B_iso_or_equiv
-_atom_site.adp_type
- La La 0.47687584(13032) 0.25000000 0.00390614(50016) c 1.00000000 0.66425135(1504726) Biso
- Ti Ti 0.00000000 0.00000000 0.00000000 a 0.14286000 0.35782173(2127177) Biso
- Cr Cr 0.00000000 0.00000000 0.00000000 a 0.14286000 0.35782173 Biso
- Mn Mn 0.00000000 0.00000000 0.00000000 a 0.14286000 0.35782173 Biso
- Fe Fe 0.00000000 0.00000000 0.00000000 a 0.14286000 0.35782173 Biso
- Co Co 0.00000000 0.00000000 0.00000000 a 0.14286000 0.35782173 Biso
- Ni Ni 0.00000000 0.00000000 0.00000000 a 0.14286000 0.35782173 Biso
- Cu Cu 0.00000000 0.00000000 0.00000000 a 0.14286000 0.35782173 Biso
- O1 O 0.50877795(168659) 0.25000000 0.57892669(250643) c 1.00000000 0.34005008(11051446) Biso
- O2 O 0.22146928(229776) 0.03248427(141670) 0.27164018(230048) d 1.00000000 0.34005008 Biso
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_I/summary.cif b/tmp/hep7c/hep7c_I/summary.cif
deleted file mode 100644
index ccc4df039..000000000
--- a/tmp/hep7c/hep7c_I/summary.cif
+++ /dev/null
@@ -1 +0,0 @@
-To be added...
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_II.py b/tmp/hep7c/hep7c_II.py
deleted file mode 100644
index 214f444fe..000000000
--- a/tmp/hep7c/hep7c_II.py
+++ /dev/null
@@ -1,534 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: LaM7O3, Synchrotron
-#
-# In this example, LaM7O3 (M = Ti, Cr, Mn, Fe, Co, Ni, Cu) structure is
-# refined using synchrotron x-ray powder diffraction data. The example
-# includes defining the structure and experiment, setting free
-# parameters and constraints, performing Rietveld refinement, and
-# plotting results.
-
-# %% [markdown]
-# ## Import Library
-
-# %%
-import easydiffraction as ed
-
-# %% [markdown]
-# ## Step 1: Define Project
-
-# %% [markdown]
-# First, we need to create a project object. The project is the main
-# container for all structures, experiments, and analysis. It also
-# manages saving and loading of data, and provides methods for plotting
-# results. The project can be given a name and description for better
-# organization.
-
-# %%
-project = ed.Project(
- name='hep7c_II',
- description='LaM7O3 structure refinement using synchrotron data.',
-)
-
-# %% [markdown]
-# Save the project to a desired location. This is necessary before
-# running the fit, so that results can be saved to the project
-# directory. The `temporary=False` argument ensures that the project is
-# saved to a user defined location rather than a temporary directory.
-
-# %%
-project.save_as(f'{project.name}', temporary=False)
-
-# %% [markdown]
-# ## Step 2: Define Structure
-
-# %% [markdown]
-# Second, we need to create a structure in the project. The structure
-# will then be linked to the experiment in the next step. The structure
-# can be defined in code, or loaded from an external CIF file. In this
-# example, we define the structure in code.
-
-# %%
-project.structures.create(name='lam7o3')
-
-# %% [markdown]
-# Create an alias for the structure, to access its parameters in a more
-# convenient way.
-
-# %%
-structure = project.structures['lam7o3']
-
-# %% [markdown]
-# Set space group. In this example, the space group is Pnma (No. 62),
-# and the standard setting is used. The space group can be specified
-# using the Hermann-Mauguin notation.
-# If system code is not specified, the default setting is used.
-
-# %%
-structure.space_group.name_h_m = 'P n m a'
-structure.space_group.it_coordinate_system_code = 'abc'
-
-# %% [markdown]
-# Set unit cell parameters. In this example, the unit cell is
-# orthorhombic, and thus has three independent lengths (a, b, c) and all
-# angles are 90 degrees.
-
-# %%
-structure.cell.length_a = 5.497532
-structure.cell.length_b = 7.781902
-structure.cell.length_c = 5.525117
-
-# %% [markdown]
-# Add atom sites to the structure, with their parameters. In this
-# example, the structure contains 9 atom sites: La, Ti, Cr, Mn, Fe, Co,
-# Ni, Cu, O1, and O2. The parameters include fractional coordinates,
-# isotropic atomic displacement parameters (Biso), occupancy, and
-# Wyckoff letters. Some parameters (e.g. occupancy) are not specified
-# for all sites, and thus take default values.
-
-# %%
-structure.atom_sites.create(
- label='La',
- type_symbol='La',
- fract_x=0.48446,
- fract_y=0.25,
- fract_z=0.00021,
- wyckoff_letter='c',
- b_iso=1.30369,
-)
-structure.atom_sites.create(
- label='Ti',
- type_symbol='Ti',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Cr',
- type_symbol='Cr',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Mn',
- type_symbol='Mn',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Fe',
- type_symbol='Fe',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Co',
- type_symbol='Co',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Ni',
- type_symbol='Ni',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='Cu',
- type_symbol='Cu',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=1.10930,
- occupancy=0.14286,
-)
-structure.atom_sites.create(
- label='O1',
- type_symbol='O',
- fract_x=0.50628,
- fract_y=0.25,
- fract_z=0.54423,
- wyckoff_letter='c',
- b_iso=0.25033,
-)
-structure.atom_sites.create(
- label='O2',
- type_symbol='O',
- fract_x=0.21881,
- fract_y=0.05203,
- fract_z=0.25686,
- wyckoff_letter='d',
- b_iso=0.25033,
-)
-
-# %% [markdown]
-# Show the structure in CIF format.
-
-# %%
-structure.show_as_cif()
-
-# %% [markdown]
-# ## Step 3: Define Experiment
-
-# %% [markdown]
-# Third, we need to load the experimentally measured data from an
-# external file. The data file is plain text, with two columns: the
-# first column contains 2-theta values, and the second column contains
-# the corresponding intensity values.
-# If third column with standard uncertainties for the intensity values
-# is absent, it will be automatically generated as the square root of
-# the intensity values.
-
-# %%
-# data_path = ed.download_data(id=3, destination='data')
-data_path = 'data/HEP_7c_LaMe_riet.dat'
-
-# %% [markdown]
-# Add an experiment to the project, using the measured data from the
-# specified path. The radiation probe is set to 'xray' for this example.
-
-# %%
-project.experiments.add_from_data_path(
- name='pd_xray_2',
- data_path=data_path,
- radiation_probe='xray',
- sample_form='powder',
-)
-
-# %% [markdown]
-# Create an alias for the structure, to access its parameters in a more
-# convenient way.
-
-# %%
-experiment = project.experiments['pd_xray_2']
-
-# %% [markdown]
-# Show all the public attributes and methods of the experiment object,
-# which can be used to define the experiment and set parameters.
-
-# %%
-experiment.help()
-
-# %% [markdown]
-# Link the structure to the experiment and set its scale factor.
-
-# %%
-experiment.linked_phases.create(id='lam7o3', scale=0.35960e-02)
-
-# %% [markdown]
-# Show all the public attributes and methods of the linked_phases
-# category of the experiment object. The same help method can also be
-# used for other categories, defined below.
-
-# %%
-experiment.linked_phases.help()
-
-# %% [markdown]
-# Set instrumental parameters. In this example, the wavelength and
-# 2-theta offset are set.
-
-# %%
-experiment.instrument.setup_wavelength = 1.54056
-experiment.instrument.calib_twotheta_offset = 0.048
-
-# %% [markdown]
-# Set peak shape parameters. In this example, a pseudo-Voigt profile is
-# used, with Gaussian and Lorentzian contributions to the peak
-# broadening.
-
-# %%
-experiment.help()
-
-# %%
-experiment.show_current_peak_profile_type()
-
-# %%
-experiment.show_supported_peak_profile_types()
-
-# %%
-experiment.peak.help()
-
-# %%
-experiment.peak_profile_type = 'split pseudo-voigt'
-
-# %%
-experiment.peak.help()
-
-# %%
-experiment.peak.broad_gauss_u = 0.009618201
-experiment.peak.broad_gauss_v = -0.012946068
-experiment.peak.broad_gauss_w = 0.0058880704
-experiment.peak.broad_lorentz_x = 0.020095311
-experiment.peak.broad_lorentz_y = 0.0032597019
-
-experiment.peak.asym_empir_1 = 0.0
-experiment.peak.asym_empir_2 = 0.0
-experiment.peak.asym_empir_3 = 0.0
-experiment.peak.asym_empir_4 = 0.0
-
-# %%
-experiment.peak.help()
-
-# %% [markdown]
-# Define background points. In this example, multiple points are defined
-# across the 2-theta range of the experiment, with their x and y values
-# taken from the measured data.
-# Some points are commented out and thus not used.
-
-# %%
-for x, y in [
- (10.1697, 15191.8789),
- (11.0891, 14639.7656),
- (11.8670, 13974.3184),
- (12.8100, 12506.7393),
- (13.6351, 10947.9717),
- (14.7430, 8589.5996),
- (16.0160, 6800.0322),
- (17.0533, 5837.3257),
- (18.5620, 4922.7090),
- (20.4715, 4156.3442),
- (22.4281, 3339.8083),
- (23.3710, 3090.7004),
- (24.9741, 2824.6865),
- (26.6007, 2480.6602),
- (29.4295, 2072.3389),
- (31.5012, 1613.6263),
- (33.8586, 1398.0791),
- (36.8053, 1324.0001),
- (38.8798, 1163.8712),
- (41.2371, 1090.6232),
- (42.7459, 1031.0789),
- (45.6921, 942.9998),
- (47.6629, 944.0351),
- (49.1150, 858.3295),
- (50.4635, 886.5879),
- (51.8897, 835.0275),
- (53.4456, 843.0234),
- (55.0273, 773.7563),
- (56.7907, 836.8652),
- (60.0495, 805.0693),
- (61.5111, 780.1295),
- (62.9962, 775.5878),
- (65.5658, 733.4941),
- (67.1924, 785.8816),
- (68.9840, 785.5795),
- (71.0113, 725.6704),
- (75.7704, 752.8492),
- (79.7779, 774.0583),
- (81.1924, 728.9919),
- (82.6775, 762.2854),
- (85.1056, 753.4788),
- (88.5002, 760.7822),
- (91.7586, 734.2062),
- (93.8850, 824.3625),
- (98.1377, 791.0035),
- (99.8232, 760.6655),
- (103.4795, 787.4377),
- (107.2654, 798.0887),
- (109.9057, 746.7008),
-]:
- experiment.background.create(
- id=str(x).replace('.', '_'),
- x=x,
- y=y,
- )
-
-# %% [markdown]
-# Set excluded regions. In this example, the region from 0 to 2 degrees
-# and the region from 14.97 to 180 degrees are excluded from the fit.
-
-# %%
-experiment.excluded_regions.create(id='1', start=0, end=10)
-experiment.excluded_regions.create(id='2', start=110, end=180)
-
-# %% [markdown]
-# Show the experiment in CIF format.
-
-# %%
-experiment.show_as_cif()
-
-# %% [markdown]
-# ## Step 4: Set free parameters
-#
-# Now, set free parameters for the structure. In this example,
-# cell parameters, the fractional coordinates of atoms, as well as
-# isotropic atomic displacement parameters (Biso) are set free.
-
-# %%
-structure.cell.length_a.free = True
-structure.cell.length_b.free = True
-structure.cell.length_c.free = True
-
-structure.atom_sites['La'].fract_x.free = True
-structure.atom_sites['La'].fract_z.free = True
-structure.atom_sites['O1'].fract_x.free = True
-structure.atom_sites['O1'].fract_z.free = True
-structure.atom_sites['O2'].fract_x.free = True
-structure.atom_sites['O2'].fract_y.free = True
-structure.atom_sites['O2'].fract_z.free = True
-
-structure.atom_sites['La'].b_iso.free = True
-structure.atom_sites['Ti'].b_iso.free = True
-structure.atom_sites['O1'].b_iso.free = True
-
-# %% [markdown]
-# Now, set free parameters for the experiment. In this example, the
-# scale factor, instrumental calibration parameter, peak shape
-# parameters, and background points are set free.
-
-# %%
-experiment.linked_phases['lam7o3'].scale.free = True
-
-experiment.instrument.calib_twotheta_offset.free = True
-
-experiment.peak.broad_gauss_u.free = True
-experiment.peak.broad_gauss_v.free = True
-experiment.peak.broad_gauss_w.free = True
-experiment.peak.broad_lorentz_x.free = True
-
-experiment.peak.asym_empir_1.free = True
-experiment.peak.asym_empir_2.free = True
-experiment.peak.asym_empir_3.free = True
-experiment.peak.asym_empir_4.free = True
-
-for point in experiment.background:
- point.y.free = True
-
-
-# %% [markdown]
-# Show all free parameters in the experiment.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# ## Step 5: Define constraints
-#
-# Create aliases for those parameters that we want to reference in
-# constraint expressions. In this example, we want to constrain the Biso
-# values of all M sites to be the same, and the Biso values of the two O
-# sites to be the same.
-
-# %%
-# M sites: Ti, Cr, Mn, Fe, Co, Ni, Cu
-project.analysis.aliases.create(
- label='biso_Ti',
- param=structure.atom_sites['Ti'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Cr',
- param=structure.atom_sites['Cr'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Mn',
- param=structure.atom_sites['Mn'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Fe',
- param=structure.atom_sites['Fe'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Co',
- param=structure.atom_sites['Co'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Ni',
- param=structure.atom_sites['Ni'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Cu',
- param=structure.atom_sites['Cu'].b_iso,
-)
-
-# O sites: O1, O2
-project.analysis.aliases.create(
- label='biso_O1',
- param=structure.atom_sites['O1'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_O2',
- param=structure.atom_sites['O2'].b_iso,
-)
-
-# %% [markdown]
-# Set constraints using the aliases. In this example, all M sites are
-# constrained to have the same Biso, and the two O sites are constrained
-# to have the same Biso.
-
-# %%
-project.analysis.constraints.create(expression='biso_Cr = biso_Ti')
-project.analysis.constraints.create(expression='biso_Mn = biso_Ti')
-project.analysis.constraints.create(expression='biso_Fe = biso_Ti')
-project.analysis.constraints.create(expression='biso_Co = biso_Ti')
-project.analysis.constraints.create(expression='biso_Ni = biso_Ti')
-project.analysis.constraints.create(expression='biso_Cu = biso_Ti')
-project.analysis.constraints.create(expression='biso_O2 = biso_O1')
-
-# %% [markdown]
-# Show defined constraints.
-
-# %%
-project.analysis.display.constraints()
-
-# %% [markdown]
-# ## Step 6: Perform Analysis
-
-# %% [markdown]
-# Before performing the fit, we can plot the measured data and compare
-# it with the calculated pattern using the initial parameters. This can
-# be helpful to check if the initial parameters are reasonable and to
-# identify any issues with the data or the model before running the fit.
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_2')
-
-# %% [markdown]
-# Rietveld refinement is performed by calling the `fit()` method of the
-# `analysis` object of the project.
-
-# %%
-project.analysis.fit()
-
-# %% [markdown]
-# Show results of the fit.
-
-# %%
-project.analysis.display.fit_results()
-
-# %% [markdown]
-# Plot measured vs calculated data for the experiment, including the residual.
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_2', show_residual=True)
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_2', x_min=46.00, x_max=47.4)
-
-# %% [markdown]
-# ## Step 7: Show Project Summary
-
-# %%
-project.summary.show_report()
diff --git a/tmp/hep7c/hep7c_II/analysis/analysis.cif b/tmp/hep7c/hep7c_II/analysis/analysis.cif
deleted file mode 100644
index ee5dd9b3f..000000000
--- a/tmp/hep7c/hep7c_II/analysis/analysis.cif
+++ /dev/null
@@ -1,25 +0,0 @@
-_analysis.fitting_engine lmfit
-_analysis.fit_mode single
-
-loop_
-_alias.label
-_alias.param_unique_name
- biso_Ti lam7o3.atom_site.Ti.b_iso
- biso_Cr lam7o3.atom_site.Cr.b_iso
- biso_Mn lam7o3.atom_site.Mn.b_iso
- biso_Fe lam7o3.atom_site.Fe.b_iso
- biso_Co lam7o3.atom_site.Co.b_iso
- biso_Ni lam7o3.atom_site.Ni.b_iso
- biso_Cu lam7o3.atom_site.Cu.b_iso
- biso_O1 lam7o3.atom_site.O1.b_iso
- biso_O2 lam7o3.atom_site.O2.b_iso
-
-loop_
-_constraint.expression
-"biso_Cr = biso_Ti"
-"biso_Mn = biso_Ti"
-"biso_Fe = biso_Ti"
-"biso_Co = biso_Ti"
-"biso_Ni = biso_Ti"
-"biso_Cu = biso_Ti"
-"biso_O2 = biso_O1"
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_II/experiments/pd_xray_2.cif b/tmp/hep7c/hep7c_II/experiments/pd_xray_2.cif
deleted file mode 100644
index ecbcf37f4..000000000
--- a/tmp/hep7c/hep7c_II/experiments/pd_xray_2.cif
+++ /dev/null
@@ -1,9192 +0,0 @@
-data_pd_xray_2
-
-_expt_type.sample_form powder
-_expt_type.beam_mode "constant wavelength"
-_expt_type.radiation_probe xray
-_expt_type.scattering_type bragg
-
-_diffrn.ambient_temperature ?
-_diffrn.ambient_pressure ?
-_diffrn.ambient_magnetic_field ?
-_diffrn.ambient_electric_field ?
-
-_peak.asym_empir_1 -0.00566042(2323608)
-_peak.asym_empir_2 0.06776242(361326)
-_peak.asym_empir_3 -0.16819821(5904006)
-_peak.asym_empir_4 -0.16669250(837209)
-_peak.broad_gauss_u 0.03947720(140413)
-_peak.broad_gauss_v -0.03348092(121621)
-_peak.broad_gauss_w 0.01329175(25424)
-_peak.broad_lorentz_x 0.13411663(70500)
-_peak.broad_lorentz_y 0.00325970
-_peak.profile_type "split pseudo-voigt"
-
-_instr.wavelength 1.54056000
-_instr.2theta_offset 0.04655028(125405)
-
-loop_
-_pd_phase_block.id
-_pd_phase_block.scale
- lam7o3 0.00555402(782)
-
-loop_
-_excluded_region.id
-_excluded_region.start
-_excluded_region.end
- 1 0.00000000 10.00000000
- 2 110.00000000 180.00000000
-
-loop_
-_pd_proc.2theta_scan
-_pd_data.point_id
-_pd_proc.d_spacing
-_pd_meas.intensity_total
-_pd_meas.intensity_total_su
-_pd_calc.intensity_total
-_pd_calc.intensity_bkg
-_pd_data.refinement_status
- 10.00000000 1 0.00000000 15229.00000000 123.40583455 0.00000000 0.00000000 excl
- 10.01100000 2 8.82828543 15160.22380166 123.12686060 15192.64576329 15189.18532332 incl
- 10.02200000 3 8.81862031 15143.00860467 123.05693237 15192.64381382 15189.18532332 incl
- 10.03300000 4 8.80897641 15141.76940745 123.05189721 15192.64187327 15189.18532332 incl
- 10.04400000 5 8.79935366 15173.80363149 123.18199394 15192.63994161 15189.18532332 incl
- 10.05500000 6 8.78975200 15196.10194106 123.27247033 15192.63801883 15189.18532332 incl
- 10.06600000 7 8.78017134 15065.96292078 122.74348423 15192.63610490 15189.18532332 incl
- 10.07700000 8 8.77061163 15074.60652147 122.77868920 15192.63419979 15189.18532332 incl
- 10.08800000 9 8.76107280 15040.44929109 122.63950950 15192.63230348 15189.18532332 incl
- 10.09900000 10 8.75155477 15200.93073278 123.29205462 15192.63041595 15189.18532332 incl
- 10.11000000 11 8.74205748 15258.94873375 123.52711740 15192.62853717 15189.18532332 incl
- 10.12100000 12 8.73258086 15304.91817764 123.71304773 15192.62666712 15189.18532332 incl
- 10.13200000 13 8.72312485 15105.93664138 122.90621075 15192.62480578 15189.18532332 incl
- 10.14300000 14 8.71368937 15149.52670812 123.08341362 15192.62295312 15189.18532332 incl
- 10.15400000 15 8.70427436 15220.29316832 123.37055227 15192.62110913 15189.18532332 incl
- 10.16500000 16 8.69487976 15150.77959420 123.08850310 15192.61927376 15189.18532332 incl
- 10.17600000 17 8.68550549 15114.65665066 122.94167988 15188.82189153 15185.38976783 incl
- 10.18700000 18 8.67615149 15133.89550025 123.01989880 15182.19291300 15178.76260746 incl
- 10.19800000 19 8.66681770 15302.51014268 123.70331500 15175.56394305 15172.13544709 incl
- 10.20900000 20 8.65750405 15194.39927961 123.26556405 15168.93498163 15165.50828672 incl
- 10.22000000 21 8.64821048 15166.71411115 123.15321397 15162.30602875 15158.88112634 incl
- 10.23100000 22 8.63893692 15100.00854542 122.88209205 15155.67708436 15152.25396597 incl
- 10.24200000 23 8.62968330 15023.78970838 122.57156974 15149.04814846 15145.62680560 incl
- 10.25300000 24 8.62044957 15004.39369765 122.49242302 15142.41922102 15138.99964523 incl
- 10.26400000 25 8.61123565 15058.47341243 122.71297166 15135.79030201 15132.37248486 incl
- 10.27500000 26 8.60204149 15273.42105352 123.58568304 15129.16139142 15125.74532448 incl
- 10.28600000 27 8.59286702 15183.09955003 123.21972062 15122.53248922 15119.11816411 incl
- 10.29700000 28 8.58371218 15135.00978123 123.02442758 15115.90359540 15112.49100374 incl
- 10.30800000 29 8.57457691 15163.07110169 123.13842252 15109.27470993 15105.86384337 incl
- 10.31900000 30 8.56546113 15139.97926108 123.04462305 15102.64583279 15099.23668299 incl
- 10.33000000 31 8.55636480 15021.02331838 122.56028443 15096.01696396 15092.60952262 incl
- 10.34100000 32 8.54728784 15192.28270485 123.25697832 15089.38810342 15085.98236225 incl
- 10.35200000 33 8.53823021 15080.24002049 122.80162874 15082.75925115 15079.35520188 incl
- 10.36300000 34 8.52919182 15188.95919902 123.24349556 15076.13040713 15072.72804151 incl
- 10.37400000 35 8.52017263 15153.32289625 123.09883385 15069.50157133 15066.10088113 incl
- 10.38500000 36 8.51117258 15148.77083736 123.08034302 15062.87274375 15059.47372076 incl
- 10.39600000 37 8.50219159 15173.18975225 123.17950216 15056.24392435 15052.84656039 incl
- 10.40700000 38 8.49322962 15102.87837072 122.89376864 15049.61511312 15046.21940002 incl
- 10.41800000 39 8.48428660 14918.08269346 122.13960330 15042.98631004 15039.59223964 incl
- 10.42900000 40 8.47536247 15044.61291515 122.65648338 15036.35751509 15032.96507927 incl
- 10.44000000 41 8.46645717 14993.03721335 122.44605838 15029.72872824 15026.33791890 incl
- 10.45100000 42 8.45757065 14911.40359864 122.11225818 15023.09994949 15019.71075853 incl
- 10.46200000 43 8.44870284 15133.03924530 123.01641860 15016.47117880 15013.08359816 incl
- 10.47300000 44 8.43985368 15139.49436476 123.04265262 15009.84241617 15006.45643778 incl
- 10.48400000 45 8.43102311 14930.02501549 122.18848152 15003.21366157 14999.82927741 incl
- 10.49500000 46 8.42221109 14962.44732807 122.32108293 14996.58491498 14993.20211704 incl
- 10.50600000 47 8.41341754 15029.83760472 122.59623813 14989.95617639 14986.57495667 incl
- 10.51700000 48 8.40464242 14981.16659181 122.39757592 14983.32744577 14979.94779629 incl
- 10.52800000 49 8.39588565 14973.03475799 122.36435248 14976.69872311 14973.32063592 incl
- 10.53900000 50 8.38714719 15137.01953084 123.03259540 14970.07000839 14966.69347555 incl
- 10.55000000 51 8.37842698 14980.47285942 122.39474196 14963.44130159 14960.06631518 incl
- 10.56100000 52 8.36972497 15108.45656290 122.91646172 14956.81260269 14953.43915481 incl
- 10.57200000 53 8.36104108 14970.41359227 122.35364152 14950.18391168 14946.81199443 incl
- 10.58300000 54 8.35237528 15025.56004293 122.57879116 14943.55522853 14940.18483406 incl
- 10.59400000 55 8.34372749 15083.41670123 122.81456225 14936.92655323 14933.55767369 incl
- 10.60500000 56 8.33509767 15056.40430237 122.70454068 14930.29788576 14926.93051332 incl
- 10.61600000 57 8.32648576 14832.57590283 121.78906315 14923.66922611 14920.30335294 incl
- 10.62700000 58 8.31789171 14926.93985813 122.17585628 14917.04057425 14913.67619257 incl
- 10.63800000 59 8.30931545 14836.75840893 121.80623305 14910.41193017 14907.04903220 incl
- 10.64900000 60 8.30075694 14938.44074490 122.22291416 14903.78329385 14900.42187183 incl
- 10.66000000 61 8.29221611 14987.04962225 122.42160603 14897.15466527 14893.79471146 incl
- 10.67100000 62 8.28369292 14909.27222721 122.10353077 14890.52604442 14887.16755108 incl
- 10.68200000 63 8.27518731 14653.10123700 121.04999478 14883.89743128 14880.54039071 incl
- 10.69300000 64 8.26669922 14841.50286366 121.82570691 14877.26882584 14873.91323034 incl
- 10.70400000 65 8.25822861 14887.02675486 122.01240410 14870.64022807 14867.28606997 incl
- 10.71500000 66 8.24977541 14860.12409927 121.90210867 14864.01163796 14860.65890960 incl
- 10.72600000 67 8.24133958 14897.51570359 122.05537966 14857.38305549 14854.03174922 incl
- 10.73700000 68 8.23292105 14842.69614165 121.83060429 14850.75448066 14847.40458885 incl
- 10.74800000 69 8.22451978 14755.87113530 121.47374669 14844.12591343 14840.77742848 incl
- 10.75900000 70 8.21613572 14823.47645494 121.75170001 14837.49735380 14834.15026811 incl
- 10.77000000 71 8.20776881 14826.87067352 121.76563831 14830.86880175 14827.52310773 incl
- 10.78100000 72 8.19941900 14789.36362715 121.61152753 14824.24025726 14820.89594736 incl
- 10.79200000 73 8.19108623 14834.27396707 121.79603428 14817.61172032 14814.26878699 incl
- 10.80300000 74 8.18277046 14840.67817665 121.82232216 14810.98319091 14807.64162662 incl
- 10.81400000 75 8.17447164 14870.73370505 121.94561782 14804.35466902 14801.01446625 incl
- 10.82500000 76 8.16618970 14911.10709245 122.11104411 14797.72615462 14794.38730587 incl
- 10.83600000 77 8.15792460 14927.12525529 122.17661501 14791.09764772 14787.76014550 incl
- 10.84700000 78 8.14967629 14650.76192944 121.04033183 14784.46914828 14781.13298513 incl
- 10.85800000 79 8.14144472 14778.66936616 121.56755063 14777.84065630 14774.50582476 incl
- 10.86900000 80 8.13322984 14666.88859364 121.10693041 14771.21217176 14767.87866438 incl
- 10.88000000 81 8.12503159 14952.92961046 122.28217209 14764.58369464 14761.25150401 incl
- 10.89100000 82 8.11684993 14822.73358762 121.74864922 14757.95522494 14754.62434364 incl
- 10.90200000 83 8.10868480 14833.74826831 121.79387615 14751.32676263 14747.99718327 incl
- 10.91300000 84 8.10053616 14597.59107370 120.82049112 14744.69830770 14741.37002290 incl
- 10.92400000 85 8.09240395 14776.25363154 121.55761445 14738.06986014 14734.74286252 incl
- 10.93500000 86 8.08428814 14791.20219769 121.61908649 14731.44141993 14728.11570215 incl
- 10.94600000 87 8.07618865 14663.96007560 121.09483918 14724.81298706 14721.48854178 incl
- 10.95700000 88 8.06810546 14683.85384621 121.17695262 14718.18456151 14714.86138141 incl
- 10.96800000 89 8.06003850 14616.00713827 120.89667960 14711.55614328 14708.23422103 incl
- 10.97900000 90 8.05198773 14722.46862533 121.33618020 14704.92773234 14701.60706066 incl
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-109.44000000 9041 0.94357830 1606.35827377 40.07939962 1571.80731029 845.55719702 incl
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-109.56100000 9052 0.94287442 1427.24554987 37.77890350 1400.06297146 848.95638336 incl
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-109.58300000 9054 0.94274667 1313.81517817 36.24658850 1343.71911758 849.57441724 incl
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-109.68200000 9063 0.94217264 1093.63731678 33.07018773 1126.53581151 852.35556971 incl
-109.69300000 9064 0.94210894 1135.80275823 33.70167293 1110.00336537 852.66458665 incl
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-109.73700000 9068 0.94185434 1018.76762568 31.91813945 1058.71168255 853.90065441 incl
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-109.83600000 9077 0.94128249 983.90184118 31.36720965 1001.92962106 856.68180687 incl
-109.84700000 9078 0.94121904 971.38867116 31.16710880 998.89504910 856.99082381 incl
-109.85800000 9079 0.94115560 943.75871736 30.72065620 996.39063902 857.29984075 incl
-109.86900000 9080 0.94109218 913.85956807 30.23011029 994.41032887 857.60885769 incl
-109.88000000 9081 0.94102878 918.04383933 30.29923826 992.95493876 857.91787463 incl
-109.89100000 9082 0.94096540 1004.89144920 31.70002286 992.03122488 858.22689157 incl
-109.90200000 9083 0.94090203 901.94406070 30.03238353 991.65094497 858.53590851 incl
-109.91300000 9084 0.94083868 935.85059876 30.59167532 991.62483198 858.63985057 incl
-109.92400000 9085 0.94077535 922.20392073 30.36781060 992.07287165 858.63985057 incl
-109.93500000 9086 0.94071203 952.43606002 30.86156283 993.11980579 858.63985057 incl
-109.94600000 9087 0.94064874 984.57828277 31.37799042 994.78715333 858.63985057 incl
-109.95700000 9088 0.94058546 930.04230746 30.49659501 997.09576790 858.63985057 incl
-109.96800000 9089 0.94052219 936.72687745 30.60599414 1000.06428322 858.63985057 incl
-109.97900000 9090 0.94045895 946.99581212 30.77329706 1003.70739239 858.63985057 incl
-109.99000000 9091 0.94039572 958.85300539 30.96535169 1008.03398586 858.63985057 incl
-
-loop_
-_pd_background.id
-_pd_background.line_segment_X
-_pd_background.line_segment_intensity
- 10_1697 10.16970000 15189.18532332(36.60259929)
- 11_0891 11.08910000 14635.27521003(33.81265877)
- 11_867 11.86700000 13971.36428218(32.44481511)
- 12_81 12.81000000 12503.44223499(30.38549983)
- 13_6351 13.63510000 10944.85449576(26.84132944)
- 14_743 14.74300000 8586.09993822(21.90891996)
- 16_016 16.01600000 6797.29219639(19.77638470)
- 17_0533 17.05330000 5830.98615009(17.13463743)
- 18_562 18.56200000 4926.24213442(13.81357686)
- 20_4715 20.47150000 4125.68110830(12.11619761)
- 22_4281 22.42810000 3437.82295277(13.24173256)
- 23_371 23.37100000 3148.94439108(13.04199615)
- 24_9741 24.97410000 2811.94154436(10.94691065)
- 26_6007 26.60070000 2485.86408125(8.57925193)
- 29_4295 29.42950000 2026.63486402(7.57380746)
- 31_5012 31.50120000 1722.60049891(8.36597070)
- 33_8586 33.85860000 1455.26537663(6.77401500)
- 36_8053 36.80530000 1284.82481438(6.05307502)
- 38_8798 38.87980000 1162.69961728(6.44252226)
- 41_2371 41.23710000 1083.23944649(6.55810562)
- 42_7459 42.74590000 1018.61376931(5.74511049)
- 45_6921 45.69210000 917.59117672(5.61371155)
- 47_6629 47.66290000 885.38793262(7.04514841)
- 49_115 49.11500000 852.17575900(6.51107563)
- 50_4635 50.46350000 871.10944511(6.56767838)
- 51_8897 51.88970000 816.72026945(6.79468914)
- 53_4456 53.44560000 794.96513744(6.58471406)
- 55_0273 55.02730000 781.41205208(5.68562267)
- 56_7907 56.79070000 742.50117216(5.53379305)
- 60_0495 60.04950000 756.56396137(5.11454792)
- 61_5111 61.51110000 772.79372048(5.98976931)
- 62_9962 62.99620000 752.52957528(5.08265913)
- 65_5658 65.56580000 727.77603323(5.05152377)
- 67_1924 67.19240000 704.65546313(6.10087431)
- 68_984 68.98400000 679.86459993(5.93492214)
- 71_0113 71.01130000 712.03315358(4.27096903)
- 75_7704 75.77040000 694.66149644(3.70334457)
- 79_7779 79.77790000 699.29493058(4.76673636)
- 81_1924 81.19240000 709.24757675(6.27555097)
- 82_6775 82.67750000 699.19084144(6.04103883)
- 85_1056 85.10560000 722.84067805(4.42689905)
- 88_5002 88.50020000 712.65532372(4.28018569)
- 91_7586 91.75860000 726.38940151(4.98305766)
- 93_885 93.88500000 747.15559825(4.73373122)
- 98_1377 98.13770000 747.12413863(4.46505048)
- 99_8232 99.82320000 753.56915954(4.49165863)
- 103_4795 103.47950000 781.42780553(4.02913398)
- 107_2654 107.26540000 784.46735718(4.31607087)
- 109_9057 109.90570000 858.63985057(7.72598944)
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_II/project.cif b/tmp/hep7c/hep7c_II/project.cif
deleted file mode 100644
index 9756f4e1d..000000000
--- a/tmp/hep7c/hep7c_II/project.cif
+++ /dev/null
@@ -1,5 +0,0 @@
-_project.id hep7c_II
-_project.title 'Untitled Project'
-_project.description 'LaM7O3 structure refinement using synchrotron data.'
-_project.created '08 Apr 2026 12:57:32'
-_project.last_modified '08 Apr 2026 12:57:32'
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_II/structures/lam7o3.cif b/tmp/hep7c/hep7c_II/structures/lam7o3.cif
deleted file mode 100644
index 12121e707..000000000
--- a/tmp/hep7c/hep7c_II/structures/lam7o3.cif
+++ /dev/null
@@ -1,32 +0,0 @@
-data_lam7o3
-
-_cell.length_a 5.49665428(11418)
-_cell.length_b 7.78054131(16068)
-_cell.length_c 5.52407702(11317)
-_cell.angle_alpha 90.00000000
-_cell.angle_beta 90.00000000
-_cell.angle_gamma 90.00000000
-
-_space_group.name_H-M_alt "P n m a"
-_space_group.IT_coordinate_system_code abc
-
-loop_
-_atom_site.label
-_atom_site.type_symbol
-_atom_site.fract_x
-_atom_site.fract_y
-_atom_site.fract_z
-_atom_site.Wyckoff_letter
-_atom_site.occupancy
-_atom_site.B_iso_or_equiv
-_atom_site.adp_type
- La La 0.47667612(5342) 0.25000000 0.00401227(14530) c 1.00000000 1.04474012(740670) Biso
- Ti Ti 0.00000000 0.00000000 0.00000000 a 0.14286000 0.76907804(1269189) Biso
- Cr Cr 0.00000000 0.00000000 0.00000000 a 0.14286000 0.76907804 Biso
- Mn Mn 0.00000000 0.00000000 0.00000000 a 0.14286000 0.76907804 Biso
- Fe Fe 0.00000000 0.00000000 0.00000000 a 0.14286000 0.76907804 Biso
- Co Co 0.00000000 0.00000000 0.00000000 a 0.14286000 0.76907804 Biso
- Ni Ni 0.00000000 0.00000000 0.00000000 a 0.14286000 0.76907804 Biso
- Cu Cu 0.00000000 0.00000000 0.00000000 a 0.14286000 0.76907804 Biso
- O1 O 0.50611335(62234) 0.25000000 0.56938656(78519) c 1.00000000 0.74662684(4949248) Biso
- O2 O 0.21866716(75951) 0.03237468(48191) 0.27604939(75819) d 1.00000000 0.74662684 Biso
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_II/summary.cif b/tmp/hep7c/hep7c_II/summary.cif
deleted file mode 100644
index ccc4df039..000000000
--- a/tmp/hep7c/hep7c_II/summary.cif
+++ /dev/null
@@ -1 +0,0 @@
-To be added...
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_joint.py b/tmp/hep7c/hep7c_joint.py
deleted file mode 100644
index 2cbce0b98..000000000
--- a/tmp/hep7c/hep7c_joint.py
+++ /dev/null
@@ -1,228 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: LaM7O3, X-rays
-#
-# In this example, LaM7O3 (M = Ti, Cr, Mn, Fe, Co, Ni, Cu) structure is
-# refined using two X-ray powder diffraction datasets collected at room
-# temperature. The two datasets are from the same sample, but collected
-# at different beamlines with different instrumental setups. A joint
-# refinement is performed using both datasets simultaneously, with
-# constraints applied to ensure that the Biso values of all M sites are
-# the same, and the Biso values of the two O sites are the same.
-
-# %% [markdown]
-# ## Import Library
-
-# %%
-import easydiffraction as ed
-
-# %% [markdown]
-# ## Step 1: Define Project
-
-# %%
-project = ed.Project(
- name='hep7c_joint',
- description='LaM7O3 structure refinement using X-ray data.',
-)
-
-# %%
-project.save_as(f'{project.name}', temporary=False)
-
-# %% [markdown]
-# ## Step 2: Define Structure
-
-# %%
-project.structures.add_from_cif_path('hep7c_II/structures/lam7o3.cif')
-
-# %%
-project.structures.show_names()
-
-# %%
-structure = project.structures['lam7o3']
-
-# %% [markdown]
-# ## Step 3: Define Experiment
-
-# %%
-project.experiments.add_from_cif_path('hep7c_I/experiments/pd_xray_1.cif')
-project.experiments.add_from_cif_path('hep7c_II/experiments/pd_xray_2.cif')
-
-# %%
-project.experiments.show_names()
-
-# %%
-experiment_1 = project.experiments['pd_xray_1']
-experiment_2 = project.experiments['pd_xray_2']
-
-# %%
-# As we have a slight mismatch in the cell parameter values of the two
-# experiments, let's assume that this is due to a mismatch of the
-# wavelength in the first experiment, and that the wavelength of the
-# second experiment is correct. In this case, we can adjust the
-# wavelength of the first experiment to align the cell parameter values.
-# This is needed during joint refinement to ensure that the same
-# structure is being refined against both datasets.
-experiment_1.instrument.setup_wavelength = 0.2084
-
-# %% [markdown]
-# ## Step 4: Set free parameters
-#
-# All parameters with standard uncertainties in the input CIF files are
-# refined by default.
-#
-# Allow the wavelength of the first experiment to vary during
-# refinement, as it was adjusted manually in the previous step to align
-# the cell parameters of the two experiments.
-
-# %%
-experiment_1.instrument.setup_wavelength.free = True
-
-# %% [markdown]
-# Let's assume that the background of both experiments is
-# well-characterized and should not be refined.
-
-# %%
-for point in experiment_1.background:
- point.y.free = False
-for point in experiment_2.background:
- point.y.free = False
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# ## Step 5: Define constraints
-#
-# Create aliases for those parameters that we want to reference in
-# constraint expressions. In this example, we want to constrain the Biso
-# values of all M sites to be the same, and the Biso values of the two O
-# sites to be the same.
-
-# %%
-# M sites: Ti, Cr, Mn, Fe, Co, Ni, Cu
-project.analysis.aliases.create(
- label='biso_Ti',
- param=structure.atom_sites['Ti'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Cr',
- param=structure.atom_sites['Cr'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Mn',
- param=structure.atom_sites['Mn'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Fe',
- param=structure.atom_sites['Fe'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Co',
- param=structure.atom_sites['Co'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Ni',
- param=structure.atom_sites['Ni'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_Cu',
- param=structure.atom_sites['Cu'].b_iso,
-)
-
-# O sites: O1, O2
-project.analysis.aliases.create(
- label='biso_O1',
- param=structure.atom_sites['O1'].b_iso,
-)
-project.analysis.aliases.create(
- label='biso_O2',
- param=structure.atom_sites['O2'].b_iso,
-)
-
-# %% [markdown]
-# Set constraints using the aliases. In this example, all M sites are
-# constrained to have the same Biso, and the two O sites are constrained
-# to have the same Biso.
-
-# %%
-project.analysis.constraints.create(expression='biso_Cr = biso_Ti')
-project.analysis.constraints.create(expression='biso_Mn = biso_Ti')
-project.analysis.constraints.create(expression='biso_Fe = biso_Ti')
-project.analysis.constraints.create(expression='biso_Co = biso_Ti')
-project.analysis.constraints.create(expression='biso_Ni = biso_Ti')
-project.analysis.constraints.create(expression='biso_Cu = biso_Ti')
-project.analysis.constraints.create(expression='biso_O2 = biso_O1')
-
-# %% [markdown]
-# Show defined constraints.
-
-# %%
-project.analysis.display.constraints()
-
-# %% [markdown]
-# ## Step 6: Perform Analysis
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_1')
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_2')
-
-# %% [markdown]
-# #### Set Fit Mode and Weights
-
-# %%
-project.analysis.show_supported_fit_mode_types()
-
-# %%
-project.analysis.fit_mode.mode = 'joint'
-project.analysis.joint_fit_experiments.create(id='pd_xray_1', weight=0.5)
-project.analysis.joint_fit_experiments.create(id='pd_xray_2', weight=0.5)
-
-# %%
-project.analysis.show_current_fit_mode_type()
-
-# %% [markdown]
-# Rietveld refinement is performed by calling the `fit()` method of the
-# `analysis` object of the project.
-
-# %%
-project.analysis.fit()
-
-# %% [markdown]
-# Show results of the fit.
-
-# %%
-project.analysis.display.fit_results()
-
-# %% [markdown]
-# Plot measured vs calculated data for the experiment, including the residual.
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_1', show_residual=True)
-
-# %%
-project.plotter.plot_meas_vs_calc(expt_name='pd_xray_2', show_residual=True)
-
-# %% [markdown]
-# Plot measured vs calculated data with the x-axis in d-spacing instead
-# of 2-theta.
-
-# %%
-project.plotter.plot_meas_vs_calc(
- expt_name='pd_xray_1',
- x='d_spacing',
- x_min=0.95,
- x_max=4.5,
-)
-
-# %%
-project.plotter.plot_meas_vs_calc(
- expt_name='pd_xray_2',
- x='d_spacing',
- x_min=0.95,
- x_max=4.5,
-)
-
-# %% [markdown]
-# ## Step 7: Show Project Summary
-
-# %%
-project.summary.show_report()
diff --git a/tmp/hep7c/hep7c_joint/analysis/analysis.cif b/tmp/hep7c/hep7c_joint/analysis/analysis.cif
deleted file mode 100644
index 6a0addb16..000000000
--- a/tmp/hep7c/hep7c_joint/analysis/analysis.cif
+++ /dev/null
@@ -1,31 +0,0 @@
-_analysis.fitting_engine lmfit
-_analysis.fit_mode joint
-
-loop_
-_alias.label
-_alias.param_unique_name
- biso_Ti lam7o3.atom_site.Ti.b_iso
- biso_Cr lam7o3.atom_site.Cr.b_iso
- biso_Mn lam7o3.atom_site.Mn.b_iso
- biso_Fe lam7o3.atom_site.Fe.b_iso
- biso_Co lam7o3.atom_site.Co.b_iso
- biso_Ni lam7o3.atom_site.Ni.b_iso
- biso_Cu lam7o3.atom_site.Cu.b_iso
- biso_O1 lam7o3.atom_site.O1.b_iso
- biso_O2 lam7o3.atom_site.O2.b_iso
-
-loop_
-_constraint.expression
-"biso_Cr = biso_Ti"
-"biso_Mn = biso_Ti"
-"biso_Fe = biso_Ti"
-"biso_Co = biso_Ti"
-"biso_Ni = biso_Ti"
-"biso_Cu = biso_Ti"
-"biso_O2 = biso_O1"
-
-loop_
-_joint_fit_experiment.id
-_joint_fit_experiment.weight
- pd_xray_1 0.50000000
- pd_xray_2 0.50000000
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_joint/experiments/pd_xray_1.cif b/tmp/hep7c/hep7c_joint/experiments/pd_xray_1.cif
deleted file mode 100644
index 381a50b9f..000000000
--- a/tmp/hep7c/hep7c_joint/experiments/pd_xray_1.cif
+++ /dev/null
@@ -1,1540 +0,0 @@
-data_pd_xray_1
-
-_expt_type.sample_form powder
-_expt_type.beam_mode "constant wavelength"
-_expt_type.radiation_probe xray
-_expt_type.scattering_type bragg
-
-_diffrn.ambient_temperature ?
-_diffrn.ambient_pressure ?
-_diffrn.ambient_magnetic_field ?
-_diffrn.ambient_electric_field ?
-
-_peak.broad_gauss_u 0.19720400
-_peak.broad_gauss_v -0.03460400
-_peak.broad_gauss_w 0.00212300
-_peak.broad_lorentz_x 0.18077190(337850)
-_peak.broad_lorentz_y 0.00000000
-_peak.profile_type pseudo-voigt
-
-_instr.wavelength 0.20839332(928)
-_instr.2theta_offset -0.00054744(24661)
-
-loop_
-_pd_phase_block.id
-_pd_phase_block.scale
- lam7o3 0.00000389(2)
-
-loop_
-_excluded_region.id
-_excluded_region.start
-_excluded_region.end
- 1 0.00000000 2.00000000
- 2 14.97000000 180.00000000
-
-loop_
-_pd_proc.2theta_scan
-_pd_data.point_id
-_pd_proc.d_spacing
-_pd_meas.intensity_total
-_pd_meas.intensity_total_su
-_pd_calc.intensity_total
-_pd_calc.intensity_bkg
-_pd_data.refinement_status
- 0.00530000 1 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.01580000 2 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.02630000 3 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.03680000 4 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.04730000 5 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.05780000 6 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.06840000 7 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.07890000 8 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.08940000 9 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.09990000 10 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.11040000 11 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.12090000 12 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.13150000 13 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.14200000 14 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.15250000 15 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.16300000 16 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.17350000 17 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.18400000 18 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.19450000 19 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.20510000 20 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.21560000 21 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.22610000 22 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.23660000 23 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.24710000 24 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.25760000 25 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
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- 0.31020000 30 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
- 0.32070000 31 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
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- 0.34180000 33 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 excl
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- 15.07500000 1434 0.00000000 376.13144000 19.39410838 0.00000000 0.00000000 excl
- 15.08550000 1435 0.00000000 347.66998000 18.64591054 0.00000000 0.00000000 excl
- 15.09600000 1436 0.00000000 313.30493000 17.70042175 0.00000000 0.00000000 excl
- 15.10650000 1437 0.00000000 270.00867000 16.43194054 0.00000000 0.00000000 excl
- 15.11710000 1438 0.00000000 247.33752000 15.72696792 0.00000000 0.00000000 excl
- 15.12760000 1439 0.00000000 229.09769000 15.13597337 0.00000000 0.00000000 excl
- 15.13810000 1440 0.00000000 220.73720000 14.85722720 0.00000000 0.00000000 excl
- 15.14860000 1441 0.00000000 211.13141000 14.53036166 0.00000000 0.00000000 excl
- 15.15910000 1442 0.00000000 204.55630000 14.30231799 0.00000000 0.00000000 excl
- 15.16960000 1443 0.00000000 196.54982000 14.01962268 0.00000000 0.00000000 excl
- 15.18010000 1444 0.00000000 181.88564000 13.48649843 0.00000000 0.00000000 excl
- 15.19070000 1445 0.00000000 169.74843000 13.02875397 0.00000000 0.00000000 excl
- 15.20120000 1446 0.00000000 154.33165000 12.42302902 0.00000000 0.00000000 excl
- 15.21170000 1447 0.00000000 136.17961000 11.66960196 0.00000000 0.00000000 excl
- 15.22220000 1448 0.00000000 113.62006000 10.65927108 0.00000000 0.00000000 excl
- 15.23270000 1449 0.00000000 87.70672600 9.36518692 0.00000000 0.00000000 excl
- 15.24320000 1450 0.00000000 65.52482600 8.09474064 0.00000000 0.00000000 excl
- 15.25380000 1451 0.00000000 43.70237700 6.61077734 0.00000000 0.00000000 excl
- 15.26430000 1452 0.00000000 31.14577700 5.58084017 0.00000000 0.00000000 excl
- 15.27480000 1453 0.00000000 20.16681300 4.49074749 0.00000000 0.00000000 excl
- 15.28530000 1454 0.00000000 14.17018800 3.76433102 0.00000000 0.00000000 excl
- 15.29580000 1455 0.00000000 7.30134010 2.70209920 0.00000000 0.00000000 excl
- 15.30630000 1456 0.00000000 12.10157600 3.47873195 0.00000000 0.00000000 excl
- 15.31690000 1457 0.00000000 6.53191800 2.55576173 0.00000000 0.00000000 excl
- 15.32740000 1458 0.00000000 3.12480690 1.76771234 0.00000000 0.00000000 excl
- 15.33790000 1459 0.00000000 3.67740370 1.91765578 0.00000000 0.00000000 excl
-
-loop_
-_pd_background.id
-_pd_background.line_segment_X
-_pd_background.line_segment_intensity
- 2_0737 2.07370000 597.84784103
- 2_2421 2.24210000 665.12097983
- 2_3865 2.38650000 738.70967829
- 2_5601 2.56010000 851.53883484
- 2_6865 2.68650000 934.95631495
- 2_8128 2.81280000 977.83959221
- 2_9098 2.90980000 991.36363905
- 2_991 2.99100000 930.03290699
- 3_1353 3.13530000 875.90999022
- 3_3654 3.36540000 756.41267671
- 3_4827 3.48270000 696.65777846
- 3_7188 3.71880000 617.93761855
- 4_091 4.09100000 541.39967678
- 4_5444 4.54440000 485.46116073
- 4_9654 4.96540000 444.96394932
- 5_4616 5.46160000 423.40009070
- 6_5609 6.56090000 415.23008038
- 7_2887 7.28870000 412.51716870
- 8_5181 8.51810000 447.37332350
- 9_003 9.00300000 434.75408730
- 9_4015 9.40150000 441.51814301
- 9_909 9.90900000 444.98549762
- 10_5113 10.51130000 388.30623542
- 10_903 10.90300000 344.42790141
- 11_3384 11.33840000 343.32877006
- 11_7083 11.70830000 349.58540533
- 11_8842 11.88420000 349.77108391
- 12_5195 12.51950000 343.14099539
- 12_8714 12.87140000 332.55727496
- 13_6226 13.62260000 314.50347598
- 13_9293 13.92930000 309.41238133
- 14_5992 14.59920000 296.27290690
- 14_9647 14.96470000 273.01610171
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_joint/experiments/pd_xray_2.cif b/tmp/hep7c/hep7c_joint/experiments/pd_xray_2.cif
deleted file mode 100644
index b0c4640d6..000000000
--- a/tmp/hep7c/hep7c_joint/experiments/pd_xray_2.cif
+++ /dev/null
@@ -1,9192 +0,0 @@
-data_pd_xray_2
-
-_expt_type.sample_form powder
-_expt_type.beam_mode "constant wavelength"
-_expt_type.radiation_probe xray
-_expt_type.scattering_type bragg
-
-_diffrn.ambient_temperature ?
-_diffrn.ambient_pressure ?
-_diffrn.ambient_magnetic_field ?
-_diffrn.ambient_electric_field ?
-
-_peak.asym_empir_1 -0.00595074(2198686)
-_peak.asym_empir_2 0.06776692(341990)
-_peak.asym_empir_3 -0.16837359(5582436)
-_peak.asym_empir_4 -0.16679251(792862)
-_peak.broad_gauss_u 0.03969949(132061)
-_peak.broad_gauss_v -0.03363917(114780)
-_peak.broad_gauss_w 0.01331151(24045)
-_peak.broad_lorentz_x 0.13416718(56102)
-_peak.broad_lorentz_y 0.00325970
-_peak.profile_type "split pseudo-voigt"
-
-_instr.wavelength 1.54056000
-_instr.2theta_offset 0.04656059(118272)
-
-loop_
-_pd_phase_block.id
-_pd_phase_block.scale
- lam7o3 0.00553868(699)
-
-loop_
-_excluded_region.id
-_excluded_region.start
-_excluded_region.end
- 1 0.00000000 10.00000000
- 2 110.00000000 180.00000000
-
-loop_
-_pd_proc.2theta_scan
-_pd_data.point_id
-_pd_proc.d_spacing
-_pd_meas.intensity_total
-_pd_meas.intensity_total_su
-_pd_calc.intensity_total
-_pd_calc.intensity_bkg
-_pd_data.refinement_status
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- 10.01100000 2 8.82828543 15160.22380166 123.12686060 15192.64512686 15189.18532332 incl
- 10.02200000 3 8.81862031 15143.00860467 123.05693237 15192.64317587 15189.18532332 incl
- 10.03300000 4 8.80897641 15141.76940745 123.05189721 15192.64123379 15189.18532332 incl
- 10.04400000 5 8.79935366 15173.80363149 123.18199394 15192.63930061 15189.18532332 incl
- 10.05500000 6 8.78975200 15196.10194106 123.27247033 15192.63737631 15189.18532332 incl
- 10.06600000 7 8.78017134 15065.96292078 122.74348423 15192.63546084 15189.18532332 incl
- 10.07700000 8 8.77061163 15074.60652147 122.77868920 15192.63355421 15189.18532332 incl
- 10.08800000 9 8.76107280 15040.44929109 122.63950950 15192.63165637 15189.18532332 incl
- 10.09900000 10 8.75155477 15200.93073278 123.29205462 15192.62976730 15189.18532332 incl
- 10.11000000 11 8.74205748 15258.94873375 123.52711740 15192.62788699 15189.18532332 incl
- 10.12100000 12 8.73258086 15304.91817764 123.71304773 15192.62601541 15189.18532332 incl
- 10.13200000 13 8.72312485 15105.93664138 122.90621075 15192.62415253 15189.18532332 incl
- 10.14300000 14 8.71368937 15149.52670812 123.08341362 15192.62229833 15189.18532332 incl
- 10.15400000 15 8.70427436 15220.29316832 123.37055227 15192.62045279 15189.18532332 incl
- 10.16500000 16 8.69487976 15150.77959420 123.08850310 15192.61861588 15189.18532332 incl
- 10.17600000 17 8.68550549 15114.65665066 122.94167988 15188.82123211 15185.38976783 incl
- 10.18700000 18 8.67615149 15133.89550025 123.01989880 15182.19225203 15178.76260746 incl
- 10.19800000 19 8.66681770 15302.51014268 123.70331500 15175.56328053 15172.13544709 incl
- 10.20900000 20 8.65750405 15194.39927961 123.26556405 15168.93431757 15165.50828672 incl
- 10.22000000 21 8.64821048 15166.71411115 123.15321397 15162.30536313 15158.88112635 incl
- 10.23100000 22 8.63893692 15100.00854542 122.88209205 15155.67641719 15152.25396597 incl
- 10.24200000 23 8.62968330 15023.78970838 122.57156974 15149.04747973 15145.62680560 incl
- 10.25300000 24 8.62044957 15004.39369765 122.49242302 15142.41855073 15138.99964523 incl
- 10.26400000 25 8.61123565 15058.47341243 122.71297166 15135.78963017 15132.37248486 incl
- 10.27500000 26 8.60204149 15273.42105352 123.58568304 15129.16071802 15125.74532448 incl
- 10.28600000 27 8.59286702 15183.09955003 123.21972062 15122.53181426 15119.11816411 incl
- 10.29700000 28 8.58371218 15135.00978123 123.02442758 15115.90291887 15112.49100374 incl
- 10.30800000 29 8.57457691 15163.07110169 123.13842252 15109.27403184 15105.86384337 incl
- 10.31900000 30 8.56546113 15139.97926108 123.04462305 15102.64515313 15099.23668300 incl
- 10.33000000 31 8.55636480 15021.02331838 122.56028443 15096.01628273 15092.60952262 incl
- 10.34100000 32 8.54728784 15192.28270485 123.25697832 15089.38742062 15085.98236225 incl
- 10.35200000 33 8.53823021 15080.24002049 122.80162874 15082.75856677 15079.35520188 incl
- 10.36300000 34 8.52919182 15188.95919902 123.24349556 15076.12972118 15072.72804151 incl
- 10.37400000 35 8.52017263 15153.32289625 123.09883385 15069.50088381 15066.10088113 incl
- 10.38500000 36 8.51117258 15148.77083736 123.08034302 15062.87205464 15059.47372076 incl
- 10.39600000 37 8.50219159 15173.18975225 123.17950216 15056.24323366 15052.84656039 incl
- 10.40700000 38 8.49322962 15102.87837072 122.89376864 15049.61442085 15046.21940002 incl
- 10.41800000 39 8.48428660 14918.08269346 122.13960330 15042.98561619 15039.59223965 incl
- 10.42900000 40 8.47536247 15044.61291515 122.65648338 15036.35681965 15032.96507927 incl
- 10.44000000 41 8.46645717 14993.03721335 122.44605838 15029.72803122 15026.33791890 incl
- 10.45100000 42 8.45757065 14911.40359864 122.11225818 15023.09925087 15019.71075853 incl
- 10.46200000 43 8.44870284 15133.03924530 123.01641860 15016.47047860 15013.08359816 incl
- 10.47300000 44 8.43985368 15139.49436476 123.04265262 15009.84171437 15006.45643779 incl
- 10.48400000 45 8.43102311 14930.02501549 122.18848152 15003.21295817 14999.82927741 incl
- 10.49500000 46 8.42221109 14962.44732807 122.32108293 14996.58420999 14993.20211704 incl
- 10.50600000 47 8.41341754 15029.83760472 122.59623813 14989.95546980 14986.57495667 incl
- 10.51700000 48 8.40464242 14981.16659181 122.39757592 14983.32673758 14979.94779630 incl
- 10.52800000 49 8.39588565 14973.03475799 122.36435248 14976.69801331 14973.32063592 incl
- 10.53900000 50 8.38714719 15137.01953084 123.03259540 14970.06929699 14966.69347555 incl
- 10.55000000 51 8.37842698 14980.47285942 122.39474196 14963.44058858 14960.06631518 incl
- 10.56100000 52 8.36972497 15108.45656290 122.91646172 14956.81188807 14953.43915481 incl
- 10.57200000 53 8.36104108 14970.41359227 122.35364152 14950.18319545 14946.81199444 incl
- 10.58300000 54 8.35237528 15025.56004293 122.57879116 14943.55451069 14940.18483406 incl
- 10.59400000 55 8.34372749 15083.41670123 122.81456225 14936.92583377 14933.55767369 incl
- 10.60500000 56 8.33509767 15056.40430237 122.70454068 14930.29716469 14926.93051332 incl
- 10.61600000 57 8.32648576 14832.57590283 121.78906315 14923.66850341 14920.30335295 incl
- 10.62700000 58 8.31789171 14926.93985813 122.17585628 14917.03984993 14913.67619257 incl
- 10.63800000 59 8.30931545 14836.75840893 121.80623305 14910.41120423 14907.04903220 incl
- 10.64900000 60 8.30075694 14938.44074490 122.22291416 14903.78256628 14900.42187183 incl
- 10.66000000 61 8.29221611 14987.04962225 122.42160603 14897.15393608 14893.79471146 incl
- 10.67100000 62 8.28369292 14909.27222721 122.10353077 14890.52531360 14887.16755109 incl
- 10.68200000 63 8.27518731 14653.10123700 121.04999478 14883.89669883 14880.54039071 incl
- 10.69300000 64 8.26669922 14841.50286366 121.82570691 14877.26809175 14873.91323034 incl
- 10.70400000 65 8.25822861 14887.02675486 122.01240410 14870.63949234 14867.28606997 incl
- 10.71500000 66 8.24977541 14860.12409927 121.90210867 14864.01090060 14860.65890960 incl
- 10.72600000 67 8.24133958 14897.51570359 122.05537966 14857.38231649 14854.03174922 incl
- 10.73700000 68 8.23292105 14842.69614165 121.83060429 14850.75374001 14847.40458885 incl
- 10.74800000 69 8.22451978 14755.87113530 121.47374669 14844.12517114 14840.77742848 incl
- 10.75900000 70 8.21613572 14823.47645494 121.75170001 14837.49660986 14834.15026811 incl
- 10.77000000 71 8.20776881 14826.87067352 121.76563831 14830.86805616 14827.52310774 incl
- 10.78100000 72 8.19941900 14789.36362715 121.61152753 14824.23951002 14820.89594736 incl
- 10.79200000 73 8.19108623 14834.27396707 121.79603428 14817.61097143 14814.26878699 incl
- 10.80300000 74 8.18277046 14840.67817665 121.82232216 14810.98244037 14807.64162662 incl
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- 10.85800000 79 8.14144472 14778.66936616 121.56755063 14777.83989745 14774.50582476 incl
- 10.86900000 80 8.13322984 14666.88859364 121.10693041 14771.21141124 14767.87866439 incl
- 10.88000000 81 8.12503159 14952.92961046 122.28217209 14764.58293245 14761.25150401 incl
- 10.89100000 82 8.11684993 14822.73358762 121.74864922 14757.95446107 14754.62434364 incl
- 10.90200000 83 8.10868480 14833.74826831 121.79387615 14751.32599709 14747.99718327 incl
- 10.91300000 84 8.10053616 14597.59107370 120.82049112 14744.69754048 14741.37002290 incl
- 10.92400000 85 8.09240395 14776.25363154 121.55761445 14738.06909124 14734.74286253 incl
- 10.93500000 86 8.08428814 14791.20219769 121.61908649 14731.44064935 14728.11570215 incl
- 10.94600000 87 8.07618865 14663.96007560 121.09483918 14724.81221480 14721.48854178 incl
- 10.95700000 88 8.06810546 14683.85384621 121.17695262 14718.18378756 14714.86138141 incl
- 10.96800000 89 8.06003850 14616.00713827 120.89667960 14711.55536764 14708.23422104 incl
- 10.97900000 90 8.05198773 14722.46862533 121.33618020 14704.92695501 14701.60706066 incl
- 10.99000000 91 8.04395310 14644.33318782 121.01377272 14698.29854965 14694.97990029 incl
- 11.00100000 92 8.03593457 14526.12130087 120.52435978 14691.67015157 14688.35273992 incl
- 11.01200000 93 8.02793208 14580.93634543 120.75154800 14685.04176073 14681.72557955 incl
- 11.02300000 94 8.01994559 14591.03315391 120.79334896 14678.41337714 14675.09841918 incl
- 11.03400000 95 8.01197504 14676.22350740 121.14546425 14671.78500077 14668.47125880 incl
- 11.04500000 96 8.00402040 14705.55366743 121.26645731 14665.15663161 14661.84409843 incl
- 11.05600000 97 7.99608161 14661.18265935 121.08337070 14658.52826965 14655.21693806 incl
- 11.06700000 98 7.98815862 14651.73698346 121.04435957 14651.89991488 14648.58977769 incl
- 11.07800000 99 7.98025140 14533.04246707 120.55306909 14645.27156728 14641.96261731 incl
- 11.08900000 100 7.97235988 14547.29124920 120.61215216 14638.64322684 14635.33545694 incl
- 11.10000000 101 7.96448404 14558.94504315 120.66045352 14629.27903144 14625.97243446 incl
- 11.11100000 102 7.95662381 14465.89958478 120.27426817 14619.88974352 14616.58431233 incl
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- 11.13300000 104 7.94095002 14539.69691230 120.58066558 14601.11118903 14597.80806807 incl
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- 11.30900000 120 7.81775856 14615.29237399 120.89372347 14450.88376695 14447.59811396 incl
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- 11.37500000 126 7.77254617 14318.83610001 119.66133920 14394.54894224 14391.26938117 incl
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- 11.61700000 148 7.61116992 14113.16033860 118.79882297 14187.99001098 14184.73069427 incl
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-109.01100000 9002 0.94609088 1979.50291551 44.49160500 1668.42966932 833.50553635 incl
-109.02200000 9003 0.94602612 1933.03209551 43.96626088 1665.86894973 833.81455329 incl
-109.03300000 9004 0.94596138 1853.01526121 43.04666376 1659.33557037 834.12357023 incl
-109.04400000 9005 0.94589666 1853.57403183 43.05315356 1649.50023005 834.43258717 incl
-109.05500000 9006 0.94583195 1856.39043875 43.08584963 1637.13089929 834.74160411 incl
-109.06600000 9007 0.94576726 1872.79868064 43.27584408 1623.02607720 835.05062105 incl
-109.07700000 9008 0.94570259 1791.18016669 42.32233650 1607.94907276 835.35963799 incl
-109.08800000 9009 0.94563794 1725.20323356 41.53556589 1592.57235713 835.66865493 incl
-109.09900000 9010 0.94557331 1716.85519095 41.43495132 1577.43835828 835.97767187 incl
-109.11000000 9011 0.94550869 1719.00657813 41.46090421 1562.93967340 836.28668881 incl
-109.12100000 9012 0.94544409 1713.58393844 41.39545794 1549.31847029 836.59570575 incl
-109.13200000 9013 0.94537951 1637.77371134 40.46941699 1536.68238187 836.90472269 incl
-109.14300000 9014 0.94531494 1657.91561383 40.71750992 1525.03262244 837.21373963 incl
-109.15400000 9015 0.94525039 1671.85090883 40.88827349 1514.29927256 837.52275657 incl
-109.16500000 9016 0.94518586 1653.02228480 40.65737676 1504.37853620 837.83177351 incl
-109.17600000 9017 0.94512135 1642.99048417 40.53381902 1495.16719074 838.14079045 incl
-109.18700000 9018 0.94505686 1627.14552124 40.33789188 1486.59042051 838.44980739 incl
-109.19800000 9019 0.94499238 1567.37657517 39.59010704 1478.62069277 838.75882433 incl
-109.20900000 9020 0.94492792 1598.04623133 39.97557043 1471.28705395 839.06784127 incl
-109.22000000 9021 0.94486348 1586.49405268 39.83081788 1464.67575305 839.37685821 incl
-109.23100000 9022 0.94479905 1509.92821294 38.85779475 1458.92398919 839.68587515 incl
-109.24200000 9023 0.94473464 1492.83281628 38.63719473 1454.20865774 839.99489209 incl
-109.25300000 9024 0.94467025 1501.27102014 38.74623879 1450.73147219 840.30390903 incl
-109.26400000 9025 0.94460588 1534.41242850 39.17157679 1448.70128592 840.61292597 incl
-109.27500000 9026 0.94454153 1469.14702527 38.32945376 1448.31428609 840.92194292 incl
-109.28600000 9027 0.94447719 1377.61549252 37.11624297 1449.73308495 841.23095986 incl
-109.29700000 9028 0.94441287 1489.12031855 38.58912176 1453.06631058 841.53997680 incl
-109.30800000 9029 0.94434857 1418.15439587 37.65839078 1458.35066745 841.84899374 incl
-109.31900000 9030 0.94428428 1503.77643965 38.77855644 1465.53731536 842.15801068 incl
-109.33000000 9031 0.94422001 1495.01147384 38.66537823 1474.48382695 842.46702762 incl
-109.34100000 9032 0.94415576 1445.93666852 38.02547394 1484.95218795 842.77604456 incl
-109.35200000 9033 0.94409153 1476.53416056 38.42569662 1496.61260848 843.08506150 incl
-109.36300000 9034 0.94402732 1513.36097063 38.90194045 1509.05251013 843.39407844 incl
-109.37400000 9035 0.94396312 1537.81291802 39.21495784 1521.78996473 843.70309538 incl
-109.38500000 9036 0.94389894 1565.89745335 39.57142218 1534.29097718 844.01211232 incl
-109.39600000 9037 0.94383477 1574.48660877 39.67980102 1545.99016419 844.32112926 incl
-109.40700000 9038 0.94377063 1604.41156160 40.05510656 1556.31442841 844.63014620 incl
-109.41800000 9039 0.94370650 1589.84584873 39.87287109 1564.70905614 844.93916314 incl
-109.42900000 9040 0.94364239 1618.99560945 40.23674452 1570.66522916 845.24818008 incl
-109.44000000 9041 0.94357830 1606.35827377 40.07939962 1573.74727295 845.55719702 incl
-109.45100000 9042 0.94351422 1629.41245112 40.36598136 1573.61720877 845.86621396 incl
-109.46200000 9043 0.94345016 1626.88985572 40.33472271 1570.05361947 846.17523090 incl
-109.47300000 9044 0.94338612 1628.30035325 40.35220382 1562.96186043 846.48424784 incl
-109.48400000 9045 0.94332210 1583.62753774 39.79481798 1552.37358342 846.79326478 incl
-109.49500000 9046 0.94325809 1587.15943923 39.83916966 1538.43542633 847.10228172 incl
-109.50600000 9047 0.94319410 1554.28156892 39.42437785 1521.38910619 847.41129866 incl
-109.51700000 9048 0.94313013 1558.53128962 39.47823818 1501.54716738 847.72031560 incl
-109.52800000 9049 0.94306618 1502.57358142 38.76304402 1479.26938603 848.02933254 incl
-109.53900000 9050 0.94300224 1415.52922776 37.62351961 1454.94389225 848.33834948 incl
-109.55000000 9051 0.94293832 1476.27638893 38.42234231 1428.97478188 848.64736642 incl
-109.56100000 9052 0.94287442 1427.24554987 37.77890350 1401.77530870 848.95638336 incl
-109.57200000 9053 0.94281053 1387.71880960 37.25209806 1373.76378011 849.26540030 incl
-109.58300000 9054 0.94274667 1313.81517817 36.24658850 1345.35875147 849.57441724 incl
-109.59400000 9055 0.94268282 1294.63671980 35.98106057 1316.97107484 849.88343418 incl
-109.60500000 9056 0.94261898 1294.93662534 35.98522788 1288.99222804 850.19245112 incl
-109.61600000 9057 0.94255517 1251.27987518 35.37343460 1261.78025405 850.50146806 incl
-109.62700000 9058 0.94249137 1263.76942908 35.54953486 1235.64582755 850.81048500 incl
-109.63800000 9059 0.94242759 1204.60602756 34.70743476 1210.84110851 851.11950194 incl
-109.64900000 9060 0.94236382 1150.49217554 33.91890587 1187.55329188 851.42851888 incl
-109.66000000 9061 0.94230008 1183.15017892 34.39695014 1165.90356920 851.73753582 incl
-109.67100000 9062 0.94223635 1090.10444596 33.01672979 1145.95107032 852.04655276 incl
-109.68200000 9063 0.94217264 1093.63731678 33.07018773 1127.70057666 852.35556970 incl
-109.69300000 9064 0.94210894 1135.80275823 33.70167293 1111.11248819 852.66458664 incl
-109.70400000 9065 0.94204527 1081.07000667 32.87962905 1096.11360355 852.97360358 incl
-109.71500000 9066 0.94198161 1060.01600762 32.55788703 1082.60757825 853.28262052 incl
-109.72600000 9067 0.94191796 1035.83000736 32.18431306 1070.48430650 853.59163746 incl
-109.73700000 9068 0.94185434 1018.76762568 31.91813945 1059.62782389 853.90065440 incl
-109.74800000 9069 0.94179073 1034.52556041 32.16404142 1049.92259960 854.20967135 incl
-109.75900000 9070 0.94172714 1011.76178293 31.80820308 1041.25827042 854.51868829 incl
-109.77000000 9071 0.94166357 990.33621453 31.46960779 1033.53297489 854.82770523 incl
-109.78100000 9072 0.94160001 1001.25696207 31.64264468 1026.65549689 855.13672217 incl
-109.79200000 9073 0.94153647 988.46235924 31.43982123 1020.54644116 855.44573911 incl
-109.80300000 9074 0.94147295 986.09889595 31.40221164 1015.13865524 855.75475605 incl
-109.81400000 9075 0.94140945 984.89376385 31.38301712 1010.37709188 856.06377299 incl
-109.82500000 9076 0.94134596 1007.26972532 31.73751290 1006.21827952 856.37278993 incl
-109.83600000 9077 0.94128249 983.90184118 31.36720965 1002.62954030 856.68180687 incl
-109.84700000 9078 0.94121904 971.38867116 31.16710880 999.58806474 856.99082381 incl
-109.85800000 9079 0.94115560 943.75871736 30.72065620 997.07992419 857.29984075 incl
-109.86900000 9080 0.94109218 913.85956807 30.23011029 995.09907379 857.60885769 incl
-109.88000000 9081 0.94102878 918.04383933 30.29923826 993.64637340 857.91787463 incl
-109.89100000 9082 0.94096540 1004.89144920 31.70002286 992.72863160 858.22689157 incl
-109.90200000 9083 0.94090203 901.94406070 30.03238353 992.35765903 858.53590851 incl
-109.91300000 9084 0.94083868 935.85059876 30.59167532 992.34422860 858.63985057 incl
-109.92400000 9085 0.94077535 922.20392073 30.36781060 992.80833906 858.63985057 incl
-109.93500000 9086 0.94071203 952.43606002 30.86156283 993.87470459 858.63985057 incl
-109.94600000 9087 0.94064874 984.57828277 31.37799042 995.56476330 858.63985057 incl
-109.95700000 9088 0.94058546 930.04230746 30.49659501 997.89922423 858.63985057 incl
-109.96800000 9089 0.94052219 936.72687745 30.60599414 1000.89650477 858.63985057 incl
-109.97900000 9090 0.94045895 946.99581212 30.77329706 1004.57100546 858.63985057 incl
-109.99000000 9091 0.94039572 958.85300539 30.96535169 1008.93124716 858.63985057 incl
-
-loop_
-_pd_background.id
-_pd_background.line_segment_X
-_pd_background.line_segment_intensity
- 10_1697 10.16970000 15189.18532332
- 11_0891 11.08910000 14635.27521003
- 11_867 11.86700000 13971.36428218
- 12_81 12.81000000 12503.44223499
- 13_6351 13.63510000 10944.85449576
- 14_743 14.74300000 8586.09993822
- 16_016 16.01600000 6797.29219639
- 17_0533 17.05330000 5830.98615009
- 18_562 18.56200000 4926.24213442
- 20_4715 20.47150000 4125.68110830
- 22_4281 22.42810000 3437.82295277
- 23_371 23.37100000 3148.94439108
- 24_9741 24.97410000 2811.94154436
- 26_6007 26.60070000 2485.86408125
- 29_4295 29.42950000 2026.63486402
- 31_5012 31.50120000 1722.60049891
- 33_8586 33.85860000 1455.26537663
- 36_8053 36.80530000 1284.82481438
- 38_8798 38.87980000 1162.69961728
- 41_2371 41.23710000 1083.23944649
- 42_7459 42.74590000 1018.61376931
- 45_6921 45.69210000 917.59117672
- 47_6629 47.66290000 885.38793262
- 49_115 49.11500000 852.17575900
- 50_4635 50.46350000 871.10944511
- 51_8897 51.88970000 816.72026945
- 53_4456 53.44560000 794.96513744
- 55_0273 55.02730000 781.41205208
- 56_7907 56.79070000 742.50117216
- 60_0495 60.04950000 756.56396137
- 61_5111 61.51110000 772.79372048
- 62_9962 62.99620000 752.52957528
- 65_5658 65.56580000 727.77603323
- 67_1924 67.19240000 704.65546313
- 68_984 68.98400000 679.86459993
- 71_0113 71.01130000 712.03315358
- 75_7704 75.77040000 694.66149644
- 79_7779 79.77790000 699.29493058
- 81_1924 81.19240000 709.24757675
- 82_6775 82.67750000 699.19084144
- 85_1056 85.10560000 722.84067805
- 88_5002 88.50020000 712.65532372
- 91_7586 91.75860000 726.38940151
- 93_885 93.88500000 747.15559825
- 98_1377 98.13770000 747.12413863
- 99_8232 99.82320000 753.56915954
- 103_4795 103.47950000 781.42780553
- 107_2654 107.26540000 784.46735718
- 109_9057 109.90570000 858.63985057
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_joint/project.cif b/tmp/hep7c/hep7c_joint/project.cif
deleted file mode 100644
index e1fd6a2ac..000000000
--- a/tmp/hep7c/hep7c_joint/project.cif
+++ /dev/null
@@ -1,5 +0,0 @@
-_project.id hep7c_joint
-_project.title 'Untitled Project'
-_project.description 'LaM7O3 structure refinement using X-ray data.'
-_project.created '08 Apr 2026 12:59:28'
-_project.last_modified '08 Apr 2026 12:59:28'
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_joint/structures/lam7o3.cif b/tmp/hep7c/hep7c_joint/structures/lam7o3.cif
deleted file mode 100644
index 9f1d056d4..000000000
--- a/tmp/hep7c/hep7c_joint/structures/lam7o3.cif
+++ /dev/null
@@ -1,32 +0,0 @@
-data_lam7o3
-
-_cell.length_a 5.49665095(10751)
-_cell.length_b 7.78053965(15137)
-_cell.length_c 5.52407872(10659)
-_cell.angle_alpha 90.00000000
-_cell.angle_beta 90.00000000
-_cell.angle_gamma 90.00000000
-
-_space_group.name_H-M_alt "P n m a"
-_space_group.IT_coordinate_system_code abc
-
-loop_
-_atom_site.label
-_atom_site.type_symbol
-_atom_site.fract_x
-_atom_site.fract_y
-_atom_site.fract_z
-_atom_site.Wyckoff_letter
-_atom_site.occupancy
-_atom_site.B_iso_or_equiv
-_atom_site.adp_type
- La La 0.47668115(4754) 0.25000000 0.00399796(13145) c 1.00000000 1.02973122(604576) Biso
- Ti Ti 0.00000000 0.00000000 0.00000000 a 0.14286000 0.74882217(1095727) Biso
- Cr Cr 0.00000000 0.00000000 0.00000000 a 0.14286000 0.74882217 Biso
- Mn Mn 0.00000000 0.00000000 0.00000000 a 0.14286000 0.74882217 Biso
- Fe Fe 0.00000000 0.00000000 0.00000000 a 0.14286000 0.74882217 Biso
- Co Co 0.00000000 0.00000000 0.00000000 a 0.14286000 0.74882217 Biso
- Ni Ni 0.00000000 0.00000000 0.00000000 a 0.14286000 0.74882217 Biso
- Cu Cu 0.00000000 0.00000000 0.00000000 a 0.14286000 0.74882217 Biso
- O1 O 0.50615751(55624) 0.25000000 0.56958971(73032) c 1.00000000 0.71784590(4311509) Biso
- O2 O 0.21862099(68613) 0.03244670(44314) 0.27607705(68595) d 1.00000000 0.71784590 Biso
\ No newline at end of file
diff --git a/tmp/hep7c/hep7c_joint/summary.cif b/tmp/hep7c/hep7c_joint/summary.cif
deleted file mode 100644
index ccc4df039..000000000
--- a/tmp/hep7c/hep7c_joint/summary.cif
+++ /dev/null
@@ -1 +0,0 @@
-To be added...
\ No newline at end of file
diff --git a/tmp/unsorted/Untitled.ipynb b/tmp/unsorted/Untitled.ipynb
deleted file mode 100644
index 7bdab91d3..000000000
--- a/tmp/unsorted/Untitled.ipynb
+++ /dev/null
@@ -1,567 +0,0 @@
-{
- "cells": [
- {
- "cell_type": "code",
- "execution_count": 1,
- "id": "7ce64639-5512-494f-921f-389ad26c5740",
- "metadata": {},
- "outputs": [
- {
- "data": {
- "text/html": [
- "Hello world\n",
- "AAAAAAAA\n",
- "
\n"
- ],
- "text/plain": [
- "Hello \u001b[1;34mworld\u001b[0m\n",
- "AAAAAAAA\n"
- ]
- },
- "metadata": {},
- "output_type": "display_data"
- }
- ],
- "source": [
- "from rich.console import Console\n",
- "\n",
- "console = Console(force_jupyter=True) # 👈\n",
- "console.print(\"Hello [bold blue]world[/]\\nAAAAAAAA\")"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 2,
- "id": "fc8d40ec-4b9d-4ffa-90a8-c8ad386df434",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[1;36m1\u001b[0m Hello \u001b[1;34mworld\u001b[0m\n",
- "\u001b[1;36m2\u001b[0m Hello \u001b[38;5;244mworld\u001b[0m\n",
- "\u001b[1;36m3\u001b[0m Hello \u001b[38;5;249mworld\u001b[0m\n",
- "\u001b[1;36m4\u001b[0m Hello \u001b[2;37mworld\u001b[0m\n",
- "\u001b[1;36m5\u001b[0m Hello \u001b[2;30mworld\u001b[0m\n",
- "\u001b[1;36m6\u001b[0m Hello \u001b[2mworld\u001b[0m\n",
- "\u001b[1;36m7\u001b[0m Hello world\n",
- "\n",
- "\u001b[1;36m6\u001b[0m Hello \u001b[2;38;5;244mdim grey50\u001b[0m\n",
- "\u001b[1;36m6\u001b[0m Hello \u001b[38;5;244mgrey50\u001b[0m\n",
- "\u001b[1;36m7\u001b[0m Hello bright grey50\n"
- ]
- }
- ],
- "source": [
- "from rich.console import Console\n",
- "\n",
- "console = Console(force_jupyter=False) # 👈\n",
- "console.print(\"1 Hello [bold blue]world[/]\")\n",
- "console.print(\"2 Hello [grey50]world[/]\")\n",
- "console.print(\"3 Hello [grey70]world[/]\")\n",
- "console.print(\"4 Hello [dim white]world[/]\")\n",
- "console.print(\"5 Hello [dim black]world[/]\")\n",
- "console.print(\"6 Hello [dim]world[/]\")\n",
- "console.print(\"7 Hello [bright]world[/]\")\n",
- "print()\n",
- "console.print(\"6 Hello [dim grey50]dim grey50[/]\")\n",
- "console.print(\"6 Hello [grey50]grey50[/]\")\n",
- "console.print(\"7 Hello [bright grey50]bright grey50[/]\")\n"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 3,
- "id": "40231304-bf01-48b9-be64-0b6798125d48",
- "metadata": {},
- "outputs": [
- {
- "data": {
- "text/html": [
- "Hello world\n",
- "AAAAAAAA\n",
- "
\n"
- ],
- "text/plain": [
- "Hello \u001b[1;34mworld\u001b[0m\n",
- "AAAAAAAA\n"
- ]
- },
- "metadata": {},
- "output_type": "display_data"
- },
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "truecolor\n",
- "False\n"
- ]
- }
- ],
- "source": [
- "from rich.console import Console\n",
- "\n",
- "console = Console(force_terminal=False) # 👈\n",
- "console.print(\"Hello [bold blue]world[/]\\nAAAAAAAA\")\n",
- "print(console.color_system)\n",
- "print(console.is_terminal) "
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 4,
- "id": "61d773d3-1863-4d24-80b0-d523451be009",
- "metadata": {},
- "outputs": [],
- "source": [
- "import sys, os\n",
- "sys.path.insert(0, \"src\")\n",
- "os.chdir(\"/Users/andrewsazonov/Development/github.com/EasyScience/diffraction-lib\")\n",
- "#import easydiffraction as ed"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 3,
- "id": "9019701a-9e14-4d36-8d0e-d1ad8d6fa93c",
- "metadata": {},
- "outputs": [],
- "source": [
- "project = ed.Project()"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 1,
- "id": "592db368-51ca-41fa-9f06-c6778435d79c",
- "metadata": {},
- "outputs": [],
- "source": [
- "import easydiffraction as ed"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 4,
- "id": "e3a3524126508069",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- " \u001b[1;34mSupported plotter engines\u001b[0m \n"
- ]
- },
- {
- "data": {
- "text/html": [
- "\n",
- " \n",
- " \n",
- " | \n",
- " Engine | \n",
- " Description | \n",
- "
\n",
- " \n",
- " \n",
- " \n",
- " | 1 | \n",
- " asciichartpy | \n",
- " Console ASCII line charts | \n",
- "
\n",
- " \n",
- " | 2 | \n",
- " plotly | \n",
- " Interactive browser-based graphing library | \n",
- "
\n",
- " \n",
- "
"
- ],
- "text/plain": [
- ""
- ]
- },
- "metadata": {},
- "output_type": "display_data"
- }
- ],
- "source": [
- "project.plotter.show_supported_engines()\n",
- "#project.plotter.show_config()"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 5,
- "id": "cf5ca4a5-3dfe-4b47-a722-35825a2a9e68",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- " \u001b[1;34mSupported engines\u001b[0m \n"
- ]
- },
- {
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- "\u001b[31m│\u001b[0m \u001b[31m❱ \u001b[0m31 \u001b[2m│ │ \u001b[0m\u001b[94mreturn\u001b[0m \u001b[1;4mBox(\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m32 \u001b[0m\u001b[2;90m│ │ │ \u001b[0m\u001b[1;4;33m\"\"\"\\\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m33 \u001b[0m\u001b[2;33m│ │ │ │ \u001b[0m\u001b[1;4;33m┌──┐\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m34 \u001b[0m\u001b[2;33m│ │ │ │ \u001b[0m\u001b[1;4;33m│ │\u001b[0m \u001b[31m│\u001b[0m\n",
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- "\u001b[31m│\u001b[0m \u001b[2m/Users/andrewsazonov/Development/github.com/easyscience/diffraction-lib/.pixi/envs/default/lib/p\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2mython3.13/site-packages/rich/\u001b[0m\u001b[1mbox.py\u001b[0m:30 in __init__ \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 27 \u001b[0m\u001b[2m│ \u001b[0m\u001b[94mdef\u001b[0m\u001b[90m \u001b[0m\u001b[92m__init__\u001b[0m(\u001b[96mself\u001b[0m, box: \u001b[96mstr\u001b[0m, *, ascii: \u001b[96mbool\u001b[0m = \u001b[94mFalse\u001b[0m) -> \u001b[94mNone\u001b[0m: \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 28 \u001b[0m\u001b[2m│ │ \u001b[0m\u001b[96mself\u001b[0m._box = box \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 29 \u001b[0m\u001b[2m│ │ \u001b[0m\u001b[96mself\u001b[0m.ascii = ascii \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m❱ \u001b[0m 30 \u001b[2m│ │ \u001b[0m\u001b[1;4mline1, line2, line3, line4, line5, line6, line7, line8\u001b[0m = box.splitlines() \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 31 \u001b[0m\u001b[2m│ │ \u001b[0m\u001b[2m# top\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 32 \u001b[0m\u001b[2m│ │ \u001b[0m\u001b[96mself\u001b[0m.top_left, \u001b[96mself\u001b[0m.top, \u001b[96mself\u001b[0m.top_divider, \u001b[96mself\u001b[0m.top_right = \u001b[96miter\u001b[0m(line1) \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 33 \u001b[0m\u001b[2m│ │ \u001b[0m\u001b[2m# head\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m╰──────────────────────────────────────────────────────────────────────────────────────────────────╯\u001b[0m\n",
- "\u001b[1;91mValueError: \u001b[0mtoo many values to unpack \u001b[1m(\u001b[0mexpected \u001b[1;36m8\u001b[0m\u001b[1m)\u001b[0m\n"
- ]
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diff --git a/tmp/unsorted/Untitled0.ipynb b/tmp/unsorted/Untitled0.ipynb
deleted file mode 100644
index b8f6e58ba..000000000
--- a/tmp/unsorted/Untitled0.ipynb
+++ /dev/null
@@ -1,492 +0,0 @@
-{
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- "cell_type": "code",
- "execution_count": 1,
- "id": "2b4ff90d-5a58-4202-ac2a-874168a2c6a2",
- "metadata": {},
- "outputs": [],
- "source": [
- "from easydiffraction.sample_models.categories.atom_sites import AtomSite\n",
- "from easydiffraction.sample_models.categories.cell import Cell\n",
- "from easydiffraction.sample_models.categories.space_group import SpaceGroup"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 46,
- "id": "1100c5b2-e00c-4513-bd2e-e30742d47e67",
- "metadata": {},
- "outputs": [],
- "source": [
- "from easydiffraction.utils.logging import Logger\n",
- "\n",
- "Logger.configure(\n",
- " level=Logger.Level.WARNING,\n",
- " mode=Logger.Mode.VERBOSE,\n",
- " reaction=Logger.Reaction.WARN,\n",
- ")"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 47,
- "id": "a1a30af4-91c9-4015-9c96-a571fd1a711a",
- "metadata": {
- "scrolled": true
- },
- "outputs": [],
- "source": [
- "s1 = AtomSite(label='La', type_symbol='La')"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 48,
- "id": "5f8217f7-e8cf-4202-8369-ced7438657f2",
- "metadata": {},
- "outputs": [],
- "source": [
- "s1.fract_x.value = 1.234"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 49,
- "id": "4c9cf2fe-7f72-4b9d-a574-5eb8c40223c4",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Type mismatch for \u001b[1m<\u001b[0m\u001b[1;95matom_site.La.fract_x\u001b[0m\u001b[1m>\u001b[0m. Expected `numeric`, got `str` \u001b[1m(\u001b[0m\u001b[32m'xyz'\u001b[0m\u001b[1m)\u001b[0m. Keeping current \u001b[1;36m1.234\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "s1.fract_x.value = 'xyz'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 17,
- "id": "cba23ca5-a865-428b-b1c8-90e38787e593",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Type mismatch for \u001b[1m<\u001b[0m\u001b[1;95matom_site.La.fract_x\u001b[0m\u001b[1m>\u001b[0m. Expected `numeric`, got `str` \u001b[1m(\u001b[0m\u001b[32m'qwe'\u001b[0m\u001b[1m)\u001b[0m. Keeping current \u001b[1;36m1.234\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "s1.fract_x = 'qwe'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 18,
- "id": "3ba30971-177b-40e4-b477-e79a00341f87",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Type mismatch for \u001b[1m<\u001b[0m\u001b[1;95mfract_x\u001b[0m\u001b[1m>\u001b[0m. Expected `numeric`, got `str` \u001b[1m(\u001b[0m\u001b[32m'uuuu'\u001b[0m\u001b[1m)\u001b[0m. Using default \u001b[1;36m0.0\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "s1 = AtomSite(label='Si', type_symbol='Si', fract_x='uuuu')"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 19,
- "id": "992966e7-6bb7-4bc7-bbff-80acfea6fd2c",
- "metadata": {},
- "outputs": [],
- "source": [
- "s1.fract_x.free = True"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 20,
- "id": "50ef6ebd-097d-4df2-93dc-39243bdba6fd",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Type mismatch for \u001b[1m<\u001b[0m\u001b[1;95matom_site.Si.fract_x.free\u001b[0m\u001b[1m>\u001b[0m. Expected `bool`, got `str` \u001b[1m(\u001b[0m\u001b[32m'abc'\u001b[0m\u001b[1m)\u001b[0m. Keeping current \u001b[3;92mTrue\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "s1.fract_x.free = 'abc'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 21,
- "id": "2c46e9ca-f68d-4b71-b783-6660f357322c",
- "metadata": {},
- "outputs": [],
- "source": [
- "c = Cell()"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 23,
- "id": "8e3fee6f-dc71-49a0-bf67-6f85f4ba83cd",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Value mismatch for \u001b[1m<\u001b[0m\u001b[1;95mlength_b\u001b[0m\u001b[1m>\u001b[0m. Provided \u001b[1;36m-8.8\u001b[0m outside \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m1000\u001b[0m\u001b[1m]\u001b[0m. Using default \u001b[1;36m10.0\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c = Cell(length_b=-8.8)"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 24,
- "id": "749e3f57-1097-4939-b853-4c67148fb831",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Type mismatch for \u001b[1m<\u001b[0m\u001b[1;95mlength_b\u001b[0m\u001b[1m>\u001b[0m. Expected `numeric`, got `str` \u001b[1m(\u001b[0m\u001b[32m'7.7'\u001b[0m\u001b[1m)\u001b[0m. Using default \u001b[1;36m10.0\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c = Cell(length_b='7.7')"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 25,
- "id": "f06c5fa7-372c-4d76-b749-634d92fe6d11",
- "metadata": {},
- "outputs": [],
- "source": [
- "c = Cell(length_b=6.6)"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 26,
- "id": "70fd1bf8-e7a3-4576-bed2-b60edf8a8097",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Value mismatch for \u001b[1m<\u001b[0m\u001b[1;95mcell.length_b\u001b[0m\u001b[1m>\u001b[0m. Provided \u001b[1;36m-5.5\u001b[0m outside \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m1000\u001b[0m\u001b[1m]\u001b[0m. Keeping current \u001b[1;36m6.6\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c.length_b.value = -5.5"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 27,
- "id": "b1277593-dea1-44c9-ac7e-d113f4ee3fda",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Value mismatch for \u001b[1m<\u001b[0m\u001b[1;95mcell.length_b\u001b[0m\u001b[1m>\u001b[0m. Provided \u001b[1;36m-4.4\u001b[0m outside \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m1000\u001b[0m\u001b[1m]\u001b[0m. Keeping current \u001b[1;36m6.6\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c.length_b = -4.4"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 28,
- "id": "e174a5cf-2653-431b-a665-f88a8e4423f0",
- "metadata": {},
- "outputs": [],
- "source": [
- "c.length_b = 3.3"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 29,
- "id": "9b429e1d-eabd-4e35-a3b7-1a9b752bb4f1",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Value mismatch for \u001b[1m<\u001b[0m\u001b[1;95mcell.length_b\u001b[0m\u001b[1m>\u001b[0m. Provided \u001b[1;36m2222.2\u001b[0m outside \u001b[1m[\u001b[0m\u001b[1;36m0\u001b[0m, \u001b[1;36m1000\u001b[0m\u001b[1m]\u001b[0m. Keeping current \u001b[1;36m3.3\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c.length_b = 2222.2"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 30,
- "id": "65d2c0fb-8e35-493c-a3e3-24421e9326bb",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Type mismatch for \u001b[1m<\u001b[0m\u001b[1;95mcell.length_b.free\u001b[0m\u001b[1m>\u001b[0m. Expected `bool`, got `str` \u001b[1m(\u001b[0m\u001b[32m'qwe'\u001b[0m\u001b[1m)\u001b[0m. Keeping current \u001b[3;91mFalse\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c.length_b.free = 'qwe'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 31,
- "id": "4475ed9b-74d1-4080-8e57-0099b35e94f5",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Unknown attribute \u001b[32m'fre'\u001b[0m of \u001b[1m<\u001b[0m\u001b[1;95mcell.length_b\u001b[0m\u001b[1m>\u001b[0m. Did you mean \u001b[32m'free'\u001b[0m? \n"
- ]
- }
- ],
- "source": [
- "c.length_b.fre = 'fre'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 32,
- "id": "e3d37a6d-9ec8-4d96-8f95-ce7b67e65f36",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Unknown attribute \u001b[32m'qwe'\u001b[0m of \u001b[1m<\u001b[0m\u001b[1;95mcell.length_b\u001b[0m\u001b[1m>\u001b[0m. Allowed writable: \u001b[32m'fit_max'\u001b[0m, \u001b[32m'fit_min'\u001b[0m, \u001b[32m'free'\u001b[0m, \u001b[32m'uncertainty'\u001b[0m, \n",
- " \u001b[32m'value'\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c.length_b.qwe = 'qwe'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 33,
- "id": "f108a56d-775c-4d4e-aedf-ecc4ead28178",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Cannot modify read-only attribute \u001b[32m'description'\u001b[0m of \u001b[1m<\u001b[0m\u001b[1;95mcell.length_b\u001b[0m\u001b[1m>\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c.length_b.description = 'desc'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 34,
- "id": "382d6221-0074-4ec8-84a8-ec51e117420a",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Unknown attribute \u001b[32m'qwe'\u001b[0m of \u001b[1m<\u001b[0m\u001b[1;95mcell\u001b[0m\u001b[1m>\u001b[0m. Allowed writable: \u001b[32m'angle_alpha'\u001b[0m, \u001b[32m'angle_beta'\u001b[0m, \u001b[32m'angle_gamma'\u001b[0m, \u001b[32m'length_a'\u001b[0m, \n",
- " \u001b[32m'length_b'\u001b[0m, \u001b[32m'length_c'\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "c.qwe = 'qwe'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 35,
- "id": "7bf7bac1-79ce-45df-a2a8-c4b090359292",
- "metadata": {},
- "outputs": [],
- "source": [
- "sg = SpaceGroup()"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 36,
- "id": "5c30d269-5167-4598-ac57-66715673d9b0",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Value mismatch for \u001b[1m<\u001b[0m\u001b[1;95mname_h_m\u001b[0m\u001b[1m>\u001b[0m. Provided \u001b[32m'qwe'\u001b[0m is unknown. \u001b[1m(\u001b[0m\u001b[1;36m230\u001b[0m allowed values not listed here\u001b[1m)\u001b[0m. Using default \n",
- " \u001b[32m'P 1'\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "sg = SpaceGroup(name_h_m='qwe')"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 37,
- "id": "c99fcf63-9536-4ea6-a30a-96367bb4aacb",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Value mismatch for \u001b[1m<\u001b[0m\u001b[1;95mname_h_m\u001b[0m\u001b[1m>\u001b[0m. Provided \u001b[32m'P n m'\u001b[0m is unknown. \u001b[1m(\u001b[0m\u001b[1;36m230\u001b[0m allowed values not listed here\u001b[1m)\u001b[0m. Using default\n",
- " \u001b[32m'P 1'\u001b[0m. \n",
- "\u001b[33mWARNING \u001b[0m Value mismatch for \u001b[1m<\u001b[0m\u001b[1;95mit_coordinate_system_code\u001b[0m\u001b[1m>\u001b[0m. Provided \u001b[32m'cab'\u001b[0m is unknown. Allowed values: \u001b[32m''\u001b[0m. Using default \n",
- " \u001b[32m''\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "sg = SpaceGroup(name_h_m='P n m', it_coordinate_system_code='cab')"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 38,
- "id": "c2d7509e-a49b-4c2b-aa45-76a97de0761e",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Value mismatch for \u001b[1m<\u001b[0m\u001b[1;95mit_coordinate_system_code\u001b[0m\u001b[1m>\u001b[0m. Provided \u001b[32m'cabd'\u001b[0m is unknown. Allowed values: \u001b[32m'-cba'\u001b[0m, \u001b[32m'a-cb'\u001b[0m, \n",
- " \u001b[32m'abc'\u001b[0m, \u001b[32m'ba-c'\u001b[0m, \u001b[32m'bca'\u001b[0m, \u001b[32m'cab'\u001b[0m. Using default \u001b[32m'abc'\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "sg = SpaceGroup(name_h_m='P n m a', it_coordinate_system_code='cabd')"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 39,
- "id": "07db2ef2-58f3-4b46-8223-a2067254db51",
- "metadata": {},
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "\u001b[33mWARNING \u001b[0m Type mismatch for \u001b[1m<\u001b[0m\u001b[1;95mspace_group.name_h_m\u001b[0m\u001b[1m>\u001b[0m. Expected `string`, got `float` \u001b[1m(\u001b[0m\u001b[1;36m34.9\u001b[0m\u001b[1m)\u001b[0m. Keeping current \u001b[32m'P n m a'\u001b[0m. \n"
- ]
- }
- ],
- "source": [
- "sg.name_h_m = 34.9"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": null,
- "id": "6934d72d-01a7-41e3-8684-5a1c6106e933",
- "metadata": {},
- "outputs": [],
- "source": [
- "sg.name_h_m = 'P 1'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": null,
- "id": "a8a152ec-5a11-4c38-bca4-7a4230218f34",
- "metadata": {},
- "outputs": [],
- "source": [
- "sg.name_h_m = 'P n m a'"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": null,
- "id": "6626a960-6390-4e76-8f27-dc2cebbdd123",
- "metadata": {},
- "outputs": [],
- "source": []
- },
- {
- "cell_type": "code",
- "execution_count": null,
- "id": "cb299acb-0920-43f3-be25-c432544e1198",
- "metadata": {},
- "outputs": [],
- "source": []
- }
- ],
- "metadata": {
- "kernelspec": {
- "display_name": "Python (Pixi)",
- "language": "python",
- "name": "pixi-kernel-python3"
- },
- "language_info": {
- "codemirror_mode": {
- "name": "ipython",
- "version": 3
- },
- "file_extension": ".py",
- "mimetype": "text/x-python",
- "name": "python",
- "nbconvert_exporter": "python",
- "pygments_lexer": "ipython3",
- "version": "3.13.7"
- }
- },
- "nbformat": 4,
- "nbformat_minor": 5
-}
diff --git a/tmp/unsorted/Untitled1.ipynb b/tmp/unsorted/Untitled1.ipynb
deleted file mode 100644
index 6ebdcb979..000000000
--- a/tmp/unsorted/Untitled1.ipynb
+++ /dev/null
@@ -1,149 +0,0 @@
-{
- "cells": [
- {
- "cell_type": "code",
- "execution_count": 1,
- "id": "e7e00e10-ee5c-48cb-87f0-a34f8162a39d",
- "metadata": {},
- "outputs": [],
- "source": [
- "from easydiffraction import SampleModelFactory"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 2,
- "id": "8aadcc06-0b34-40ea-a921-b326d2aa83e1",
- "metadata": {},
- "outputs": [],
- "source": [
- "from easydiffraction.utils.logging import Logger\n",
- "\n",
- "Logger.configure(\n",
- " level=Logger.Level.WARNING,\n",
- " mode=Logger.Mode.VERBOSE,\n",
- " reaction=Logger.Reaction.WARN,\n",
- ")"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 3,
- "id": "26c42a06-7efc-468a-9c57-640447900d83",
- "metadata": {},
- "outputs": [
- {
- "data": {
- "text/html": [
- "╭─────────────────────────────── Traceback (most recent call last) ────────────────────────────────╮\n",
- "│ in <module>:1 │\n",
- "│ │\n",
- "│ ❱ 1 model = SampleModelFactory.create(name='name', cif_path='path') │\n",
- "│ 2 │\n",
- "│ │\n",
- "│ /Users/andrewsazonov/Development/github.com/easyscience/diffraction-lib/src/easydiffraction/samp │\n",
- "│ le_models/sample_model/factory.py:28 in create │\n",
- "│ │\n",
- "│ 25 │ │ \"\"\" │\n",
- "│ 26 │ │ # Check for valid argument combinations │\n",
- "│ 27 │ │ user_args = {k for k, v in kwargs.items() if v is not None} │\n",
- "│ ❱ 28 │ │ cls._validate_args(user_args, cls._ALLOWED_ARG_SPECS, cls.__name__) │\n",
- "│ 29 │ │ │\n",
- "│ 30 │ │ if 'cif_path' in kwargs: │\n",
- "│ 31 │ │ │ return cls._create_from_cif_path(kwargs['cif_path']) │\n",
- "│ │\n",
- "│ /Users/andrewsazonov/Development/github.com/easyscience/diffraction-lib/src/easydiffraction/core │\n",
- "│ /factory.py:29 in _validate_args │\n",
- "│ │\n",
- "│ 26 │ │ │ │ combos.append(f'({req}[, {opt}])') │\n",
- "│ 27 │ │ │ else: │\n",
- "│ 28 │ │ │ │ combos.append(f'({req})') │\n",
- "│ ❱ 29 │ │ raise ValueError( │\n",
- "│ 30 │ │ │ f'Invalid argument combination for {factory_name} creation.\\n' │\n",
- "│ 31 │ │ │ f'Provided: {sorted(present)}\\n' │\n",
- "│ 32 │ │ │ f'Allowed combinations:\\n ' + '\\n '.join(combos) │\n",
- "╰──────────────────────────────────────────────────────────────────────────────────────────────────╯\n",
- "ValueError: Invalid argument combination for SampleModelFactory creation.\n",
- "Provided: ['cif_path', 'name']\n",
- "Allowed combinations:\n",
- " (name)\n",
- " (cif_path)\n",
- " (cif_str)\n",
- "\n"
- ],
- "text/plain": [
- "\u001b[31m╭─\u001b[0m\u001b[31m──────────────────────────────\u001b[0m\u001b[31m \u001b[0m\u001b[1;31mTraceback \u001b[0m\u001b[1;2;31m(most recent call last)\u001b[0m\u001b[31m \u001b[0m\u001b[31m───────────────────────────────\u001b[0m\u001b[31m─╮\u001b[0m\n",
- "\u001b[31m│\u001b[0m in :1 \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m❱ \u001b[0m1 model = \u001b[1;4mSampleModelFactory.create(name=\u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4;33mname\u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4m, cif_path=\u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4;33mpath\u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4m)\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m2 \u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m/Users/andrewsazonov/Development/github.com/easyscience/diffraction-lib/src/easydiffraction/samp\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2mle_models/sample_model/\u001b[0m\u001b[1mfactory.py\u001b[0m:28 in create \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 25 \u001b[0m\u001b[2;33m│ │ \u001b[0m\u001b[33m\"\"\"\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 26 \u001b[0m\u001b[2m│ │ \u001b[0m\u001b[2m# Check for valid argument combinations\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 27 \u001b[0m\u001b[2m│ │ \u001b[0muser_args = {k \u001b[94mfor\u001b[0m k, v \u001b[95min\u001b[0m kwargs.items() \u001b[94mif\u001b[0m v \u001b[95mis\u001b[0m \u001b[95mnot\u001b[0m \u001b[94mNone\u001b[0m} \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m❱ \u001b[0m 28 \u001b[2m│ │ \u001b[0m\u001b[1;4;96mcls\u001b[0m\u001b[1;4m._validate_args(user_args, \u001b[0m\u001b[1;4;96mcls\u001b[0m\u001b[1;4m._ALLOWED_ARG_SPECS, \u001b[0m\u001b[1;4;96mcls\u001b[0m\u001b[1;4m.\u001b[0m\u001b[1;4;91m__name__\u001b[0m\u001b[1;4m)\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 29 \u001b[0m\u001b[2m│ │ \u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 30 \u001b[0m\u001b[2m│ │ \u001b[0m\u001b[94mif\u001b[0m \u001b[33m'\u001b[0m\u001b[33mcif_path\u001b[0m\u001b[33m'\u001b[0m \u001b[95min\u001b[0m kwargs: \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m 31 \u001b[0m\u001b[2m│ │ │ \u001b[0m\u001b[94mreturn\u001b[0m \u001b[96mcls\u001b[0m._create_from_cif_path(kwargs[\u001b[33m'\u001b[0m\u001b[33mcif_path\u001b[0m\u001b[33m'\u001b[0m]) \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m/Users/andrewsazonov/Development/github.com/easyscience/diffraction-lib/src/easydiffraction/core\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m/\u001b[0m\u001b[1mfactory.py\u001b[0m:29 in _validate_args \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m26 \u001b[0m\u001b[2m│ │ │ │ \u001b[0mcombos.append(\u001b[33mf\u001b[0m\u001b[33m'\u001b[0m\u001b[33m(\u001b[0m\u001b[33m{\u001b[0mreq\u001b[33m}\u001b[0m\u001b[33m[, \u001b[0m\u001b[33m{\u001b[0mopt\u001b[33m}\u001b[0m\u001b[33m])\u001b[0m\u001b[33m'\u001b[0m) \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m27 \u001b[0m\u001b[2m│ │ │ \u001b[0m\u001b[94melse\u001b[0m: \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m28 \u001b[0m\u001b[2m│ │ │ │ \u001b[0mcombos.append(\u001b[33mf\u001b[0m\u001b[33m'\u001b[0m\u001b[33m(\u001b[0m\u001b[33m{\u001b[0mreq\u001b[33m}\u001b[0m\u001b[33m)\u001b[0m\u001b[33m'\u001b[0m) \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[31m❱ \u001b[0m29 \u001b[2m│ │ \u001b[0m\u001b[1;4;94mraise\u001b[0m\u001b[1;4m \u001b[0m\u001b[1;4;96mValueError\u001b[0m\u001b[1;4m(\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m30 \u001b[0m\u001b[2m│ │ │ \u001b[0m\u001b[1;4;33mf\u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4;33mInvalid argument combination for \u001b[0m\u001b[1;4;33m{\u001b[0m\u001b[1;4mfactory_name\u001b[0m\u001b[1;4;33m}\u001b[0m\u001b[1;4;33m creation.\u001b[0m\u001b[1;4;33m\\n\u001b[0m\u001b[1;4;33m'\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m31 \u001b[0m\u001b[2m│ │ │ \u001b[0m\u001b[1;4;33mf\u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4;33mProvided: \u001b[0m\u001b[1;4;33m{\u001b[0m\u001b[1;4;96msorted\u001b[0m\u001b[1;4m(present)\u001b[0m\u001b[1;4;33m}\u001b[0m\u001b[1;4;33m\\n\u001b[0m\u001b[1;4;33m'\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m│\u001b[0m \u001b[2m32 \u001b[0m\u001b[2m│ │ │ \u001b[0m\u001b[1;4;33mf\u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4;33mAllowed combinations:\u001b[0m\u001b[1;4;33m\\n\u001b[0m\u001b[1;4;33m \u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4m + \u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4;33m\\n\u001b[0m\u001b[1;4;33m \u001b[0m\u001b[1;4;33m'\u001b[0m\u001b[1;4m.join(combos)\u001b[0m \u001b[31m│\u001b[0m\n",
- "\u001b[31m╰──────────────────────────────────────────────────────────────────────────────────────────────────╯\u001b[0m\n",
- "\u001b[1;91mValueError: \u001b[0mInvalid argument combination for SampleModelFactory creation.\n",
- "Provided: \u001b[1m[\u001b[0m\u001b[32m'cif_path'\u001b[0m, \u001b[32m'name'\u001b[0m\u001b[1m]\u001b[0m\n",
- "Allowed combinations:\n",
- " \u001b[1m(\u001b[0mname\u001b[1m)\u001b[0m\n",
- " \u001b[1m(\u001b[0mcif_path\u001b[1m)\u001b[0m\n",
- " \u001b[1m(\u001b[0mcif_str\u001b[1m)\u001b[0m\n"
- ]
- },
- "metadata": {},
- "output_type": "display_data"
- }
- ],
- "source": [
- "model = SampleModelFactory.create(name='name', cif_path='path')"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": null,
- "id": "d6b0cec6-220d-476b-b918-b66e8322a3e9",
- "metadata": {},
- "outputs": [],
- "source": []
- }
- ],
- "metadata": {
- "kernelspec": {
- "display_name": "Python (Pixi)",
- "language": "python",
- "name": "pixi-kernel-python3"
- },
- "language_info": {
- "codemirror_mode": {
- "name": "ipython",
- "version": 3
- },
- "file_extension": ".py",
- "mimetype": "text/x-python",
- "name": "python",
- "nbconvert_exporter": "python",
- "pygments_lexer": "ipython3",
- "version": "3.13.7"
- }
- },
- "nbformat": 4,
- "nbformat_minor": 5
-}
diff --git a/tmp/unsorted/Untitled2.ipynb b/tmp/unsorted/Untitled2.ipynb
deleted file mode 100644
index 363fcab7e..000000000
--- a/tmp/unsorted/Untitled2.ipynb
+++ /dev/null
@@ -1,6 +0,0 @@
-{
- "cells": [],
- "metadata": {},
- "nbformat": 4,
- "nbformat_minor": 5
-}
diff --git a/tmp/unsorted/__validator.py b/tmp/unsorted/__validator.py
deleted file mode 100644
index 359ecd1a0..000000000
--- a/tmp/unsorted/__validator.py
+++ /dev/null
@@ -1,87 +0,0 @@
-# %%
-import easydiffraction as ed
-import numpy as np
-
-# %%
-project = ed.Project()
-
-#
-
-project.experiments.add_from_data_path(name='aaa', data_path=23)
-
-exit()
-
-# %%
-model_path = ed.download_data(id=1, destination='data')
-project.structures.add_from_cif_path(cif_path=model_path)
-
-#project.structures.add_from_scratch(name='qwe')
-#project.structures['qwe'] = 6
-#print(project.structures['qwe'].name.value)
-#struct = project.structures['qwe']
-#struct.cell = "cell"
-#print(struct.cell)
-
-#exit()
-
-
-
-# %%
-expt_path = ed.download_data(id=2, destination='data')
-project.experiments.add_from_cif_path(cif_path=expt_path)
-#project.experiments.add_from_cif_path(cif_path=77)
-
-#expt = ed.ExperimentFactory.from_scratch(name='expt', scattering_type='total2')
-#print(expt)
-exit()
-
-print('\nStructure:')
-print(project.structures['lbco'])
-
-print('\nExperiment:')
-print(project.experiments['hrpt'])
-
-
-exit()
-
-
-
-# %%
-#sample = project.sample_models.get(id=1)
-#sample = project.sample_models.get(name='Fe2O3')
-sample = project.sample_models['lbco']
-
-# %%
-print()
-print("=== Testing cell.length_a ===")
-sample.cell.length_a = 3
-print(sample.cell.length_a, type(sample.cell.length_a.value))
-sample.cell.length_a = np.int64(4)
-print(sample.cell.length_a, type(sample.cell.length_a.value))
-sample.cell.length_a = np.float64(5.5)
-print(sample.cell.length_a, type(sample.cell.length_a.value))
-###sample.cell.length_a = "6.0"
-###sample.cell.length_a = -7.0
-###sample.cell.length_a = None
-print(sample.cell.length_a, type(sample.cell.length_a.value))
-
-# %%
-print()
-print("=== Testing space_group ===")
-sample.space_group.name_h_m = 'P n m a'
-print(sample.space_group.name_h_m)
-print(sample.space_group.it_coordinate_system_code)
-###sample.space_group.name_h_m = 'P x y z'
-print(sample.space_group.name_h_m)
-###sample.space_group.name_h_m = 4500
-print(sample.space_group.name_h_m)
-sample.space_group.it_coordinate_system_code = 'cab'
-print(sample.space_group.it_coordinate_system_code)
-
-# %%
-print()
-print("=== Testing atom_sites ===")
-sample.atom_sites.add(label2='O5', type_symbol='O')
-
-# %%
-sample.show_as_cif()
\ No newline at end of file
diff --git a/tmp/unsorted/_gemmi.py b/tmp/unsorted/_gemmi.py
deleted file mode 100644
index 6c488dddc..000000000
--- a/tmp/unsorted/_gemmi.py
+++ /dev/null
@@ -1,613 +0,0 @@
-#from easydiffraction.utils.logging import Logger
-#Logger.configure(
-# level=Logger.Level.INFO,
-# mode=Logger.Mode.VERBOSE,
-# reaction=Logger.Reaction.WARN,
-#)
-
-import time
-import gemmi
-import numpy as np
-import scipp as sc
-
-doc = gemmi.cif.read_file("data/hrpt.cif")
-block = doc.sole_block()
-
-t0 = time.perf_counter()
-col1 = block.find_loop('_pd_meas.2theta_scan')
-t1 = time.perf_counter()
-print("find_loop:", t1 - t0, "s")
-
-t0 = time.perf_counter()
-col2 = block.find_values('_pd_meas.2theta_scan')
-t1 = time.perf_counter()
-print("find_values:", t1 - t0, "s")
-
-t0 = time.perf_counter()
-l = list(col2)
-t1 = time.perf_counter()
-print("list(col2):", t1 - t0, "s")
-
-t0 = time.perf_counter()
-loop = col2.get_loop()
-t1 = time.perf_counter()
-print("col2.get_loop():", t1 - t0, "s")
-
-
-t0 = time.perf_counter()
-loop = col2.get_loop() # or block.find_loop(...)
-vals = loop.values # flat list of strings
-t1 = time.perf_counter()
-print("vars:", t1 - t0, "s")
-
-t0 = time.perf_counter()
-nrow = loop.length()
-ncol = loop.width()
-t1 = time.perf_counter()
-print("size:", t1 - t0, "s")
-
-
-
-# Convert all to float and reshape
-t0 = time.perf_counter()
-arr = np.fromiter((float(v) for v in vals),
- dtype=np.float64,
- count=nrow*ncol).reshape(nrow, ncol)
-t1 = time.perf_counter()
-print("np.fromiter:", t1 - t0, "s")
-
-t0 = time.perf_counter()
-np_arr = np.array(loop.values, dtype=np.float64).reshape(loop.length(), loop.width())
-t1 = time.perf_counter()
-print("np.array.reshape:", t1 - t0, "s")
-
-print('np_arr:', np_arr)
-
-t0 = time.perf_counter()
-arr = np.array(loop.values, dtype=np.float64).reshape(loop.length(), loop.width()).T
-t1 = time.perf_counter()
-print("np.array.reshape.T:", t1 - t0, "s")
-
-print('arr:', arr)
-
-t0 = time.perf_counter()
-data = {tag: arr[i] for i, tag in enumerate(loop.tags)}
-t1 = time.perf_counter()
-print("make data:", t1 - t0, "s")
-
-#print('data:', data)
-print('data._pd_meas.2theta_scan:', data['_pd_meas.2theta_scan'])
-print('data._pd_meas.intensity_total:', data['_pd_meas.intensity_total'])
-print('data._pd_meas.intensity_total_su:', data['_pd_meas.intensity_total_su'])
-
-print(arr.size, arr[0].size)
-
-ncol = arr.shape[0]
-nrow = arr.shape[1]
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = {}
- for j in range(ncol):
- item[loop.tags[j]] = arr[j, i]
- collection.append(item)
-t1 = time.perf_counter()
-print("- make collection:", t1 - t0, "s")
-print(' collection[1]:', collection[1])
-
-from easydiffraction.experiments.categories.data.bragg_pd import PdCwlData, PdCwlDataPoint
-
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = PdCwlDataPoint()
- collection.append(item)
-t1 = time.perf_counter()
-print("- init multiple PdCwlDataPoint:", t1 - t0, "s")
-print(' collection[1]:', collection[1])
-
-
-
-
-# Insert test code here
-
-# Test smart collection approach
-from easydiffraction.experiments.categories.data.smart_pd import SmartPdCwlData
-
-# Test 1: Smart collection with pre-allocated arrays
-t0 = time.perf_counter()
-smart_collection = SmartPdCwlData()
-smart_collection.add_from_arrays(
- two_theta=arr[0],
- intensity_meas=arr[1],
- intensity_meas_su=arr[2]
-)
-t1 = time.perf_counter()
-print("- make smart collection (bulk):", t1 - t0, "s")
-print(' collection[1]:', smart_collection[1])
-print(' collection[2].intensity_meas:', smart_collection[2].intensity_meas.value)
-print(' collection[3].intensity_meas:', smart_collection.intensity_meas.values[3])
-
-# Test 2: Smart collection with individual item creation (should be slower but still faster than original)
-t0 = time.perf_counter()
-smart_collection2 = SmartPdCwlData()
-for i in range(nrow):
- point = smart_collection2.add_point()
- point.two_theta.value = arr[0, i]
- point.intensity_meas.value = arr[1, i]
- point.intensity_meas_su.value = arr[2, i]
-t1 = time.perf_counter()
-print("- make smart collection (individual):", t1 - t0, "s")
-print(' collection[1]:', smart_collection2[1])
-
-# Test 3: Array-style bulk assignment
-t0 = time.perf_counter()
-smart_collection3 = SmartPdCwlData(nrow)
-smart_collection3.two_theta.values[:] = arr[0]
-smart_collection3.intensity_meas.values[:] = arr[1]
-smart_collection3.intensity_meas_su.values[:] = arr[2]
-t1 = time.perf_counter()
-print("- make smart collection (array assignment):", t1 - t0, "s")
-print(' collection[1]:', smart_collection3[1])
-
-
-# Test Smart Atom Sites with LBCO CIF data
-print("\n=== Smart Atom Sites Test ===")
-
-import gemmi
-from easydiffraction.sample_models.categories.smart_atom_sites import SmartAtomSites
-from easydiffraction.sample_models.categories.atom_sites import AtomSites, AtomSite
-from easydiffraction.core.validation import DataTypes
-
-# Add enhanced CIF methods to existing SmartAtomSites for testing
-def add_from_cif_arrays_method(self, cif_data, validate_all=True):
- """Enhanced method to add atoms from CIF data with automatic type conversion."""
- if not cif_data:
- return
-
- # Build CIF name → internal attribute mapping
- descriptor_map = {}
- for attr_name in dir(type(self)):
- if not attr_name.startswith('_'):
- attr = getattr(type(self), attr_name, None)
- if hasattr(attr, 'cif_handler') and hasattr(attr, 'value_spec'):
- for cif_full_name in attr.cif_handler.names:
- cif_field = cif_full_name.replace('_atom_site.', '')
- descriptor_map[cif_field] = {
- 'attr_name': attr_name,
- 'descriptor': attr
- }
-
- converted_data = {}
-
- for cif_name, string_values in cif_data.items():
- internal_attr = descriptor_map.get(cif_name)
- if internal_attr:
- attr_name = internal_attr['attr_name']
- descriptor = internal_attr['descriptor']
-
- # Convert types based on descriptor.value_spec.type_
- converted_values = []
- for value_str in string_values:
- try:
- if descriptor.value_spec.type_ == DataTypes.NUMERIC:
- if value_str in ['.', '?']:
- converted_value = descriptor.value_spec.default
- else:
- clean_val = value_str.split('(')[0] if '(' in value_str else value_str
- converted_value = float(clean_val)
- elif descriptor.value_spec.type_ == DataTypes.STRING:
- converted_value = value_str.strip("'\"")
- else:
- converted_value = value_str
-
- # Apply validation if available
- if validate_all and descriptor.value_spec.content_validator:
- try:
- converted_value = descriptor.value_spec.content_validator.validate(converted_value)
- except Exception:
- converted_value = descriptor.value_spec.default
-
- converted_values.append(converted_value)
- except ValueError:
- converted_values.append(descriptor.value_spec.default)
-
- converted_data[attr_name] = converted_values
- print(f"✓ CIF '{cif_name}' → '{attr_name}' ({descriptor.value_spec.type_}) | First: {converted_values[0]} ({type(converted_values[0])})")
- else:
- print(f"⚠️ No CIF handler for: '{cif_name}' - skipping")
-
- # Use existing add_from_arrays with converted data
- self.add_from_arrays(**converted_data)
- print(f"✅ Successfully imported {len(converted_data)} attributes for {len(list(converted_data.values())[0])} atoms")
-
-# Monkey patch the method for testing
-SmartAtomSites.add_from_cif_arrays = add_from_cif_arrays_method
-
-# Load LBCO CIF data
-cif_path = "data/lbco.cif"
-try:
- doc = gemmi.cif.read(cif_path)
- block = doc.sole_block()
-
- # Find atom site data
- atom_loop = None
- for item in block:
- if hasattr(item, 'loop') and item.loop:
- tags = item.loop.tags
- if any('atom_site' in tag for tag in tags):
- atom_loop = item.loop
- break
-
- if atom_loop:
- nrows = len(atom_loop.values) // len(atom_loop.tags)
- print(f"Found {nrows} atom sites in CIF")
-
- # Extract data arrays using your optimal approach
- atom_data = {}
- for i, tag in enumerate(atom_loop.tags):
- values = [atom_loop.values[j * len(atom_loop.tags) + i] for j in range(nrows)]
-
- # Clean up tag name
- clean_tag = tag.replace('_atom_site.', '')
- atom_data[clean_tag] = values
-
- print(f"Available CIF data: {list(atom_data.keys())}")
- print(f"Raw data types (all strings): {[(k, type(v[0])) for k, v in atom_data.items()]}")
-
- # Test 1: Enhanced Smart collection with automatic type conversion
- print(f"\n=== Enhanced CIF Integration Test ===")
- t0_smart = time.perf_counter()
- smart_atoms = SmartAtomSites()
- smart_atoms.add_from_cif_arrays(atom_data, validate_all=True)
- t1_smart = time.perf_counter()
- smart_time = t1_smart - t0_smart
- print(f"- Enhanced smart atoms creation: {smart_time:.6f}s")
- print(f" smart_atoms['La']: {smart_atoms['La']}")
-
- # Test that types are now correct
- print(f"\n=== Type Verification ===")
- la_atom = smart_atoms['La']
- print(f"La fract_x: {la_atom.fract_x.value} (type: {type(la_atom.fract_x.value)})")
- print(f"La type_symbol: {la_atom.type_symbol.value} (type: {type(la_atom.type_symbol.value)})")
- print(f"La occupancy: {la_atom.occupancy.value} (type: {type(la_atom.occupancy.value)})")
-
- # Convert numeric data manually for comparison (old way)
- print(f"\n=== Comparison with Manual Conversion ===")
- manual_atom_data = atom_data.copy()
- for key in ['fract_x', 'fract_y', 'fract_z', 'occupancy', 'B_iso_or_equiv']:
- if key in manual_atom_data:
- manual_atom_data[key] = [float(v) for v in manual_atom_data[key]]
-
- # Map CIF names to our internal names (old way)
- if 'B_iso_or_equiv' in manual_atom_data:
- manual_atom_data['b_iso'] = manual_atom_data.pop('B_iso_or_equiv')
- if 'ADP_type' in manual_atom_data:
- manual_atom_data['adp_type'] = manual_atom_data.pop('ADP_type')
- if 'Wyckoff_letter' in manual_atom_data:
- manual_atom_data['wyckoff_letter'] = manual_atom_data.pop('Wyckoff_letter')
-
- # Test 1: Smart collection bulk creation (old manual way)
- t0_manual = time.perf_counter()
- manual_atoms = SmartAtomSites()
- manual_atoms.add_from_arrays(**manual_atom_data)
- t1_manual = time.perf_counter()
- manual_time = t1_manual - t0_manual
- print(f"- Manual conversion atoms creation: {manual_time:.6f}s")
- print(f" manual_atoms['La']: {manual_atoms['La']}")
-
- # Test 2: Original collection for comparison
- t0_original = time.perf_counter()
- original_atoms = AtomSites()
- for i, label in enumerate(manual_atom_data['label']):
- atom = AtomSite(
- label=label,
- type_symbol=manual_atom_data['type_symbol'][i],
- fract_x=manual_atom_data['fract_x'][i],
- fract_y=manual_atom_data['fract_y'][i],
- fract_z=manual_atom_data['fract_z'][i],
- occupancy=manual_atom_data['occupancy'][i],
- b_iso=manual_atom_data['b_iso'][i],
- adp_type=manual_atom_data['adp_type'][i],
- wyckoff_letter=manual_atom_data['wyckoff_letter'][i]
- )
- original_atoms.add(atom)
- t1_original = time.perf_counter()
- original_time = t1_original - t0_original
- print(f"- original atoms creation: {original_time:.6f}s")
- print(f" original_atoms['La']: {original_atoms['La']}")
-
- # Performance comparison
- speedup_vs_original = original_time / smart_time if smart_time > 0 else float('inf')
- speedup_vs_manual = manual_time / smart_time if smart_time > 0 else float('inf')
- print(f"\n=== Performance Summary ===")
- print(f"Enhanced smart atoms: {smart_time*1000:.3f}ms")
- print(f"Manual conversion: {manual_time*1000:.3f}ms")
- print(f"Original atoms: {original_time*1000:.3f}ms")
- print(f"Speedup vs original: {speedup_vs_original:.1f}x")
- print(f"Speedup vs manual: {speedup_vs_manual:.1f}x")
-
- # Test 3: API Compatibility with enhanced atoms
- print(f"\n=== API Tests (Enhanced CIF Integration) ===")
- print(f"Current API - smart_atoms['La'].fract_x.value = {smart_atoms['La'].fract_x.value}")
-
- # Test modification with current API
- smart_atoms['La'].fract_x.value = 0.1234
- print(f"After modification - smart_atoms['La'].fract_x.value = {smart_atoms['La'].fract_x.value}")
-
- # Test 4: New Array API
- print(f"New API - smart_atoms.fract_x['La'] = {smart_atoms.fract_x['La']}")
-
- # Test modification with new API
- smart_atoms.fract_x['La'] = 0.5678
- print(f"After array modification - smart_atoms.fract_x['La'] = {smart_atoms.fract_x['La']}")
- print(f"Verify with individual API - smart_atoms['La'].fract_x.value = {smart_atoms['La'].fract_x.value}")
-
- # Test validation with converted types
- print(f"\n=== Validation Testing (Enhanced CIF) ===")
-
- # Test 1: Negative B-factor (should fail)
- try:
- smart_atoms['Ba'].b_iso = -10.0
- print(f"❌ ERROR: Negative B-factor should have failed")
- except Exception as e:
- print(f"✅ Validation correctly caught negative B-factor: {type(e).__name__}")
-
- # Test 2: Valid assignment should work with proper types
- try:
- smart_atoms['Ba'].b_iso = 1.5 # Valid B-factor
- print(f"✅ Valid B-factor assignment: {smart_atoms['Ba'].b_iso.value} (type: {type(smart_atoms['Ba'].b_iso.value)})")
-
- smart_atoms.occupancy['Ba'] = 0.8 # Valid occupancy
- print(f"✅ Valid occupancy assignment: {smart_atoms.occupancy['Ba']} (type: {type(smart_atoms.occupancy['Ba'])})")
- except Exception as e:
- print(f"❌ Valid assignment failed: {e}")
-
- else:
- print("No atom site loop found in CIF")
-
-except Exception as e:
- print(f"Error reading CIF: {e}")
- # Create synthetic test data
- print("\n=== Synthetic Atom Sites Test ===")
-
- # Create test data
- test_labels = ['La', 'Ba', 'Co', 'O1', 'O2']
- test_symbols = ['La', 'Ba', 'Co', 'O', 'O']
- test_x = [0.0, 0.0, 0.5, 0.0, 0.5]
- test_y = [0.0, 0.0, 0.5, 0.5, 0.0]
- test_z = [0.0, 0.0, 0.5, 0.5, 0.5]
- test_occ = [0.5, 0.5, 1.0, 1.0, 1.0]
- test_biso = [0.5, 0.5, 0.5, 0.5, 0.5]
-
- t0 = time.perf_counter()
- smart_atoms = SmartAtomSites()
- smart_atoms.add_from_arrays(
- label=test_labels,
- type_symbol=test_symbols,
- fract_x=test_x,
- fract_y=test_y,
- fract_z=test_z,
- occupancy=test_occ,
- b_iso=test_biso,
- adp_type=['Biso'] * len(test_labels),
- wyckoff_letter=['a', 'a', 'b', 'c', 'c']
- )
- t1 = time.perf_counter()
- print(f"- synthetic smart atoms: {t1 - t0:.6f}s")
- print(f" smart_atoms['La']: {smart_atoms['La']}")
-
- # Test both APIs
- print(f"Current API: smart_atoms['La'].fract_x.value = {smart_atoms['La'].fract_x.value}")
- print(f"New API: smart_atoms.fract_x['La'] = {smart_atoms.fract_x['La']}")
-
-
-exit()
-
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = object.__new__(PdCwlDataPoint)
- collection.append(item)
-t1 = time.perf_counter()
-print("- object.__new__ multiple PdCwlDataPoint:", t1 - t0, "s")
-print(' collection[1]:', collection[1])
-
-
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = PdCwlDataPoint()
- #item._two_theta = arr[0, i]
- #item._intensity_meas = arr[1, i]
- #collection.append(item)
-t1 = time.perf_counter()
-print("make PdCwlDataPoint collection:", t1 - t0, "s")
-
-exit()
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = PdCwlDataPoint()
- item.two_theta.value = arr[0, i]
- item.intensity_meas.value = arr[1, i]
- item.intensity_bkg.value = arr[2, i]
- collection.append(item)
-t1 = time.perf_counter()
-print("make PdCwlDataPoint.value collection:", t1 - t0, "s")
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = PdCwlDataPoint()
- item.two_theta._value = arr[0, i]
- item.intensity_meas._value = arr[1, i]
- collection.append(item)
-t1 = time.perf_counter()
-print("make PdCwlDataPoint._value collection:", t1 - t0, "s")
-
-
-t0 = time.perf_counter()
-for i in range(nrow):
- item = PdCwlDataPoint()
-t1 = time.perf_counter()
-print("init multiple PdCwlDataPoint:", t1 - t0, "s")
-
-
-t0 = time.perf_counter()
-for i in range(nrow):
- item = object.__new__(PdCwlDataPoint)
-t1 = time.perf_counter()
-print("object.__new__ multiple PdCwlDataPoint:", t1 - t0, "s")
-
-from easydiffraction.core.parameters import NumericDescriptor, GenericDescriptorBase
-from easydiffraction.core.validation import AttributeSpec
-from easydiffraction.core.validation import DataTypes
-from easydiffraction.core.validation import RangeValidator
-from easydiffraction.io.cif.handler import CifHandler
-
-t0 = time.perf_counter()
-for i in range(nrow):
- for _ in range(4):
- p = NumericDescriptor(
- name='p', description='...',
- value_spec=AttributeSpec(
- type_=DataTypes.NUMERIC,
- default=0.0,
- content_validator=RangeValidator(ge=0),
- ),
- cif_handler=CifHandler(names=['_pd_proc.d_spacing']),
- )
-t1 = time.perf_counter()
-print("init multiple NumericDescriptor:", t1 - t0, "s")
-
-
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = PdCwlDataPoint()
- item.two_theta.value = arr[0, i]
- item.intensity_meas.value = arr[1, i]
- item.intensity_bkg.value = arr[2, i]
- collection.append(item)
-t1 = time.perf_counter()
-print("make PdCwlDataPoint.value collection:", t1 - t0, "s")
-
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = PdCwlDataPoint()
- for param in item.parameters:
- param.value = arr[0, i]
- collection.append(item)
-t1 = time.perf_counter()
-print("make PdCwlDataPoint.value collection 2:", t1 - t0, "s")
-
-
-t0 = time.perf_counter()
-collection = []
-for i in range(nrow):
- item = PdCwlDataPoint()
- for param in item.parameters:
- for name in param._cif_handler.names:
- if name in data.keys():
- param.value = data[name][i]
- break
- collection.append(item)
-t1 = time.perf_counter()
-print("make PdCwlDataPoint.value collection 3:", t1 - t0, "s")
-print(collection[0])
-print(collection[1])
-print(collection[2])
-
-
-
-t0 = time.perf_counter()
-collection = PdCwlData()
-for i in range(nrow):
- item = PdCwlDataPoint()
- for param in item.parameters:
- for name in param._cif_handler.names:
- if name in data.keys():
- param.value = data[name][i]
- break
- collection.add(item)
-t1 = time.perf_counter()
-print("make PdCwlDataPoint.value collection X:", t1 - t0, "s")
-print(collection)
-
-
-t0 = time.perf_counter()
-collection = PdCwlData()
-for i in range(nrow):
- item = PdCwlDataPoint()
- for param in item.parameters:
- for name in param._cif_handler.names:
- if name in data.keys():
- param.value = data[name][i]
- break
- collection._items.append(item)
-t1 = time.perf_counter()
-print("make PdCwlDataPoint.value collection Y:", t1 - t0, "s")
-print(collection)
-
-
-
-t0 = time.perf_counter()
-collection = PdCwlData()
-for i in range(nrow):
- item = PdCwlDataPoint()
- for param in item.parameters:
- for name in param._cif_handler.names:
- if name in data.keys():
- param.value = data[name][i]
- break
- collection._items.append(item)
-
-
-t1 = time.perf_counter()
-print("make PdCwlDataPoint.value collection Y:", t1 - t0, "s")
-print(collection)
-
-
-exit()
-
-t0 = time.perf_counter()
-for i in range(nrow):
- for _ in range(4):
- p = GenericDescriptorBase(
- name='p', description='...',
- value_spec=AttributeSpec(
- type_=DataTypes.NUMERIC,
- default=0.0,
- content_validator=RangeValidator(ge=0),
- ),
- )
-t1 = time.perf_counter()
-print("init multiple GenericDescriptorBase:", t1 - t0, "s")
-
-
-exit()
-
-
-t0 = time.perf_counter()
-sc_arr = sc.array(dims=loop.tags, values=np_arr)
-t1 = time.perf_counter()
-print("sc.array:", t1 - t0, "s")
-
-print('sc_arr:', sc_arr)
-
-
-
-
-
-print(arr[:, 0])
-
-pass
\ No newline at end of file
diff --git a/tmp/unsorted/_read_cif.py b/tmp/unsorted/_read_cif.py
deleted file mode 100644
index 3e08bbfbe..000000000
--- a/tmp/unsorted/_read_cif.py
+++ /dev/null
@@ -1,184 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: LBCO, HRPT
-#
-# This minimalistic example is designed to be as compact as possible for
-# a Rietveld refinement of a crystal structure using constant-wavelength
-# neutron powder diffraction data for La0.5Ba0.5CoO3 from HRPT at PSI.
-#
-# It does not contain any advanced features or options, and includes no
-# comments or explanations—these can be found in the other tutorials.
-# Default values are used for all parameters if not specified. Only
-# essential and self-explanatory code is provided.
-#
-# The example is intended for users who are already familiar with the
-# EasyDiffraction library and want to quickly get started with a simple
-# refinement. It is also useful for those who want to see what a
-# refinement might look like in code. For a more detailed explanation of
-# the code, please refer to the other tutorials.
-
-# %% [markdown]
-# ## Import Library
-
-# %%
-import easydiffraction as ed
-
-# %%
-from easydiffraction.utils.logging import Logger
-Logger.configure(
- level=Logger.Level.INFO,
- mode=Logger.Mode.VERBOSE,
- reaction=Logger.Reaction.WARN,
-)
-
-# %% [markdown]
-# ## Step 1: Define Project
-
-# %%
-project = ed.Project()
-
-# %% [markdown]
-# ## Step 2: Define Sample Model
-
-# %%
-#project.sample_models.add_from_cif_path("tmp/data/lbco.cif")
-project.sample_models.add(cif_path="tmp/data/lbco.cif")
-
-# %%
-project.sample_models.show_names()
-
-# %%
-# Create an alias for easier access
-lbco = project.sample_models['lbco']
-
-# %%
-#print('a')
-#print('lbco.cell.length_b.value', lbco.cell.length_b.value)
-#print('b')
-lbco.cell.length_a = 3.89
-#print('c')
-#print('lbco.cell.length_b.value', lbco.cell.length_b.value)
-#print('d')
-#print('lbco.cell.length_b.value', lbco.cell.length_b.value)
-#print('e')
-
-# %%
-lbco.show_as_cif()
-#exit()
-
-# %% [markdown]
-# ## Step 3: Define Experiment
-
-# %%
-#project.experiments.add_from_cif_path("tmp/data/hrpt.cif")
-project.experiments.add(cif_path="tmp/data/hrpt.cif")
-
-# %%
-project.experiments.show_names()
-
-# %%
-# Create an alias for easier access
-hrpt = project.experiments['hrpt']
-
-# %%
-hrpt.background['1'].y = 300
-
-# %%
-hrpt.show_as_cif()
-#exit()
-
-print('==')
-print('a', hrpt.background['1'].y.value)
-
-#exit()
-
-# %%
-print('hrpt.data.x', hrpt.data.x)
-print('hrpt.data.meas', hrpt.data.meas)
-print('hrpt.data.calc', hrpt.data.calc)
-
-###project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-
-print('hrpt.data.calc', hrpt.data.calc)
-
-###hrpt.show_as_cif()
-
-print('hrpt.data.meas[3]', hrpt.data.meas[3])
-print('hrpt.data["3"].intensity_meas', hrpt.data["3"].intensity_meas)
-print('hrpt.data["3"].intensity_meas', hrpt.data["3"].intensity_meas.value)
-
-print("hrpt.background['1'].y", hrpt.background['1'].y)
-print("hrpt.background['1'].y.value", hrpt.background['1'].y.value)
-print("hrpt.background['1'].y.free", hrpt.background['1'].y.free)
-
-
-#exit()
-# %%
-
-# %% [markdown]
-# ## Step 4: Perform Analysis
-
-
-# %%
-project.analysis.aliases.add(
- label='biso_La',
- param_uid=lbco.atom_sites['La'].b_iso.uid,
-)
-project.analysis.aliases.add(
- label='biso_Ba',
- param_uid=lbco.atom_sites['Ba'].b_iso.uid,
-)
-
-# %%
-project.analysis.constraints.add(
- lhs_alias='biso_Ba',
- rhs_expr='biso_La',
-)
-
-# %%
-#project.analysis.apply_constraints()
-
-# %%
-# Select sample model parameters to refine
-lbco.cell.length_a.free = True
-
-lbco.atom_sites['La'].b_iso.free = True
-lbco.atom_sites['Ba'].b_iso.free = True
-lbco.atom_sites['Co'].b_iso.free = True
-lbco.atom_sites['O'].b_iso.free = True
-#for atom_site in lbco.atom_sites:
-# atom_site.b_iso.free = True
-
-# %%
-# Select experiment parameters to refine
-hrpt.linked_phases['lbco'].scale.free = True
-
-hrpt.instrument.calib_twotheta_offset.free = True
-
-hrpt.peak.broad_gauss_u.free = True
-hrpt.peak.broad_gauss_v.free = True
-hrpt.peak.broad_gauss_w.free = True
-hrpt.peak.broad_lorentz_y.free = True
-
-#hrpt.background['1'].y.free = True
-##hrpt.background['2'].y.free = True
-#hrpt.background['3'].y.free = True
-#hrpt.background['4'].y.free = True
-#hrpt.background['5'].y.free = True
-for line_segment in hrpt.background:
- line_segment.y.free = True
-
-# %%
-project.analysis.display.free_params()
-
-# %%
-project.analysis.fit()
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-
-# %%
-#hrpt.show_as_cif()
-
-#print(lbco.cell)
-
-#hrpt.show_as_cif()
diff --git a/tmp/unsorted/_smart.py b/tmp/unsorted/_smart.py
deleted file mode 100644
index 3a18ca3b6..000000000
--- a/tmp/unsorted/_smart.py
+++ /dev/null
@@ -1,162 +0,0 @@
-# %%
-import sys
-sys.path.insert(0, '/Users/andrewsazonov/Development/github.com/easyscience/diffraction-lib/src')
-
-import gemmi
-import numpy as np
-import time
-import easydiffraction as ed
-from easydiffraction.sample_models.categories.smart_atom_sites_v3 import SmartAtomSites
-from easydiffraction.sample_models.categories.atom_sites import AtomSite, AtomSites
-from easydiffraction.core.validation import DataTypes
-
-# %%
-from easydiffraction.utils.logging import Logger
-Logger.configure(
- level=Logger.Level.INFO,
- mode=Logger.Mode.VERBOSE,
- reaction=Logger.Reaction.WARN,
-)
-
-# %%
-project = ed.Project()
-
-# %%
-print("\n=== Extract data with gemmi ===")
-t0 = time.perf_counter()
-doc = gemmi.cif.read_file("tmp/data/large_structure.cif")
-block = doc.sole_block()
-values = block.find_values('_atom_site.fract_x')
-loop = values.get_loop()
-array = np.array(loop.values, dtype=object).reshape(loop.length(), loop.width()).T
-data = {tag.split('.')[1]: array[i] for i, tag in enumerate(loop.tags)}
-t1 = time.perf_counter()
-print(f"Extracting time: {t1-t0:.4f}s")
-print("\nRaw CIF data (all strings):")
-for header, column in data.items():
- print(f" {header}: {column}")
-
-# %%
-print("\n=== Enhanced CIF Integration (V3) ===")
-t0 = time.perf_counter()
-atoms_enhanced = SmartAtomSites()
-atoms_enhanced.add_from_cif_arrays(data, validate_all=True)
-t1 = time.perf_counter()
-print(f"Enhanced approach time: {t1-t0:.4f}s")
-
-# %%
-print("\n=== Old CIF Integration ===")
-t0 = time.perf_counter()
-project.sample_models.add_from_cif_path("tmp/data/large_structure.cif")
-t1 = time.perf_counter()
-print(f"Old approach time: {t1-t0:.4f}s")
-print(project.sample_models['lbco'].atom_sites['La'].b_iso)
-print(project.sample_models['lbco'].atom_sites['Ba'].b_iso)
-#print(project.sample_models['lbco'].as_cif)
-
-print("\n=== Test _add_bulk_empty ===")
-t0 = time.perf_counter()
-atoms = AtomSites()
-atoms._add_bulk_empty(loop.length())
-t1 = time.perf_counter()
-print(f"_add_bulk_empty {loop.length()} items: {t1-t0:.4f}s")
-print(atoms)
-#print(atoms.as_cif)
-print(atoms['Si'].occupancy)
-atoms._items[1].occupancy = 0.555
-atoms._items[3].occupancy = 0.777
-atoms['Si'].occupancy = 0.333
-#print(atoms.as_cif)
-
-
-# %%
-print("\n=== Old init multiple AtomSite() ===")
-t0 = time.perf_counter()
-collection = []
-for i in range(loop.length()):
- item = AtomSite()
- collection.append(item)
-t1 = time.perf_counter()
-print(f"Init {loop.length()} multiple AtomSite(): {t1-t0:.4f}s")
-print('collection[1]:', collection[1])
-print('collection[2]:', collection[2])
-print('collection[3]:', collection[3])
-
-
-
-exit()
-
-
-# %%
-print("\nData type verification:")
-print(f"Enhanced Ba.fract_x: {atoms_enhanced['Ba'].fract_x.value} ({type(atoms_enhanced['Ba'].fract_x.value)})")
-print(f"Enhanced Ba.label: {atoms_enhanced['Ba'].label.value} ({type(atoms_enhanced['Ba'].label.value)})")
-print(f"Enhanced Ba.b_iso: {atoms_enhanced['Ba'].b_iso.value} ({type(atoms_enhanced['Ba'].b_iso.value)})")
-
-# Use enhanced atoms for remaining tests
-atoms = atoms_enhanced
-
-# %%
-print("=== Testing Enhanced Smart Feedback & Validation ===")
-print("atoms['Ba']", atoms['Ba'])
-print("atoms.b_iso", atoms.b_iso)
-
-print("atoms['Ba'].b_iso", atoms['Ba'].b_iso)
-print("atoms.b_iso['Ba']", atoms.b_iso['Ba'])
-
-print("\n=== Testing Valid Assignments ===")
-atoms['Ba'].b_iso = 0.777
-print("atoms.b_iso['Ba'] after valid assignment:", atoms.b_iso['Ba'])
-
-print("\n=== Testing Invalid Assignment (should fail with validation) ===")
-atoms['Ba'].b_iso = -0.333
-print("atoms.b_iso['Ba'] after invalid assignment:", atoms.b_iso['Ba'])
-
-atoms.b_iso['Ba'] = 0.444
-print("atoms.b_iso['Ba'] after array assignment:", atoms.b_iso['Ba'])
-
-print("\n=== Testing Invalid Array Assignment ===")
-atoms.b_iso['Ba'] = -0.666
-
-print("\n=== Testing Smart Feedback (Typo Detection) ===")
-# Test typo in atom label
-#value = atoms['Baa'].fract_x.value # typo: 'Baa' instead of 'Ba'
-
-# Test typo in attribute name
-#value = atoms['Ba'].frac_x.value # typo: 'frac_x' instead of 'fract_x'
-
-# Test typo in array access
-#value = atoms.frac_x['Ba'] # typo: 'frac_x' instead of 'fract_x'
-
-print("\n=== Enhanced CIF Integration V3 Complete ✅ ===")
-print(f"✅ CIF handlers properly configured")
-print(f"✅ Automatic type conversion working")
-print(f"✅ Smart feedback and typo detection working")
-print(f"✅ Validation integrated with type conversion")
-print(f"✅ Both individual and array APIs working")
-
-
-
-atoms_enhanced2 = SmartAtomSites()
-atoms_enhanced2.add_from_cif_arrays(data, validate_all=True)
-
-atoms_enhanced['Ba'].b_iso = 0.333
-atoms_enhanced2['Ba'].b_iso = 0.444
-
-print('\nAAAA')
-
-print("atoms_enhanced['Ba'].b_iso.value", atoms_enhanced['Ba'].b_iso.value)
-print("atoms_enhanced2['Ba'].b_iso.value", atoms_enhanced2['Ba'].b_iso.value)
-print("atoms_enhanced['Ba'].b_iso.free", atoms_enhanced['Ba'].b_iso.free)
-print("atoms_enhanced2['Ba'].b_iso.free", atoms_enhanced2['Ba'].b_iso.free)
-
-atoms_enhanced['Ba'].b_iso.value = 0.666
-atoms_enhanced2['Ba'].b_iso.value = 0.888
-atoms_enhanced['Ba'].b_iso.free = True
-
-print('\nBBBB')
-
-print("atoms_enhanced['Ba'].b_iso", atoms_enhanced['Ba'].b_iso.value)
-print("atoms_enhanced2['Ba'].b_iso", atoms_enhanced2['Ba'].b_iso.value)
-print("atoms_enhanced['Ba'].b_iso.free", atoms_enhanced['Ba'].b_iso.free)
-print("atoms_enhanced2['Ba'].b_iso.free", atoms_enhanced2['Ba'].b_iso.free)
diff --git a/tmp/unsorted/basic_single-fit_pd-neut-cwl_LBCO-HRPT.py b/tmp/unsorted/basic_single-fit_pd-neut-cwl_LBCO-HRPT.py
deleted file mode 100644
index 05e82bc9a..000000000
--- a/tmp/unsorted/basic_single-fit_pd-neut-cwl_LBCO-HRPT.py
+++ /dev/null
@@ -1,736 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: LBCO, HRPT
-#
-# This example demonstrates how to use the EasyDiffraction API in a
-# simplified, user-friendly manner that closely follows the GUI workflow
-# for a Rietveld refinement of La0.5Ba0.5CoO3 crystal structure using
-# constant wavelength neutron powder diffraction data from HRPT at PSI.
-#
-# It is intended for users with minimal programming experience who want
-# to learn how to perform standard crystal structure fitting using
-# diffraction data. This script covers creating a project, adding sample
-# models and experiments, performing analysis, and refining parameters.
-#
-# Only a single import of `easydiffraction` is required, and all
-# operations are performed through high-level components of the
-# `project` object, such as `project.sample_models`,
-# `project.experiments`, and `project.analysis`. The `project` object is
-# the main container for all information.
-
-# %% [markdown]
-# ## Import Library
-
-# %%
-# %%
-import os
-
-import easydiffraction as ed
-from easydiffraction.utils.logging import console
-from easydiffraction.utils.logging import log
-
-# %%
-print(os.getenv('TERM_PROGRAM'))
-
-# %%
-# !echo $TERM_PROGRAM
-
-# %%
-
-# Logger.configure(
-# level=Logger.Level.DEBUG,
-# mode=Logger.Mode.VERBOSE,
-# reaction=Logger.Reaction.WARN,
-# )
-
-
-console.print('Initializing logger 1a', '111', 'Initializing logger 1b')
-log.debug('Initializing logger 2a', '222', 'Initializing logger 2b')
-log.info('Initializing logger INFO')
-log.warning('Initializing logger WARNING')
-log.debug('a')
-# log.error("Initializing logger ERROR")
-log.debug('b')
-# log.critical("Initializing logger CRITICAL")
-console.chapter('Chapter: Initializing logger 7')
-console.section('Section: Initializing logger 8')
-console.paragraph('Paragraph: Initializing logger 9')
-console.print('aaa')
-# exit()
-
-
-# %% [markdown]
-# ## Step 1: Create a Project
-#
-# This section explains how to create a project and define its metadata.
-
-# %% [markdown]
-# #### Create Project
-
-# %%
-project = ed.Project(name='lbco_hrpt')
-
-# %% [markdown]
-# #### Set Project Metadata
-
-# %%
-project.info.title = 'La0.5Ba0.5CoO3 at HRPT@PSI'
-project.info.description = """This project demonstrates a standard
-refinement of La0.5Ba0.5CoO3, which crystallizes in a perovskite-type
-structure, using neutron powder diffraction data collected in constant
-wavelength mode at the HRPT diffractometer (PSI)."""
-
-# %% [markdown]
-# #### Show Project Metadata as CIF
-
-# %%
-project.info.show_as_cif()
-
-# %% [markdown]
-# #### Save Project
-#
-# When saving the project for the first time, you need to specify the
-# directory path. In the example below, the project is saved to a
-# temporary location defined by the system.
-
-# %%
-project.save_as(dir_path='lbco_hrpt', temporary=True)
-
-# %% [markdown]
-# #### Set Up Data Plotter
-
-# %% [markdown]
-# Show supported plotting engines.
-
-# %%
-project.plotter.show_supported_engines()
-
-# %% [markdown]
-# Show current plotting configuration.
-
-# %%
-project.plotter.show_config()
-
-# %% [markdown]
-# Set plotting engine.
-
-# %%
-# project.plotter.engine = 'plotly'
-
-# %%
-project.tabler.show_config()
-project.tabler.show_supported_engines()
-#project.tabler.engine = 'rich'
-
-# %% [markdown]
-# ## Step 2: Define Sample Model
-#
-# This section shows how to add sample models and modify their
-# parameters.
-
-# %% [markdown]
-# #### Add Sample Model
-
-# %%
-project.sample_models.add_minimal(name='lbco')
-
-# %% [markdown]
-# #### Show Defined Sample Models
-#
-# Show the names of the models added. These names are used to access the
-# model using the syntax: `project.sample_models['model_name']`. All
-# model parameters can be accessed via the `project` object.
-
-# %%
-project.sample_models.show_names()
-
-# %% [markdown]
-# #### Set Space Group
-#
-# Modify the default space group parameters.
-
-# %%
-project.sample_models['lbco'].space_group.name_h_m = 'P m -3 m'
-project.sample_models['lbco'].space_group.it_coordinate_system_code = '1'
-
-# %% [markdown]
-# #### Set Unit Cell
-#
-# Modify the default unit cell parameters.
-
-# %%
-project.sample_models['lbco'].cell.length_a = 3.88
-
-# %% [markdown]
-# #### Set Atom Sites
-#
-# Add atom sites to the sample model.
-
-# %%
-project.sample_models['lbco'].atom_sites.add_from_args(
- label='La',
- type_symbol='La',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=0.5,
- occupancy=0.5,
-)
-project.sample_models['lbco'].atom_sites.add_from_args(
- label='Ba',
- type_symbol='Ba',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- b_iso=0.5,
- occupancy=0.5,
-)
-project.sample_models['lbco'].atom_sites.add_from_args(
- label='Co',
- type_symbol='Co',
- fract_x=0.5,
- fract_y=0.5,
- fract_z=0.5,
- wyckoff_letter='b',
- b_iso=0.5,
-)
-project.sample_models['lbco'].atom_sites.add_from_args(
- label='O',
- type_symbol='O',
- fract_x=0,
- fract_y=0.5,
- fract_z=0.5,
- wyckoff_letter='c',
- b_iso=0.5,
-)
-
-# %% [markdown]
-# #### Apply Symmetry Constraints
-
-# %%
-project.sample_models['lbco'].apply_symmetry_constraints()
-
-# %% [markdown]
-# #### Show Sample Model as CIF
-
-# %%
-project.sample_models['lbco'].show_as_cif()
-
-# %% [markdown]
-# #### Show Sample Model Structure
-
-# %%
-project.sample_models['lbco'].show_structure()
-
-# %% [markdown]
-# #### Save Project State
-#
-# Save the project state after adding the sample model. This ensures
-# that all changes are stored and can be accessed later. The project
-# state is saved in the directory specified during project creation.
-
-# %%
-project.save()
-
-# %% [markdown]
-# ## Step 3: Define Experiment
-#
-# This section shows how to add experiments, configure their parameters,
-# and link the sample models defined in the previous step.
-
-# %% [markdown]
-# #### Download Measured Data
-#
-# Download the data file from the EasyDiffraction repository on GitHub.
-
-# %%
-ed.download_from_repository('hrpt_lbco.xye', destination='data')
-
-# %% [markdown]
-# #### Add Diffraction Experiment
-
-# %%
-project.experiments.add_from_data_path(
- name='hrpt',
- data_path='data/hrpt_lbco.xye',
- sample_form='powder',
- beam_mode='constant wavelength',
- radiation_probe='neutron',
-)
-
-# %% [markdown]
-# #### Show Defined Experiments
-
-# %%
-project.experiments.show_names()
-
-# %% [markdown]
-# #### Show Measured Data
-
-# %%
-project.plot_meas(expt_name='hrpt')
-
-# %% [markdown]
-# #### Set Instrument
-#
-# Modify the default instrument parameters.
-
-# %%
-project.experiments['hrpt'].instrument.setup_wavelength = 1.494
-project.experiments['hrpt'].instrument.calib_twotheta_offset = 0.6
-
-# %% [markdown]
-# #### Set Peak Profile
-#
-# Show supported peak profile types.
-
-# %%
-project.experiments['hrpt'].show_supported_peak_profile_types()
-
-# %% [markdown]
-# Show the current peak profile type.
-
-# %%
-project.experiments['hrpt'].show_current_peak_profile_type()
-
-# %% [markdown]
-# Select the desired peak profile type.
-
-# %%
-project.experiments['hrpt'].peak_profile_type = 'pseudo-voigt'
-
-# %% [markdown]
-# Modify default peak profile parameters.
-
-# %%
-project.experiments['hrpt'].peak.broad_gauss_u = 0.1
-project.experiments['hrpt'].peak.broad_gauss_v = -0.1
-project.experiments['hrpt'].peak.broad_gauss_w = 0.1
-project.experiments['hrpt'].peak.broad_lorentz_x = 0
-project.experiments['hrpt'].peak.broad_lorentz_y = 0.1
-
-# %% [markdown]
-# #### Set Background
-
-# %% [markdown]
-# Show supported background types.
-
-# %%
-project.experiments['hrpt'].show_supported_background_types()
-
-# %% [markdown]
-# Show current background type.
-
-# %%
-project.experiments['hrpt'].show_current_background_type()
-
-# %% [markdown]
-# Select the desired background type.
-
-# %%
-project.experiments['hrpt'].background_type = 'line-segment'
-
-# %% [markdown]
-# Add background points.
-
-# %%
-project.experiments['hrpt'].background.add_from_args(x=10, y=170)
-project.experiments['hrpt'].background.add_from_args(x=30, y=170)
-project.experiments['hrpt'].background.add_from_args(x=50, y=170)
-project.experiments['hrpt'].background.add_from_args(x=110, y=170)
-project.experiments['hrpt'].background.add_from_args(x=165, y=170)
-
-# %% [markdown]
-# Show current background points.
-
-# %%
-project.experiments['hrpt'].background.show()
-
-# %% [markdown]
-# #### Set Linked Phases
-#
-# Link the sample model defined in the previous step to the experiment.
-
-# %%
-project.experiments['hrpt'].linked_phases.add_from_args(id='lbco', scale=10.0)
-
-# %% [markdown]
-# #### Show Experiment as CIF
-
-# %%
-project.experiments['hrpt'].show_as_cif()
-
-# %% [markdown]
-# #### Save Project State
-
-# %%
-project.save()
-
-# %% [markdown]
-# ## Step 4: Perform Analysis
-#
-# This section explains the analysis process, including how to set up
-# calculation and fitting engines.
-#
-# #### Set Calculator
-#
-# Show supported calculation engines for this experiment.
-
-# %%
-project.experiments['hrpt'].show_supported_calculator_types()
-
-# %% [markdown]
-# Show current calculation engine for this experiment.
-
-# %%
-project.experiments['hrpt'].show_current_calculator_type()
-
-# %% [markdown]
-# Select the desired calculation engine.
-
-# %%
-project.experiments['hrpt'].calculator_type = 'cryspy'
-
-# %% [markdown]
-# #### Show Calculated Data
-
-# %%
-project.plot_calc(expt_name='hrpt')
-
-# %% [markdown]
-# #### Plot Measured vs Calculated
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41, show_residual=True)
-
-# %% [markdown]
-# #### Show Parameters
-#
-# Show all parameters of the project.
-
-# %%
-project.analysis.display.all_params()
-
-# %% [markdown]
-# Show all fittable parameters.
-
-# %%
-project.analysis.display.fittable_params()
-
-# %% [markdown]
-# Show only free parameters.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# Show how to access parameters in the code.
-
-# %%
-project.analysis.display.how_to_access_parameters()
-
-# %% [markdown]
-# #### Set Fit Mode
-
-# %%
-project.analysis.fit_mode.mode = 'single'
-
-# %% [markdown]
-# #### Set Minimizer
-#
-# Show supported fitting engines.
-
-# %%
-project.analysis.show_available_minimizers()
-
-# %% [markdown]
-# Show current fitting engine.
-
-# %%
-project.analysis.show_current_minimizer()
-
-# %% [markdown]
-# Select desired fitting engine.
-
-# %%
-project.analysis.current_minimizer = 'lmfit (leastsq)'
-
-# %% [markdown]
-# ### Perform Fit 1/5
-#
-# Set sample model parameters to be refined.
-
-# %%
-project.sample_models['lbco'].cell.length_a.free = True
-
-# %% [markdown]
-# Set experiment parameters to be refined.
-
-# %%
-project.experiments['hrpt'].linked_phases['lbco'].scale.free = True
-project.experiments['hrpt'].instrument.calib_twotheta_offset.free = True
-project.experiments['hrpt'].background['10'].y.free = True
-project.experiments['hrpt'].background['30'].y.free = True
-project.experiments['hrpt'].background['50'].y.free = True
-project.experiments['hrpt'].background['110'].y.free = True
-project.experiments['hrpt'].background['165'].y.free = True
-
-# %% [markdown]
-# Show free parameters after selection.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# #### Run Fitting
-
-# %%
-project.tabler.engine = 'rich'
-project.sample_models['lbco'].cell.length_a = 3.88
-project.analysis.fit()
-
-# %% [markdown]
-# #### Plot Measured vs Calculated
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41, show_residual=True)
-
-# %% [markdown]
-# #### Save Project State
-
-# %%
-project.save_as(dir_path='lbco_hrpt', temporary=True)
-
-# %% [markdown]
-# ### Perform Fit 2/5
-#
-# Set more parameters to be refined.
-
-# %%
-project.experiments['hrpt'].peak.broad_gauss_u.free = True
-project.experiments['hrpt'].peak.broad_gauss_v.free = True
-project.experiments['hrpt'].peak.broad_gauss_w.free = True
-project.experiments['hrpt'].peak.broad_lorentz_y.free = True
-
-# %% [markdown]
-# Show free parameters after selection.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# #### Run Fitting
-
-# %%
-project.analysis.fit()
-
-# %% [markdown]
-# #### Plot Measured vs Calculated
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41, show_residual=True)
-
-# %% [markdown]
-# #### Save Project State
-
-# %%
-project.save_as(dir_path='lbco_hrpt', temporary=True)
-
-# %% [markdown]
-# ### Perform Fit 3/5
-#
-# Set more parameters to be refined.
-
-# %%
-project.sample_models['lbco'].atom_sites['La'].b_iso.free = True
-project.sample_models['lbco'].atom_sites['Ba'].b_iso.free = True
-project.sample_models['lbco'].atom_sites['Co'].b_iso.free = True
-project.sample_models['lbco'].atom_sites['O'].b_iso.free = True
-
-# %% [markdown]
-# Show free parameters after selection.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# #### Run Fitting
-
-# %%
-project.analysis.fit()
-
-# %% [markdown]
-# #### Plot Measured vs Calculated
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41, show_residual=True)
-
-# %% [markdown]
-# #### Save Project State
-
-# %%
-project.save_as(dir_path='lbco_hrpt', temporary=True)
-
-# %% [markdown]
-# ### Perform Fit 4/5
-#
-# #### Set Constraints
-#
-# Set aliases for parameters.
-
-# %%
-project.analysis.aliases.add_from_args(
- label='biso_La',
- param_uid=project.sample_models['lbco'].atom_sites['La'].b_iso.uid,
-)
-project.analysis.aliases.add_from_args(
- label='biso_Ba',
- param_uid=project.sample_models['lbco'].atom_sites['Ba'].b_iso.uid,
-)
-
-# %% [markdown]
-# Set constraints.
-
-# %%
-project.analysis.constraints.add_from_args(lhs_alias='biso_Ba', rhs_expr='biso_La')
-
-# %% [markdown]
-# Show defined constraints.
-
-# %%
-project.analysis.display.constraints()
-
-# %% [markdown]
-# Show free parameters before applying constraints.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# Apply constraints.
-
-# %%
-project.analysis.apply_constraints()
-
-# %% [markdown]
-# Show free parameters after applying constraints.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# #### Run Fitting
-
-# %%
-project.analysis.fit()
-
-# %% [markdown]
-# #### Plot Measured vs Calculated
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41, show_residual=True)
-
-# %% [markdown]
-# #### Save Project State
-
-# %%
-project.save_as(dir_path='lbco_hrpt', temporary=True)
-
-# %% [markdown]
-# ### Perform Fit 5/5
-#
-# #### Set Constraints
-#
-# Set more aliases for parameters.
-
-# %%
-project.analysis.aliases.add_from_args(
- label='occ_La',
- param_uid=project.sample_models['lbco'].atom_sites['La'].occupancy.uid,
-)
-project.analysis.aliases.add_from_args(
- label='occ_Ba',
- param_uid=project.sample_models['lbco'].atom_sites['Ba'].occupancy.uid,
-)
-
-# %% [markdown]
-# Set more constraints.
-
-# %%
-project.analysis.constraints.add_from_args(
- lhs_alias='occ_Ba',
- rhs_expr='1 - occ_La',
-)
-
-# %% [markdown]
-# Show defined constraints.
-
-# %%
-project.analysis.display.constraints()
-
-# %% [markdown]
-# Apply constraints.
-
-# %%
-project.analysis.apply_constraints()
-
-# %% [markdown]
-# Set sample model parameters to be refined.
-
-# %%
-project.sample_models['lbco'].atom_sites['La'].occupancy.free = True
-
-# %% [markdown]
-# Show free parameters after selection.
-
-# %%
-project.analysis.display.free_params()
-
-# %% [markdown]
-# #### Run Fitting
-
-# %%
-project.analysis.fit()
-
-# %% [markdown]
-# #### Plot Measured vs Calculated
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41, show_residual=True)
-
-# %% [markdown]
-# #### Save Project State
-
-# %%
-project.save_as(dir_path='lbco_hrpt', temporary=True)
-
-# %% [markdown]
-# ## Step 5: Summary
-#
-# This final section shows how to review the results of the analysis.
-
-# %% [markdown]
-# #### Show Project Summary
-
-
-# %%
-project.summary.show_report()
diff --git a/tmp/unsorted/cryst-struct_pd-neut-tof_multiphase-BSFTO-HRPT.py b/tmp/unsorted/cryst-struct_pd-neut-tof_multiphase-BSFTO-HRPT.py
deleted file mode 100644
index e7e6c1d62..000000000
--- a/tmp/unsorted/cryst-struct_pd-neut-tof_multiphase-BSFTO-HRPT.py
+++ /dev/null
@@ -1,269 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: BSFTO, HRPT
-#
-# This example demonstrates a Rietveld refinement of Bi1−xSmxFe0.94Ti0.06O3
-# crystal and magnetic structure...
-
-# %% [markdown]
-# ## Import Library
-
-# %%
-from easydiffraction import Experiment
-from easydiffraction import Project
-from easydiffraction import SampleModel
-
-# %% [markdown]
-# ## Define Sample Models
-#
-# This section shows how to add sample models and modify their parameters.
-#
-# ### Create Sample Model 1: Orthorhombic phase
-
-# %%
-model_1 = SampleModel('ort')
-
-# %% [markdown]
-# #### Set Space Group
-
-# %%
-model_1.space_group.name_h_m = 'P b a m'
-model_1.space_group.it_coordinate_system_code = 'abc'
-
-# %% [markdown]
-# #### Set Unit Cell
-
-# %%
-model_1.cell.length_a = 5.588
-model_1.cell.length_b = 11.125
-model_1.cell.length_c = 7.876
-
-# %% [markdown]
-# #### Set Atom Sites
-
-# %%
-model_1.atom_sites.add('Bi1', 'Bi', 0.702, 0.114, 0, wyckoff_letter='g', b_iso=0.0, occupancy=0.88)
-model_1.atom_sites.add('Sm1', 'Sm', 0.702, 0.114, 0, wyckoff_letter='g', b_iso=0.0, occupancy=0.12)
-model_1.atom_sites.add('Bi2', 'Bi', 0.751, 0.132, 0.5, wyckoff_letter='h', b_iso=0.0, occupancy=0.88)
-model_1.atom_sites.add('Sm2', 'Sm', 0.751, 0.132, 0.5, wyckoff_letter='h', b_iso=0.0, occupancy=0.12)
-model_1.atom_sites.add('Fe', 'Fe', 0.236, 0.121, 0.259, wyckoff_letter='i', b_iso=0.0, occupancy=0.94)
-model_1.atom_sites.add('Ti', 'Ti', 0.236, 0.121, 0.259, wyckoff_letter='i', b_iso=0.0, occupancy=0.06)
-model_1.atom_sites.add('O1', 'O', 0.258, 0.151, 0, wyckoff_letter='g', b_iso=0.0, occupancy=1.0)
-model_1.atom_sites.add('O2', 'O', 0.316, 0.093, 0.5, wyckoff_letter='h', b_iso=0.0, occupancy=1.0)
-model_1.atom_sites.add('O3', 'O', 0.002, 0.258, 0.299, wyckoff_letter='i', b_iso=0.0, occupancy=1.0)
-model_1.atom_sites.add('O4', 'O', 0, 0.5, 0.264, wyckoff_letter='f', b_iso=0.0, occupancy=1.0)
-model_1.atom_sites.add('O5', 'O', 0, 0, 0.198, wyckoff_letter='e', b_iso=0.0, occupancy=1.0)
-
-# %% [markdown]
-# ### Create Sample Model 2: Rhombohedral phase
-
-# %%
-model_2 = SampleModel('rho')
-
-# %% [markdown]
-# #### Set Space Group
-
-# %%
-model_2.space_group.name_h_m = 'R 3 c'
-model_2.space_group.it_coordinate_system_code = 'h'
-
-# %% [markdown]
-# #### Set Unit Cell
-
-# %%
-model_2.cell.length_a = 5.568
-model_2.cell.length_c = 13.758
-
-# %% [markdown]
-# #### Set Atom Sites
-
-# %%
-model_2.atom_sites.add('Bi', 'Bi', 0, 0, 0, wyckoff_letter='a', b_iso=0.0, occupancy=0.88)
-model_2.atom_sites.add('Sm', 'Sm', 0, 0, 0, wyckoff_letter='a', b_iso=0.0, occupancy=0.12)
-model_2.atom_sites.add('Fe', 'Fe', 0, 0, 0.223, wyckoff_letter='a', b_iso=0.0, occupancy=0.94)
-model_2.atom_sites.add('Ti', 'Ti', 0, 0, 0.223, wyckoff_letter='a', b_iso=0.0, occupancy=0.06)
-model_2.atom_sites.add('O', 'O', 0.436, 0.022, 0.958, wyckoff_letter='b', b_iso=0.0, occupancy=1.0)
-
-# %% [markdown]
-# ## Define Experiment
-#
-# This section shows how to add experiments, configure their parameters,
-# and link the sample models defined in the previous step.
-#
-# #### Download Data
-
-# %%
-# download_from_repository('hrpt_n_Bi0p88Sm0p12Fe0p94Ti0p06O3_DW_V_9x8x52_1p49_HI.xye',
-# branch='develop',
-# destination='data')
-
-# %% [markdown]
-# #### Create Experiment
-
-# %%
-experiment = Experiment('hrpt',
- data_path='data/hrpt_n_Bi0p88Sm0p12Fe0p94Ti0p06O3_DW_V_9x8x52_1p49_HI.xye')
-
-# %% [markdown]
-# #### Set Instrument
-
-# %%
-experiment.instrument.setup_wavelength = 1.494
-experiment.instrument.calib_twotheta_offset = 0.14
-
-# %% [markdown]
-# #### Set Peak Profile
-
-# %%
-experiment.peak.broad_gauss_u = 0.7
-experiment.peak.broad_gauss_v = -0.41
-experiment.peak.broad_gauss_w = 0.18
-experiment.peak.broad_lorentz_x = 0
-experiment.peak.broad_lorentz_y = 0.21
-
-# %% [markdown]
-# #### Set Background
-
-# %% [markdown]
-# Select the background type.
-
-# %%
-experiment.background_type = 'line-segment'
-
-# %% [markdown]
-# Add background points.
-
-# %%
-experiment.background.add(x=10, y=865)
-experiment.background.add(x=30, y=888)
-experiment.background.add(x=50, y=893)
-experiment.background.add(x=110, y=874)
-experiment.background.add(x=165, y=702)
-
-# %% [markdown]
-# #### Set Linked Phases
-
-# %%
-experiment.linked_phases.add('ort', scale=0.07)
-experiment.linked_phases.add('rho', scale=0.21)
-
-# %% [markdown]
-# ## Define Project
-#
-# The project object is used to manage sample models, experiments, and analysis.
-#
-# #### Create Project
-
-# %%
-project = Project()
-
-# %% [markdown]
-# #### Set Plotting Engine
-
-# %%
-project.plotter.engine = 'plotly'
-
-# %% [markdown]
-# #### Add Sample Models
-
-# %%
-project.sample_models.add(model_1)
-project.sample_models.add(model_2)
-
-# %% [markdown]
-# #### Show Sample Models
-
-# %%
-project.sample_models.show_names()
-
-# %% [markdown]
-# #### Add Experiments
-
-# %%
-project.experiments.add(experiment)
-
-# %% [markdown]
-# #### Set Excluded Regions
-#
-# Show measured data as loaded from the file.
-
-# %%
-project.plot_meas(expt_name='hrpt')
-
-# %% [markdown]
-# Add excluded regions.
-
-# %%
-experiment.excluded_regions.add(start=0, end=10)
-experiment.excluded_regions.add(start=160, end=180)
-
-# %% [markdown]
-# Show excluded regions.
-
-# %%
-experiment.excluded_regions.show()
-
-# %% [markdown]
-# Show measured data after adding excluded regions.
-
-# %%
-project.plot_meas(expt_name='hrpt')
-
-# %% [markdown]
-# Show experiment as CIF.
-
-# %%
-project.experiments['hrpt'].show_as_cif()
-
-# %% [markdown]
-# ## Perform Analysis
-#
-# This section outlines the analysis process, including how to configure
-# calculation and fitting engines.
-#
-# #### Set Minimizer
-
-# %%
-project.analysis.current_minimizer = 'lmfit (leastsq)'
-
-# %% [markdown]
-# #### Set Fitting Parameters
-#
-# Set sample model parameters to be optimized.
-
-# %%
-# model_1.cell.length_a.free = True
-# model_1.atom_sites['Co'].b_iso.free = True
-# model_1.atom_sites['O'].b_iso.free = True
-
-# model_2.cell.length_a.free = True
-
-# %% [markdown]
-# Set experiment parameters to be optimized.
-
-# %%
-experiment.instrument.calib_twotheta_offset.free = True
-
-# %%
-experiment.peak.broad_gauss_u.free = True
-experiment.peak.broad_gauss_v.free = True
-experiment.peak.broad_gauss_w.free = True
-experiment.peak.broad_lorentz_y.free = True
-
-# %%
-experiment.linked_phases['ort'].scale.free = True
-experiment.linked_phases['rho'].scale.free = True
-
-for point in experiment.background:
- point.y.free = True
-
-# %% [markdown]
-# #### Perform Fit
-
-# %%
-project.analysis.fit()
-
-# %% [markdown]
-# #### Plot Measured vs Calculated
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt')
diff --git a/tmp/unsorted/display.py b/tmp/unsorted/display.py
deleted file mode 100644
index 1fd08a686..000000000
--- a/tmp/unsorted/display.py
+++ /dev/null
@@ -1,413 +0,0 @@
-import sys, os
-sys.path.insert(0, "src")
-os.chdir("/Users/andrewsazonov/Development/github.com/EasyScience/diffraction-lib")
-import easydiffraction as ed
-
-project = ed.Project()
-
-print(project.tabler.engine)
-project.tabler.engine = 'pandas'
-project.tabler.engine = 'rich'
-project.tabler.engine = 'rich2'
-project.tabler.engine = 'pandas'
-
-project.tabler.show_supported_engines()
-
-project.tabler.engine = 'rich'
-project.tabler.engine = 'pandas'
-project.tabler.engine = 'rich2'
-project.tabler.engine = 'rich'
-
-project.tabler.show_supported_engines()
-
-
-
-# +
-import pyarrow as pa
-
-# Creating two tables to join
-left_table = pa.table({'key': [1, 2, 3], 'value_left': ['A', 'B', 'C']})
-right_table = pa.table({'key': [1, 2, 3], 'value_right': ['X', 'Y', 'Z']})
-
-# Performing an inner join on the 'key' column
-joined_table = left_table.join(right_table, keys='key')
-print(joined_table)
-# -
-
-
-
-# +
-import polars as pl
-import pandas as pd
-
-df = pl.DataFrame({
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [32, 28, 36],
- "City": ["London", "Paris", "New York"],
-}).to_pandas()
-
-alignments = ["left", "center", "right"]
-
-styles = [
- {"selector": "th", "props": [("border", "1px solid black"), ("text-align", "center")]},
- {"selector": "td", "props": [("border", "1px solid black")]},
-]
-
-styled = df.style.set_table_styles(styles).apply(
- lambda row: ["background-color: #f9f9f9" if row.name % 2 else "" for _ in row], axis=1
-)
-
-for col, align in zip(df.columns, alignments):
- styled = styled.set_properties(subset=[col], **{"text-align": align})
-
-styled # ✅ works in Jupyter, plain Pandas Styler
-
-# +
-from itables import options
-
-options.allow_html = True
-
-# +
-import polars as pl
-import pandas as pd
-
-df = pl.DataFrame({
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [32, 28, 36],
- "City": ["London", "Paris", "New York"],
-}).to_pandas()
-
-alignments = ["left", "center", "right"]
-
-styles = [
- {"selector": "th", "props": [("border", "1px solid black"), ("text-align", "center")]},
- {"selector": "td", "props": [("border", "1px solid black")]},
-]
-
-styled = df.style.set_table_styles(styles).apply(
- lambda row: ["background-color: #f9f9f9" if row.name % 2 else "" for _ in row], axis=1
-)
-
-for col, align in zip(df.columns, alignments):
- styled = styled.set_properties(subset=[col], **{"text-align": align})
-
-styled # ✅ works in Jupyter, plain Pandas Styler
-
-# +
-import pyarrow as pa
-import pandas as pd
-
-schema = pa.schema([
- pa.field("Name", pa.string(), metadata={"align": "left"}),
- pa.field("Age", pa.int32(), metadata={"align": "center"}),
- pa.field("City", pa.string(), metadata={"align": "right"}),
-])
-
-table = pa.Table.from_pydict(
- {"Name": ["Alice", "Bob", "Charlie"], "Age": [32, 28, 36], "City": ["London", "Paris", "New York"]},
- schema=schema
-)
-
-df = table.to_pandas()
-alignments = [field.metadata.get(b"align", b"left").decode() for field in schema]
-
-styled = df.style.apply(
- lambda row: ["background-color: #f2f2f2" if row.name % 2 else "" for _ in row], axis=1
-)
-
-for col, align in zip(df.columns, alignments):
- styled = styled.set_properties(subset=[col], **{"text-align": align})
-
-styled # ✅ works in Jupyter
-
-# +
-import pandas as pd
-import ipydatagrid as gd
-from IPython.display import display
-
-df = pd.DataFrame({
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [32, 28, 36],
- "City": ["London", "Paris", "New York"],
-})
-
-grid = gd.DataGrid(
- df,
- style={
- "header": {"font_weight": "bold", "text_align": "center", "background_color": "#ddd"},
- "row_even": {"background_color": "#f9f9f9"},
- "row_odd": {"background_color": "#ffffff"},
- "cell": {"border": "1px solid black"},
- "column_Name": {"text_align": "left"},
- "column_Age": {"text_align": "center"},
- "column_City": {"text_align": "right"},
- },
- auto_fit_columns=True,
-)
-
-display(grid) # ✅ force Jupyter to show the widget instead of repr
-
-# +
-import pandas as pd
-from itables import init_notebook_mode, show
-
-init_notebook_mode(all_interactive=True) # global setup
-
-df = pd.DataFrame({
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [32, 28, 36],
- "City": ["London", "Paris", "New York"],
-})
-
-alignments = ["left", "center", "right"]
-
-styled = df.style.apply(
- lambda row: ["background-color: red" if row.name % 2 else "" for _ in row], axis=1
-)
-
-for col, align in zip(df.columns, alignments):
- styled = styled.set_properties(subset=[col], **{"text-align": align})
-
-# ✅ must pass allow_html=True here
-show(styled, allow_html=True)
-
-# +
-from ipydatagrid import DataGrid
-from IPython.display import display
-import pandas as pd
-
-df = pd.DataFrame({
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [25, 30, 35],
- "Score": [85.5, 90.2, 88.8],
-})
-
-grid = DataGrid(df)
-display(grid) # <-- Should render interactive table if widgets are enabled
-
-# +
-import pandas as pd
-
-# Example dataframe
-df = pd.DataFrame({
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [25, 30, 35],
- "Score": [85.5, 90.2, 88.8],
- "_align": ["left", "center", "right"] # alignment metadata
-})
-
-# Exclude _align when displaying
-display(df.drop(columns="_align"))
-
-# Define a styler
-styled = (
- df.style
- .set_properties(**{
- "border": "1px solid grey",
- "border-collapse": "collapse",
- })
- .set_table_styles(
- [
- {"selector": "th", "props": [("text-align", "center"), ("background-color", "#f2f2f2")]},
- {"selector": "td", "props": [("padding", "4px 8px")]},
- ],
- overwrite=False,
- )
- .apply(lambda s: ["background-color: #f9f9f9" if i % 2 == 0 else "" for i in range(len(s))], axis=0)
-)
-
-# Apply column-specific alignment
-for col, a in align.items():
- styled = styled.set_properties(subset=[col], **{"text-align": a})
-
-display(styled)
-
-
-# +
-import pandas as pd
-
-# Build DataFrame with MultiIndex columns
-df = pd.DataFrame({
- ("Name", "left"): ["Alice", "Bob", "Charlie"],
- ("Age", "center"): [25, 3000, 35],
- ("Score", "right"): [85.5, 90.2, 88.8],
-})
-
-filtered_df = df[['Name', 'Age']]
-print(filtered_df)
-# -
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-# +
-import pandas as pd
-
-# Build DataFrame with MultiIndex columns
-df = pd.DataFrame({
- ("Name", "left"): ["Alice", "Bob", "Charlie"],
- ("Age", "center"): [25, 30, 35],
- ("Score", "right"): [85.5, 90.2, 88.8],
-})
-
-filtered =
-
-
-df.columns = pd.MultiIndex.from_tuples(df.columns, names=["#", "align"])
-
-# Extract alignments
-alignments = dict(zip(df.columns.get_level_values("#"),
- df.columns.get_level_values("align")))
-
-# Drop alignment level for display
-df_display = df.copy()
-#df_display.columns = df_display.columns.get_level_values("#")
-
-# Styler with alignment + number formatting
-def apply_alignment(styler, aligns):
- for col, align in aligns.items():
- styler = styler.set_properties(
- subset=[col],
- **{ "text-align": align }
- )
- return styler
-
-styled = apply_alignment(df_display.style, alignments).format(
- precision=2, # max 2 decimals
- na_rep="", # empty for NaN
-)
-
-
-html = styled.to_html(
- escape=False,
- index=False,
- #formatters=formatters,
- #border=0,
- #header=not skip_headers,
- )
-
-display(HTML(html))
-
-# +
-import pandas as pd
-
-# Create DataFrame with MultiIndex columns (name, alignment)
-df = pd.DataFrame(
- {
- ("#", "left"): [1, 2, 3],
- ("Name", "left"): ["Alice", "Bob", "Charlie"],
- ("Age", "center"): [25, 30, 35],
- ("Score", "right"): [85.5, 90.2, 88.8],
- }
-)
-
-# Extract alignments in a simple way
-alignments = {col: align for col, align in df.columns}
-
-# Drop MultiIndex for display (keep only column names)
-df.columns = [col for col, _ in df.columns]
-
-# Apply alignment via Styler
-styler = df.style.set_properties(**{
- "text-align": "center" # default
-})
-for col, align in alignments.items():
- styler = styler.set_properties(subset=[col], **{"text-align": align})
-
-# Hide the pandas default index
-styler = styler.hide(axis="index")
-
-# Optional: set precision for numeric formatting
-styler = styler.format(precision=1)
-
-styler
-
-# +
-import pandas as pd
-
-df = pd.DataFrame({
- "_align": ["center", "left", "left"], # alignment metadata
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [25, 30000, 35],
- "Score": [85.5, 90.2, 88.8],
-})
-
-# Exclude _align when displaying
-#display(df.drop(columns="_align"))
-
-# Use _align column when building Styler
-align = dict(zip(df.columns[:-1], df["_align"]))
-print(align.values())
-#styled = df.drop(columns="_align").style.set_properties(
-# **{f"text-align": v for v in align.values()}
-#)
-
-# Apply alignment via Styler
-styled = df.style.set_properties(**{
- "text-align": "center" # default
-})
-for col, align in alignments.items():
- styled = styler.set_properties(subset=[col], **{"text-align": align})
-
-html = styled.to_html(
- escape=False,
- index=False,
- #formatters=formatters,
- #border=0,
- #header=not skip_headers,
- )
-display(HTML(html))
-
-
-print(df.index)
-# -
-
-
-
-# +
-df = pd.DataFrame({
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [25, 30, 35],
- "Score": [85.5, 90.2, 88.8],
-})
-
-df.attrs["align"] = {"Name": "left", "Age": "center", "Score": "right"}
-
-# Retrieve later
-align = df.attrs.get("align", {})
-styled = df.style.set_properties(
- **{col: f"text-align: {a}" for col, a in align.items()}
-)
-html = styled.to_html(
- escape=False,
- index=False,
- #formatters=formatters,
- #border=0,
- #header=not skip_headers,
- )
-display(HTML(html))
-# -
-
-
diff --git a/tmp/unsorted/display2.py b/tmp/unsorted/display2.py
deleted file mode 100644
index 47a325a33..000000000
--- a/tmp/unsorted/display2.py
+++ /dev/null
@@ -1,28 +0,0 @@
-import pandas as pd
-
-df = pd.DataFrame({
- "Name": ["Alice", "Bob", "Charlie"],
- "Age": [25, 30000, 35],
- "Score": [85.5, 90.2, 88.8],
-})
-
-df
-
-# Filtering
-df = df[['Name', 'Age']]
-
-alignments = ["left", "center", "right"]
-
-styles = [
- {"selector": "th", "props": [("border", "1px solid green"), ("text-align", "center")]},
- {"selector": "td", "props": [("border", "1px solid red")]},
-]
-
-styled = df.style.set_table_styles(styles)
-
-for col, align in zip(df.columns, alignments):
- styled = styled.set_properties(subset=[col], **{"text-align": align})
-
-styled
-
-
diff --git a/tmp/unsorted/display3-Copy1.py b/tmp/unsorted/display3-Copy1.py
deleted file mode 100644
index 0da4deace..000000000
--- a/tmp/unsorted/display3-Copy1.py
+++ /dev/null
@@ -1,45 +0,0 @@
-import pandas as pd
-
-df = pd.DataFrame({
- ("Name", "left"): ["Alice", "Bob", "Charlie"],
- ("Age", "center"): [25, 3000, 35],
- ("Score", "right"): [6585.5, 90.202, -558.8],
-})
-df
-
-# Filtering
-df = df[['Name', 'Score']]
-df
-
-# +
-# Table Model
-# -
-
-#import sys, os
-#sys.path.insert(0, "src")
-#os.chdir("/Users/andrewsazonov/Development/github.com/EasyScience/diffraction-lib")
-import easydiffraction as ed
-
-from easydiffraction.display.tables import TableRenderer
-
-
-tabler = TableRenderer()
-
-tabler.render(df)
-
-
-
-tabler.show_config()
-tabler.show_supported_engines()
-
-tabler.show_current_engine()
-
-tabler.engine = 'pandas'
-
-tabler.render(df)
-
-tabler.show_supported_engines()
-
-
-
-
diff --git a/tmp/unsorted/display3.py b/tmp/unsorted/display3.py
deleted file mode 100644
index de7eed37f..000000000
--- a/tmp/unsorted/display3.py
+++ /dev/null
@@ -1,173 +0,0 @@
-import pandas as pd
-
-FLOAT_PRECISION = 4
-
-df = pd.DataFrame({
- ("Name", "left"): ["Alice", "Bob", "Charlie"],
- ("Age", "center"): [25, 3000, 35],
- ("Score", "right"): [6585.5, 90.202, -558.8],
-})
-df
-
-# Filtering
-df = df[['Name', 'Age', 'Score']]
-
-# +
-# Table Model
-# -
-
-# Force starting index from 1
-df.index += 1
-
-
-# +
-def rich_to_hex(color):
- from rich.color import Color
- c = Color.parse(color)
- rgb = c.get_truecolor()
- hex_value = "#{:02x}{:02x}{:02x}".format(*rgb)
- return hex_value
-
-# Styling
-rich_dim_color_dark = "grey35"
-rich_dim_color_light = "grey85"
-pd_dim_color_dark = rich_to_hex(rich_dim_color_dark)
-pd_dim_color_light = rich_to_hex(rich_dim_color_light)
-
-# +
-from easydiffraction.utils._vendored.theme_detect import is_dark
-from IPython import get_ipython
-
-def is_dark_theme() -> bool:
- """Return 'dark' or 'light'.
- If not running inside Jupyter, return default."""
- default = True
-
- in_jupyter = get_ipython() is not None and \
- get_ipython().__class__.__name__ == "ZMQInteractiveShell"
-
- if not in_jupyter:
- return default
-
- return True if is_dark() else False
-
-
-rich_dim_color = rich_dim_color_dark if is_dark_theme() else rich_dim_color_light
-pd_dim_color = pd_dim_color_dark if is_dark_theme() else pd_dim_color_light
-print("is_dark", is_dark_theme())
-print("rich_dim_color", rich_dim_color)
-print("pd_dim_color", pd_dim_color)
-
-
-# +
-# Model View: Rich
-from rich.table import Table
-from rich.console import Console
-from rich.box import Box
-# box.SQUARE
-# ┌─┬┐ top
-# │ ││ head
-# ├─┼┤ head_row
-# │ ││ mid
-# ├─┼┤ foot_row
-# ├─┼┤ foot_row
-# │ ││ foot
-# └─┴┘ bottom
-custom_box = Box(
- """\
-┌──┐
-│ │
-├──┤
-│ │
-├──┤
-├──┤
-│ │
-└──┘
-""",
- ascii=False,
-)
-
-
-console = Console()
-table = Table(
- title=None,
- box=custom_box,
- show_header=True,
- header_style='bold',
- border_style=rich_dim_color,
-)
-
-# Add index column header first
-#table.add_column("#", justify="right")
-table.add_column(style=rich_dim_color)
-
-# Add other column headers with alignment from 2nd level
-for col, align in zip(df.columns.get_level_values(0), df.columns.get_level_values(1)):
- table.add_column(str(col), justify=align)
-
-# Define precision
-float_fmt = (f"{{:.{FLOAT_PRECISION}f}}").format
-
-# Add rows (prepend the index value as first column)
-for idx, row in df.iterrows():
- formatted_row = [
- float_fmt(val) if isinstance(val, float) else str(val)
- for val in row
- ]
- #table.add_row(str(idx), *map(str, row))
- table.add_row(str(idx), *formatted_row)
-
-console.print(table)
-# -
-
-# Extract column alignments
-alignments = df.columns.get_level_values(1)
-alignments
-
-# Remove alignments from df (Keep only the first index level)
-df.columns = df.columns.get_level_values(0)
-df
-
-# +
-styled = (
- df.style
- .set_table_styles(
- [
- # Outer border on the entire table
- {"selector": " ", "props": [
- ("border", f"1px solid {pd_dim_color}"),
- ("border-collapse", "collapse")
- ]},
-
- # Horizontal border under header row
- {"selector": "thead", "props": [
- ("border-bottom", f"1px solid {pd_dim_color}")
- ]},
-
- # Remove all cell borders
- {"selector": "th, td", "props": [
- ("border", "none")
- ]},
-
- # Style for index column
- {"selector": "th.row0, th.row1, th.row2, th.row_heading", "props": [
- ("color", pd_dim_color),
- ("font-weight", "normal")
- ]},
- ]
- )
- .format(precision=FLOAT_PRECISION)
-)
-
-styled
-# -
-# column alignment
-for col, align in zip(df.columns, alignments):
- styled = styled.set_properties(subset=[col], **{"text-align": align})
-styled
-
-
-
-
-
-
diff --git a/tmp/unsorted/generate_overview_mermaid.py b/tmp/unsorted/generate_overview_mermaid.py
deleted file mode 100644
index 67dce703e..000000000
--- a/tmp/unsorted/generate_overview_mermaid.py
+++ /dev/null
@@ -1,309 +0,0 @@
-# SPDX-FileCopyrightText: 2021-2025 EasyDiffraction contributors
-# SPDX-License-Identifier: BSD-3-Clause
-
-"""Generate an overview Mermaid class diagram dynamically from code.
-
-This script scans the source tree with Python's AST to discover:
- - Classes and their inheritance
- - Key composition relationships (via __init__ assignments or property
- return annotations)
- - Collection "contains" relationships for DatablockCollection
-
-It renders an overview Mermaid classDiagram that automatically adapts
-to project structure changes. Analysis internals are intentionally
-omitted; we only keep the top-level link from Project to Analysis.
-
-Output: docs/architecture/overview-diagram.md
-
-Run (from repo root):
- pixi run python tools/generate_overview_mermaid.py
-"""
-
-from __future__ import annotations
-
-import ast
-from dataclasses import dataclass
-from dataclasses import field
-from pathlib import Path
-from typing import Dict
-from typing import Iterable
-from typing import List
-from typing import Optional
-from typing import Set
-from typing import Tuple
-
-REPO_ROOT = Path(__file__).resolve().parents[1]
-SRC_ROOT = REPO_ROOT / 'src' / 'easydiffraction'
-DOCS_OUT_DIR = REPO_ROOT / 'docs' / 'architecture'
-OUT_MD = DOCS_OUT_DIR / 'overview-diagram.md'
-
-
-@dataclass
-class ClassInfo:
- name: str
- module: str # e.g., experiments/experiment_types/powder.py
- bases: List[str] # base class names (unqualified)
- category: Optional[str] = None # container | collection | baseclass | measurement | model
- compositions: Set[str] = field(default_factory=set) # composed-with class names
- contains: Set[str] = field(default_factory=set) # collection element types
-
-
-INCLUDE_FILES = [
- # Project and Summary
- SRC_ROOT / 'project' / 'project.py',
- SRC_ROOT / 'project' / 'project_info.py',
- SRC_ROOT / 'summary' / 'summary.py',
- SRC_ROOT / 'analysis' / 'analysis.py',
- # Sample models
- SRC_ROOT / 'sample_models' / 'sample_models.py',
- SRC_ROOT / 'sample_models' / 'sample_model.py',
- SRC_ROOT / 'sample_models' / 'sample_model_types' / 'base.py',
- # Experiments
- SRC_ROOT / 'experiments' / 'experiments.py',
- SRC_ROOT / 'experiments' / 'experiment.py',
- SRC_ROOT / 'experiments' / 'experiment_types' / 'base.py',
-]
-
-
-def iter_experiment_type_files() -> Iterable[Path]:
- expt_dir = SRC_ROOT / 'experiments' / 'experiment_types'
- if not expt_dir.exists():
- return []
- skip = {'__init__.py', 'base.py', 'enums.py', 'instrument_mixin.py'}
- for py in sorted(expt_dir.glob('*.py')):
- if py.name in skip:
- continue
- yield py
-
-
-def parse_file(py_path: Path) -> Optional[ast.Module]:
- try:
- src = py_path.read_text(encoding='utf-8')
- return ast.parse(src)
- except Exception:
- return None
-
-
-def name_from_node(n: ast.AST) -> Optional[str]:
- if isinstance(n, ast.Name):
- return n.id
- if isinstance(n, ast.Attribute):
- # Return attribute tail (unqualified)
- return n.attr
- return None
-
-
-def discover_classes() -> Dict[str, ClassInfo]:
- files = list(INCLUDE_FILES) + list(iter_experiment_type_files())
- classes: Dict[str, ClassInfo] = {}
-
- for py in files:
- mod = parse_file(py)
- if not mod:
- continue
- rel_module = str(py.relative_to(SRC_ROOT))
- for node in mod.body:
- if isinstance(node, ast.ClassDef):
- base_names = [name_from_node(b) for b in node.bases]
- base_names = [n for n in base_names if n]
- ci = ClassInfo(name=node.name, module=rel_module, bases=base_names)
- classes[ci.name] = ci
-
- # Second pass: gather compositions and contains
- for node in mod.body:
- if isinstance(node, ast.ClassDef):
- ci = classes.get(node.name)
- if not ci:
- continue
- for inner in node.body:
- # __init__ assignments: self.attr = SomeClass(...)
- if isinstance(inner, ast.FunctionDef) and inner.name == '__init__':
- for stmt in ast.walk(inner):
- if isinstance(stmt, ast.Assign):
- # Look for Call on RHS
- if isinstance(stmt.value, ast.Call):
- callee = name_from_node(stmt.value.func)
- if callee:
- ci.compositions.add(callee)
- if isinstance(stmt, ast.Expr) and isinstance(stmt.value, ast.Call):
- # super().__init__(item_type=SomeClass)
- call = stmt.value
- func_name = name_from_node(call.func)
- if func_name == '__init__' and isinstance(call, ast.Call):
- for kw in call.keywords:
- if kw.arg == 'item_type':
- n = name_from_node(kw.value)
- if n:
- ci.contains.add(n)
- # @property return annotation: def x(self) -> SomeClass
- if isinstance(inner, ast.FunctionDef):
- if inner.returns is not None:
- ann = name_from_node(inner.returns)
- if ann:
- ci.compositions.add(ann)
-
- # Categorize
- for ci in classes.values():
- path = ci.module
- # Collections
- if 'DatablockCollection' in ci.bases:
- ci.category = 'collection'
- # Measurement (concrete experiment types)
- elif (
- 'experiments/experiment_types/' in path
- and ci.name.endswith('Experiment')
- and not ci.name.startswith('Base')
- ):
- ci.category = 'measurement'
- # Base classes (heuristic)
- elif ci.name.startswith('Base'):
- ci.category = 'baseclass'
- # Models
- elif 'sample_models/' in path and ci.name in {'BaseSampleModel', 'SampleModel'}:
- ci.category = 'model'
- # Containers
- elif path.endswith('project.py') and ci.name == 'Project' or path.endswith('project_info.py') and ci.name == 'ProjectInfo' or path.endswith('summary.py') and ci.name == 'Summary' or path.endswith('analysis/analysis.py') and ci.name == 'Analysis':
- ci.category = 'container'
- # Keep others uncategorized (they will still participate via edges)
-
- return classes
-
-
-# -----------------
-# Mermaid rendering
-# -----------------
-
-
-def mermaid_header() -> str:
- return 'classDiagram\n'
-
-
-def mermaid_classes(classes: Dict[str, ClassInfo]) -> str:
- lines: List[str] = []
- for ci in classes.values():
- # Limit to overview classes: containers, collections, models, baseclasses, measurements
- if ci.category in {'container', 'collection', 'model', 'baseclass', 'measurement'}:
- style = f':::{ci.category}' if ci.category else ''
- lines.append(f' class {ci.name}{style}')
- return '\n'.join(lines) + ('\n\n' if lines else '')
-
-
-def build_edges(classes: Dict[str, ClassInfo]) -> Tuple[List[str], List[str], List[str]]:
- """Return (inheritance, composition, contains) edge lists."""
- # Work only with classes we render as overview categories
- showable = {
- name
- for name, ci in classes.items()
- if ci.category in {'container', 'collection', 'model', 'baseclass', 'measurement'}
- }
-
- inheritance: List[str] = []
- composition: List[str] = []
- contains: List[str] = []
-
- # Inheritance: Parent <|-- Child
- for child_name, ci in classes.items():
- for base in ci.bases:
- if base in showable and child_name in showable:
- inheritance.append(f' {base} <|-- {child_name}')
-
- # Composition: A *-- B (if A composes B)
- for a_name, ci in classes.items():
- if a_name not in showable:
- continue
- for b in ci.compositions:
- if b in showable:
- # Special-case: hide Analysis internals; keep only Project *-- Analysis
- if b == 'Analysis' and a_name != 'Project':
- continue
- composition.append(f' {a_name} *-- {b}')
-
- # Contains: Collections "1" -- "*" T : contains
- for a_name, ci in classes.items():
- if ci.category != 'collection':
- continue
- for t in ci.contains:
- if t in classes:
- # Expand Experiments contains Experiment into all concrete measurements
- if a_name == 'Experiments' and t == 'Experiment':
- for name, c2 in classes.items():
- if c2.category == 'measurement':
- contains.append(f' {a_name} "1" -- "*" {name} : contains')
- else:
- contains.append(f' {a_name} "1" -- "*" {t} : contains')
-
- return inheritance, composition, contains
-
-
-def mermaid_relationships(classes: Dict[str, ClassInfo]) -> str:
- inh, comp, cont = build_edges(classes)
- lines: List[str] = []
- lines.append(' %% Relationships %%\n')
- if comp or cont or inh:
- lines.append('')
- lines.extend(inh)
- if inh and (comp or cont):
- lines.append('')
- lines.extend(cont)
- if cont and comp:
- lines.append('')
- lines.extend(comp)
- lines.append('\n')
- return '\n'.join(lines)
-
-
-def mermaid_styles() -> str:
- return (
- ' %%%%%%%%%%%%%\n'
- ' %% STYLING %%\n'
- ' %%%%%%%%%%%%%\n\n'
- ' %% Abstract Base Classes\n'
- ' classDef baseclass fill:#6A5ACD,stroke:#333,stroke-width:1px,color:white;\n\n'
- ' %% Containers (Project, ProjectInfo, Summary, Analysis)\n'
- ' classDef container fill:#455A64,stroke:#333,stroke-width:1px,color:white;\n\n'
- ' %% Collections (SampleModels, Experiments)\n'
- ' classDef collection fill:#607D8B,stroke:#333,stroke-width:1px,color:white;\n\n'
- ' %% Concrete Experiments\n'
- ' classDef measurement fill:#4682B4,stroke:#0D47A1,stroke-width:1px,color:white;\n\n'
- ' %% Models (SampleModel, StructuralModel)\n'
- ' classDef model fill:#009688,stroke:#004D40,stroke-width:1px,color:white;\n'
- )
-
-
-def build_mermaid() -> str:
- classes = discover_classes()
- parts = [
- mermaid_header(),
- mermaid_classes(classes),
- mermaid_relationships(classes),
- mermaid_styles(),
- ]
- return ''.join(parts)
-
-
-def write_markdown(mermaid: str) -> None:
- DOCS_OUT_DIR.mkdir(parents=True, exist_ok=True)
- content = [
- '# Architecture Overview',
- '',
- '```mermaid',
- mermaid,
- '```',
- '',
- '> Note: This diagram is auto-generated. Edit tools/generate_overview_mermaid.py to change structure or style.',
- '',
- ]
- OUT_MD.write_text('\n'.join(content), encoding='utf-8')
- rel = OUT_MD.relative_to(REPO_ROOT)
- print(f'Wrote: {rel}')
-
-
-def main() -> None:
- if not SRC_ROOT.exists():
- raise SystemExit(f'Source root not found: {SRC_ROOT}')
- mermaid = build_mermaid()
- write_markdown(mermaid)
-
-
-if __name__ == '__main__':
- main()
diff --git a/tmp/unsorted/hrpt_n_Bi0p88Sm0p12Fe0p94Ti0p06O3_DW_V_9x8x52_1p49_HI.xye b/tmp/unsorted/hrpt_n_Bi0p88Sm0p12Fe0p94Ti0p06O3_DW_V_9x8x52_1p49_HI.xye
deleted file mode 100644
index ee93d36a0..000000000
--- a/tmp/unsorted/hrpt_n_Bi0p88Sm0p12Fe0p94Ti0p06O3_DW_V_9x8x52_1p49_HI.xye
+++ /dev/null
@@ -1,3244 +0,0 @@
- 2.700 644.0 48.5
- 2.750 561.0 46.3
- 2.800 478.0 44.0
- 2.850 467.0 43.5
- 2.900 456.0 42.9
- 2.950 377.0 37.1
- 3.000 418.0 41.0
- 3.050 421.0 41.3
- 3.100 454.0 42.9
- 3.150 408.0 40.6
- 3.200 332.0 25.4
- 3.250 442.0 42.2
- 3.300 401.0 28.4
- 3.350 389.0 39.7
- 3.400 431.0 29.5
- 3.450 381.0 27.2
- 3.500 435.0 29.5
- 3.550 505.0 31.9
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- 3.650 479.0 31.1
- 3.700 523.0 25.9
- 3.750 551.0 33.2
- 3.800 595.0 28.1
- 3.850 674.0 36.7
- 3.900 640.0 29.0
- 3.950 697.0 29.9
- 4.000 721.0 30.8
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- 4.100 838.0 33.1
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- 4.200 851.0 28.6
- 4.250 883.0 34.1
- 4.300 912.0 29.9
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- 136.400 1008.0 26.7
- 136.450 1069.0 27.7
- 136.500 1068.0 27.7
- 136.550 1092.0 28.0
- 136.600 1044.0 27.4
- 136.650 1062.0 27.4
- 136.700 1097.0 28.1
- 136.750 1077.0 27.8
- 136.800 1102.0 28.2
- 136.850 999.0 26.8
- 136.900 1053.0 27.6
- 136.950 988.0 26.7
- 137.000 1030.0 27.3
- 137.050 1034.0 27.3
- 137.100 964.0 26.5
- 137.150 1012.0 27.0
- 137.200 1011.0 27.3
- 137.250 1008.0 27.0
- 137.300 998.0 27.1
- 137.350 992.0 26.9
- 137.400 1002.0 27.3
- 137.450 1009.0 27.3
- 137.500 1014.0 27.4
- 137.550 1025.0 27.5
- 137.600 951.0 26.6
- 137.650 954.0 26.6
- 137.700 975.0 27.0
- 137.750 989.0 27.1
- 137.800 975.0 27.1
- 137.850 942.0 26.4
- 137.900 973.0 27.1
- 137.950 929.0 26.4
- 138.000 951.0 26.8
- 138.050 916.0 26.3
- 138.100 969.0 27.2
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- 138.250 952.0 26.8
- 138.300 869.0 25.8
- 138.350 930.0 26.6
- 138.400 964.0 27.2
- 138.450 934.0 26.8
- 138.500 953.0 27.0
- 138.550 894.0 26.3
- 138.600 950.0 27.0
- 138.650 915.0 26.5
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- 138.750 971.0 27.2
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- 138.950 930.0 26.8
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- 139.100 900.0 26.3
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- 139.200 1001.0 27.8
- 139.250 964.0 27.1
- 139.300 895.0 26.2
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- 139.400 910.0 26.4
- 139.450 953.0 27.1
- 139.500 910.0 26.3
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- 139.600 955.0 27.0
- 139.650 961.0 27.1
- 139.700 934.0 26.5
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- 139.800 1014.0 27.6
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- 139.900 969.0 27.0
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- 140.050 976.0 27.1
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- 140.200 1051.0 27.8
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- 140.300 1020.0 27.3
- 140.350 1065.0 28.1
- 140.400 1024.0 27.3
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- 140.550 1098.0 28.3
- 140.600 1086.0 28.1
- 140.650 1069.0 27.9
- 140.700 1069.0 27.7
- 140.750 1024.0 27.3
- 140.800 1124.0 28.4
- 140.850 1112.0 28.4
- 140.900 1136.0 28.6
- 140.950 1163.0 28.9
- 141.000 1177.0 29.1
- 141.050 1141.0 28.6
- 141.100 1222.0 29.6
- 141.150 1123.0 28.4
- 141.200 1199.0 29.3
- 141.250 1182.0 29.2
- 141.300 1180.0 29.0
- 141.350 1198.0 29.3
- 141.400 1187.0 29.1
- 141.450 1261.0 30.0
- 141.500 1130.0 28.4
- 141.550 1147.0 28.6
- 141.600 1168.0 28.9
- 141.650 1145.0 28.6
- 141.700 1173.0 28.9
- 141.750 1123.0 28.3
- 141.800 1186.0 29.1
- 141.850 1193.0 29.2
- 141.900 1109.0 28.1
- 141.950 1107.0 28.1
- 142.000 1143.0 28.6
- 142.050 1093.0 27.9
- 142.100 1051.0 27.4
- 142.150 1090.0 27.9
- 142.200 1083.0 27.8
- 142.250 1092.0 27.9
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- 142.350 1086.0 27.8
- 142.400 1089.0 28.0
- 142.450 1054.0 27.4
- 142.500 990.0 26.5
- 142.550 1006.0 26.8
- 142.600 1031.0 27.2
- 142.650 1006.0 26.9
- 142.700 1018.0 27.0
- 142.750 989.0 26.5
- 142.800 979.0 26.5
- 142.850 1029.0 27.2
- 142.900 949.0 26.2
- 142.950 1018.0 27.0
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- 143.050 934.0 25.9
- 143.100 1006.0 27.0
- 143.150 964.0 26.4
- 143.200 964.0 26.5
- 143.250 941.0 25.9
- 143.300 998.0 26.9
- 143.350 980.0 26.7
- 143.400 1014.0 27.3
- 143.450 954.0 26.3
- 143.500 1046.0 27.6
- 143.550 1002.0 27.0
- 143.600 1005.0 27.3
- 143.650 991.0 27.0
- 143.700 998.0 27.2
- 143.750 917.0 25.8
- 143.800 1006.0 27.4
- 143.850 935.0 26.3
- 143.900 965.0 27.0
- 143.950 972.0 26.9
- 144.000 981.0 27.1
- 144.050 928.0 26.3
- 144.100 945.0 26.8
- 144.150 922.0 26.4
- 144.200 915.0 26.5
- 144.250 999.0 27.4
- 144.300 966.0 27.1
- 144.350 996.0 27.5
- 144.400 941.0 27.0
- 144.450 961.0 27.1
- 144.500 954.0 27.0
- 144.550 999.0 27.5
- 144.600 954.0 27.2
- 144.650 958.0 27.2
- 144.700 971.0 27.5
- 144.750 922.0 26.6
- 144.800 930.0 26.8
- 144.850 896.0 26.3
- 144.900 958.0 27.2
- 144.950 948.0 27.2
- 145.000 947.0 30.4
- 145.050 908.0 26.5
- 145.100 975.0 27.5
- 145.150 970.0 27.4
- 145.200 927.0 27.0
- 145.250 976.0 30.9
- 145.300 948.0 27.0
- 145.350 1012.0 28.0
- 145.400 947.0 27.0
- 145.450 957.0 27.4
- 145.500 889.0 29.4
- 145.550 978.0 27.4
- 145.600 951.0 27.1
- 145.650 904.0 26.4
- 145.700 960.0 27.4
- 145.750 973.0 30.8
- 145.800 988.0 27.4
- 145.850 927.0 26.7
- 145.900 942.0 26.8
- 145.950 942.0 27.1
- 146.000 960.0 30.2
- 146.050 972.0 27.2
- 146.100 916.0 26.2
- 146.150 970.0 27.2
- 146.200 974.0 27.2
- 146.250 949.0 30.0
- 146.300 952.0 26.7
- 146.350 1051.0 28.2
- 146.400 979.0 27.0
- 146.450 967.0 27.1
- 146.500 966.0 29.7
- 146.550 999.0 27.3
- 146.600 978.0 26.9
- 146.650 989.0 27.2
- 146.700 984.0 26.8
- 146.750 972.0 29.8
- 146.800 959.0 26.5
- 146.850 1002.0 27.2
- 146.900 1009.0 27.0
- 146.950 964.0 26.5
- 147.000 979.0 29.4
- 147.050 1000.0 27.1
- 147.100 998.0 26.9
- 147.150 990.0 26.8
- 147.200 982.0 26.5
- 147.250 1001.0 29.8
- 147.300 1012.0 27.0
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- 147.400 970.0 26.4
- 147.450 1019.0 27.0
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- 147.600 1029.0 27.1
- 147.650 1082.0 27.9
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- 147.750 1047.0 27.3
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- 147.850 1048.0 27.4
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- 147.950 1056.0 27.4
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- 148.100 1060.0 27.5
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- 148.200 1076.0 27.7
- 148.250 1078.0 27.7
- 148.300 1069.0 31.0
- 148.350 1070.0 27.6
- 148.400 1046.0 27.4
- 148.450 1120.0 28.3
- 148.500 1073.0 27.6
- 148.550 1077.0 31.1
- 148.600 1102.0 31.4
- 148.650 1120.0 28.3
- 148.700 1132.0 31.8
- 148.750 1153.0 28.6
- 148.800 1163.0 37.3
- 148.850 1119.0 31.7
- 148.900 1126.0 28.4
- 148.950 1155.0 32.1
- 149.000 1148.0 28.7
- 149.050 1178.0 37.5
- 149.100 1192.0 32.7
- 149.150 1231.0 29.6
- 149.200 1228.0 33.2
- 149.250 1209.0 29.4
- 149.300 1205.0 37.7
- 149.350 1233.0 33.2
- 149.400 1336.0 34.5
- 149.450 1322.0 34.5
- 149.500 1302.0 30.5
- 149.550 1333.0 39.7
- 149.600 1387.0 35.6
- 149.650 1323.0 34.3
- 149.700 1370.0 35.1
- 149.750 1346.0 31.0
- 149.800 1466.0 50.8
- 149.850 1443.0 36.3
- 149.900 1494.0 36.3
- 149.950 1451.0 36.1
- 150.000 1530.0 33.3
- 150.050 1622.0 53.4
- 150.100 1584.0 38.5
- 150.150 1543.0 36.9
- 150.200 1685.0 39.4
- 150.250 1593.0 33.9
- 150.300 1715.0 56.2
- 150.350 1708.0 39.9
- 150.400 1742.0 39.7
- 150.450 1790.0 40.5
- 150.500 1755.0 36.0
- 150.550 1720.0 56.3
- 150.600 1808.0 41.6
- 150.650 1853.0 41.0
- 150.700 1833.0 41.4
- 150.750 1745.0 35.9
- 150.800 1860.0 48.3
- 150.850 1825.0 41.8
- 150.900 1874.0 41.6
- 150.950 1794.0 41.0
- 151.000 1735.0 36.1
- 151.050 1724.0 46.4
- 151.100 1762.0 36.8
- 151.150 1637.0 39.0
- 151.200 1737.0 36.1
- 151.250 1656.0 35.2
- 151.300 1715.0 40.2
- 151.350 1635.0 35.4
- 151.400 1619.0 39.0
- 151.450 1529.0 33.9
- 151.500 1452.0 33.1
- 151.550 1434.0 36.8
- 151.600 1527.0 34.3
- 151.650 1319.0 35.2
- 151.700 1350.0 32.0
- 151.750 1356.0 32.0
- 151.800 1300.0 35.2
- 151.850 1324.0 31.9
- 151.900 1211.0 30.1
- 151.950 1212.0 30.2
- 152.000 1221.0 30.5
- 152.050 1201.0 33.8
- 152.100 1216.0 30.4
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- 152.250 1081.0 28.7
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- 152.500 1009.0 27.5
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- 152.900 1019.0 27.4
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- 153.050 949.0 26.5
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- 154.800 946.0 25.8
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- 155.650 1017.0 26.8
- 155.700 1000.0 26.7
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- 157.400 1081.0 29.0
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- 157.500 961.0 27.2
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- 158.300 1011.0 28.1
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- 158.400 986.0 27.8
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- 158.700 1007.0 28.0
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- 158.800 1004.0 27.7
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- 159.200 1048.0 28.3
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- 159.650 1048.0 28.0
- 159.700 1054.0 27.9
- 159.750 1034.0 27.7
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- 160.150 1031.0 27.4
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- 160.300 1011.0 26.8
- 160.350 991.0 26.8
- 160.400 1042.0 27.3
- 160.450 959.0 26.3
- 160.500 1010.0 27.0
- 160.550 1039.0 27.2
- 160.600 1013.0 26.9
- 160.650 1041.0 27.3
- 160.700 1066.0 27.6
- 160.750 1004.0 26.9
- 160.800 999.0 26.5
- 160.850 1040.0 27.2
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- 161.050 1020.0 26.9
- 161.100 999.0 26.7
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- 161.200 1031.0 27.2
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- 161.550 1019.0 27.4
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- 161.650 1041.0 28.0
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- 162.050 1039.0 28.6
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- 162.250 1011.0 29.0
- 162.300 1031.0 29.2
- 162.350 951.0 28.0
- 162.400 965.0 28.6
- 162.450 965.0 28.5
- 162.500 980.0 29.1
- 162.550 960.0 28.7
- 162.600 958.0 28.5
- 162.650 1001.0 29.6
- 162.700 994.0 33.0
- 162.750 958.0 29.0
- 162.800 970.0 33.0
- 162.850 986.0 29.3
- 162.900 977.0 33.2
- 162.950 979.0 33.1
- 163.000 941.0 32.7
- 163.050 975.0 33.3
- 163.100 992.0 33.1
- 163.150 1049.0 34.6
- 163.200 989.0 38.9
- 163.250 1009.0 34.1
- 163.300 949.0 38.4
- 163.350 998.0 33.5
- 163.400 902.0 37.6
- 163.450 947.0 38.2
- 163.500 956.0 38.6
- 163.550 922.0 38.1
- 163.600 937.0 37.7
- 163.650 973.0 39.1
- 163.700 933.0 47.1
- 163.750 993.0 39.4
- 163.800 1010.0 49.2
- 163.850 956.0 38.1
- 163.900 1030.0 49.4
- 163.950 920.0 46.9
- 164.000 917.0 46.8
- 164.050 997.0 48.9
- 164.100 911.0 45.3
- 164.150 1020.0 49.1
- 164.200 1008.0 69.2
- 164.250 949.0 47.6
- 164.300 973.0 68.5
- 164.350 956.0 46.3
- 164.400 1059.0 70.5
- 164.450 874.0 64.4
- 164.500 1035.0 69.6
- 164.550 994.0 69.1
- 164.600 965.0 63.5
- 164.650 902.0 64.9
- 164.700 939.0 66.2
- 164.750 976.0 67.5
- 164.800 919.0 63.7
- 164.850 863.0 60.0
diff --git a/tmp/unsorted/short.py b/tmp/unsorted/short.py
deleted file mode 100644
index 18b7c7441..000000000
--- a/tmp/unsorted/short.py
+++ /dev/null
@@ -1,94 +0,0 @@
-from easydiffraction import Experiment
-from easydiffraction import Experiments
-from easydiffraction.utils.logging import logger
-from easydiffraction import Project
-from easydiffraction import SampleModel
-from easydiffraction import SampleModels
-from easydiffraction.experiments.categories.linked_phases import LinkedPhase
-from easydiffraction.experiments.categories.linked_phases import LinkedPhases
-from easydiffraction.sample_models.categories.atom_sites import AtomSite
-from easydiffraction.sample_models.categories.atom_sites import AtomSites
-from easydiffraction.sample_models.categories.cell import Cell
-from easydiffraction.sample_models.categories.space_group import SpaceGroup
-
-Logger.configure(mode=Logger.Mode.LOG, level=Logger.Level.DEBUG)
-# Logger.configure(mode=Logger.Mode.RAISE, level=Logger.Level.DEBUG)
-
-sg = SpaceGroup()
-sg.name_h_m = 'P n m a'
-sg.it_coordinate_system_code = 'cab'
-
-cell = Cell()
-cell.length_a = 5.4603
-
-site = AtomSite()
-site.type_symbol = 'Si'
-
-sites = AtomSites()
-sites.add_from_args(site)
-
-model = SampleModel(name='mdl')
-model.space_group = sg
-model.cell = cell
-model.atom_sites = sites
-
-
-print(model.parameters)
-
-models = SampleModels()
-# models.add_from_args(model)
-models.add_from_cif_path('tutorials/data/lbco.cif')
-
-print(models)
-for p in models.parameters:
- print(p)
-print(models.as_cif)
-
-exp = Experiment(name='hrpt', data_path='tutorials/data/hrpt_lbco.xye')
-print(exp)
-
-linked_phases = LinkedPhases()
-linked_phase = LinkedPhase(id='lbco', scale=10.0)
-linked_phases.add_from_args(linked_phase)
-
-exp.linked_phases = linked_phases
-
-exp.instrument.setup_wavelength = 1.494
-exp.instrument.calib_twotheta_offset = 0.6
-
-exp.peak.broad_gauss_u = 0.1
-exp.peak.broad_gauss_v = -0.1
-exp.peak.broad_gauss_w = 0.1
-exp.peak.broad_lorentz_y = 0.1
-
-# exp.background.add_from_args(x=10, y=170)
-# exp.background.add_from_args(x=30, y=170)
-# exp.background.add_from_args(x=50, y=170)
-# exp.background.add_from_args(x=110, y=170)
-# exp.background.add_from_args(x=165, y=170)
-
-experiments = Experiments()
-print(experiments)
-
-experiments.add(exp)
-print(experiments)
-for p in experiments.parameters:
- print(p)
-# print(experiments.as_cif)
-
-
-proj = Project(name='PROJ')
-print(proj)
-
-proj.sample_models = models
-proj.experiments = experiments
-
-
-# proj.plotter.engine = 'plotly'
-
-proj.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41)
-
-
-models['lbco'].cell.length_a.free = True
-print('----', models['lbco'].cell.length_a.free)
-# proj.analysis.display.free_params()
diff --git a/tmp/unsorted/short2.py b/tmp/unsorted/short2.py
deleted file mode 100644
index 63751a271..000000000
--- a/tmp/unsorted/short2.py
+++ /dev/null
@@ -1,228 +0,0 @@
-import easydiffraction as ed
-from easydiffraction import Experiment
-from easydiffraction import Experiments
-from easydiffraction import Project
-from easydiffraction import SampleModel
-from easydiffraction import SampleModels
-from easydiffraction.experiments.categories.background import LineSegmentBackground
-from easydiffraction.experiments.categories.background import Point
-from easydiffraction.experiments.categories.linked_phases import LinkedPhase
-from easydiffraction.experiments.categories.linked_phases import LinkedPhases
-from easydiffraction.sample_models.categories.atom_sites import AtomSite
-from easydiffraction.sample_models.categories.atom_sites import AtomSites
-from easydiffraction.sample_models.categories.cell import Cell
-from easydiffraction.sample_models.categories.space_group import SpaceGroup
-
-# from easydiffraction.core.parameters import BaseDescriptor, GenericDescriptor, Descriptor
-# from easydiffraction.core.parameters import BaseParameter, GenericParameter, Parameter
-
-# Logger.configure(mode=Logger.Mode.VERBOSE, level=Logger.Level.DEBUG)
-# Logger.configure(mode=Logger.Mode.COMPACT, level=Logger.Level.DEBUG)
-
-
-# bd = BaseDescriptor()
-# gd = GenericDescriptor()
-# d = Descriptor()
-
-# bp = BaseParameter()
-# gp = GenericParameter()
-# p = Parameter()
-
-project = ed.Project()
-
-
-sg = SpaceGroup()
-sg.name_h_m = 'P n m a'
-sg.name_h_m = 33.3
-
-sg.it_coordinate_system_code = 'cab'
-
-cell = Cell()
-cell.length_a = 5.4603
-cell.length_a = '5.4603'
-cell.length_a = -5.4603
-
-cell.lengtha = -5.4603
-
-
-exit()
-
-site = AtomSite()
-site.label = 'Si'
-site.type_symbol = 'Si'
-
-sites = AtomSites()
-sites.add_from_args(site)
-
-
-model = SampleModel(name='mdl')
-model.space_group = sg
-model.cell = cell
-model.atom_sites = sites
-
-site = AtomSite()
-site.label = 'Tb'
-site.type_symbol = 'Tb'
-sites.add_from_args(site)
-
-
-# model.cell = 'k'
-
-
-# print(model.parameters)
-for p in model.parameters:
- print(p)
-
-# exit()
-
-print('================================')
-
-models = SampleModels()
-# models.add_from_args(model)
-models.add_from_cif_path('tutorials/data/lbco.cif')
-
-print(models)
-for p in models.parameters:
- print(p)
-print(models.as_cif)
-
-exp = Experiment(name='hrpt', data_path='tutorials/data/hrpt_lbco.xye')
-print(exp)
-
-linked_phases = LinkedPhases()
-linked_phase = LinkedPhase(id='lbco', scale=10.0)
-linked_phases.add_from_args(linked_phase)
-
-exp.linked_phases = linked_phases
-
-exp.instrument.setup_wavelength = 1.494
-exp.instrument.calib_twotheta_offset = 0.6
-
-exp.peak.broad_gauss_u = 0.1
-exp.peak.broad_gauss_v = -0.1
-exp.peak.broad_gauss_w = 0.1
-exp.peak.broad_lorentz_y = 0.1
-
-bkg = LineSegmentBackground()
-point1 = Point(x=10, y=170)
-point2 = Point(x=30, y=170)
-point3 = Point(x=50, y=170)
-point4 = Point(x=110, y=170)
-point5 = Point(x=165, y=170)
-bkg.add_from_args(point1)
-bkg.add_from_args(point2)
-bkg.add_from_args(point3)
-bkg.add_from_args(point4)
-bkg.add_from_args(point5)
-# exp.background.add_from_args(bkg)
-exp.background = bkg
-
-# exp.background.add_from_args(x=10, y=170)
-# exp.background.add_from_args(x=30, y=170)
-# exp.background.add_from_args(x=50, y=170)
-# exp.background.add_from_args(x=110, y=170)
-# exp.background.add_from_args(x=165, y=170)
-
-experiments = Experiments()
-print(experiments)
-
-experiments.add(exp)
-print(experiments)
-for p in experiments.parameters:
- print(p)
-# print(experiments.as_cif)
-# exit()
-
-proj = Project(name='PROJ')
-print(proj)
-
-proj.sample_models = models
-proj.experiments = experiments
-
-
-proj.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41)
-
-
-def set_as_online():
- m = proj.sample_models['lbco']
- m.cell.length_a = 3.8909
- m.cell.length_b = 3.8909
- m.cell.length_c = 3.8909
- m.atom_sites['La'].b_iso = 0.5052
- m.atom_sites['Ba'].b_iso = 0.5049
- m.atom_sites['Co'].b_iso = 0.2370
- m.atom_sites['O'].b_iso = 1.3935
- e = proj.experiments['hrpt']
- e.linked_phases['lbco'].scale = 9.1351
- e.instrument.calib_twotheta_offset = 0.6226
- e.peak.broad_gauss_u = 0.0816
- e.peak.broad_gauss_v = -0.1159
- e.peak.broad_gauss_w = 0.1204
- e.peak.broad_lorentz_y = 0.0844
- e.background[10].y = 168.5585
- e.background[30].y = 164.3357
- e.background[50].y = 166.8881
- e.background[110].y = 175.4006
- e.background[165].y = 174.2813
-
-
-def set_as_initial():
- m = proj.sample_models['lbco']
- m.cell.length_a.uncertainty = None
- m.cell.length_a = 3.885
- m.cell.length_b = 3.885
- m.cell.length_c = 3.885
- # m.atom_sites['La'].b_iso = 0.5052
- # m.atom_sites['Ba'].b_iso = 0.5049
- # m.atom_sites['Co'].b_iso = 0.2370
- # m.atom_sites['O'].b_iso = 1.3935
- # e = proj.experiments['hrpt']
- # e.linked_phases['lbco'].scale = 9.1351
- # e.instrument.calib_twotheta_offset = 0.6226
- # e.peak.broad_gauss_u = 0.0816
- # e.peak.broad_gauss_v = -0.1159
- # e.peak.broad_gauss_w = 0.1204
- # e.peak.broad_lorentz_y = 0.0844
- # e.background[10].y = 168.5585
- # e.background[30].y = 164.3357
- # e.background[50].y = 166.8881
- # e.background[110].y = 175.4006
- # e.background[165].y = 174.2813
-
-
-set_as_online()
-# set_as_initial()
-proj.plotter.engine = 'plotly'
-proj.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
-# exit()
-
-models['lbco'].cell.length_a.free = True
-
-models['lbco'].atom_sites['La'].b_iso.free = True
-models['lbco'].atom_sites['Ba'].b_iso.free = True
-models['lbco'].atom_sites['Co'].b_iso.free = True
-models['lbco'].atom_sites['O'].b_iso.free = True
-
-exp.instrument.calib_twotheta_offset.free = True
-
-exp.peak.broad_gauss_u.free = True
-exp.peak.broad_gauss_v.free = True
-exp.peak.broad_gauss_w.free = True
-exp.peak.broad_lorentz_y.free = True
-
-exp.background[10].y.free = True
-exp.background[30].y.free = True
-exp.background[50].y.free = True
-exp.background[110].y.free = True
-exp.background[165].y.free = True
-
-exp.linked_phases['lbco'].scale.free = True
-
-
-print('----', models['lbco'].cell.length_a.free)
-proj.analysis.display.free_params()
-proj.analysis.fit()
-
-# proj.plotter.engine = 'plotly'
-# proj.plot_meas_vs_calc(expt_name='hrpt')
-proj.plot_meas_vs_calc(expt_name='hrpt', x_min=38, x_max=41)
diff --git a/tmp/unsorted/short3.py b/tmp/unsorted/short3.py
deleted file mode 100644
index a261a9441..000000000
--- a/tmp/unsorted/short3.py
+++ /dev/null
@@ -1,138 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: LBCO, HRPT
-#
-# This minimalistic example is designed to be as compact as possible for
-# a Rietveld refinement of a crystal structure using constant-wavelength
-# neutron powder diffraction data for La0.5Ba0.5CoO3 from HRPT at PSI.
-#
-# It does not contain any advanced features or options, and includes no
-# comments or explanations—these can be found in the other tutorials.
-# Default values are used for all parameters if not specified. Only
-# essential and self-explanatory code is provided.
-#
-# The example is intended for users who are already familiar with the
-# EasyDiffraction library and want to quickly get started with a simple
-# refinement. It is also useful for those who want to see what a
-# refinement might look like in code. For a more detailed explanation of
-# the code, please refer to the other tutorials.
-
-# %% [markdown]
-# ## Import Library
-
-# %%
-import easydiffraction as ed
-
-# %% [markdown]
-# ## Step 1: Define Project
-
-# %%
-project = ed.Project()
-
-project.plotter.x_min = 38
-project.plotter.x_max = 41
-
-# %% [markdown]
-# ## Step 2: Define Sample Model
-
-# %%
-project.sample_models.add_minimal(name='lbco')
-
-# %%
-sample_model = project.sample_models['lbco']
-
-# %%
-sample_model.space_group.name_h_m = 'P m -3 m'
-sample_model.space_group.it_coordinate_system_code = '1'
-
-# %%
-sample_model.cell.length_a = 3.88
-
-# %%
-sample_model.atom_sites.add_from_args(
- label='La', type_symbol='La', fract_x=0., fract_y=0., fract_z=0, b_iso=0.5, occupancy=0.5,
- wyckoff_letter='a'
-)
-sample_model.atom_sites.add_from_args(
- label='Ba', type_symbol='Ba', fract_x=0, fract_y=0, fract_z=0, b_iso=0.5, occupancy=0.5, wyckoff_letter='a'
-)
-sample_model.atom_sites.add_from_args(label='Co', type_symbol='Co', fract_x=0.5, fract_y=0.5, fract_z=0.5, b_iso=0.5, wyckoff_letter='b')
-sample_model.atom_sites.add_from_args(label='O', type_symbol='O', fract_x=0, fract_y=0.5, fract_z=0.5, b_iso=0.5, wyckoff_letter='c')
-
-# %% [markdown]
-# ## Step 3: Define Experiment
-
-# %%
-ed.download_from_repository('hrpt_lbco.xye', destination='data')
-
-# %%
-project.experiments.add_from_data_path(
- name='hrpt',
- data_path='data/hrpt_lbco.xye',
- sample_form='powder',
- beam_mode='constant wavelength',
- radiation_probe='neutron',
-)
-
-# %%
-experiment = project.experiments['hrpt']
-
-# %%
-experiment.instrument.setup_wavelength = 1.494
-experiment.instrument.calib_twotheta_offset = 0.6
-
-# %%
-experiment.peak.broad_gauss_u = 0.1
-experiment.peak.broad_gauss_v = -0.1
-experiment.peak.broad_gauss_w = 0.1
-experiment.peak.broad_lorentz_y = 0.1
-
-# %%
-experiment.background.add_from_args(x=10, y=170)
-experiment.background.add_from_args(x=30, y=170)
-experiment.background.add_from_args(x=50, y=170)
-experiment.background.add_from_args(x=110, y=170)
-
-# %%
-experiment.excluded_regions.add_from_args(start=0, end=5)
-experiment.excluded_regions.add_from_args(start=130, end=180)
-
-# %%
-experiment.linked_phases.add_from_args(id='lbco', scale=10.0)
-
-# %% [markdown]
-# ## Step 4: Perform Analysis
-
-# %%
-sample_model.cell.length_a.free = True
-
-sample_model.atom_sites['La'].b_iso.free = True
-sample_model.atom_sites['Ba'].b_iso.free = True
-sample_model.atom_sites['Co'].b_iso.free = True
-sample_model.atom_sites['O'].b_iso.free = True
-
-# %%
-experiment.instrument.calib_twotheta_offset.free = True
-
-experiment.peak.broad_gauss_u.free = True
-experiment.peak.broad_gauss_v.free = True
-experiment.peak.broad_gauss_w.free = True
-experiment.peak.broad_lorentz_y.free = True
-
-experiment.background['10'].y.free = True
-experiment.background['30'].y.free = True
-experiment.background['50'].y.free = True
-experiment.background['110'].y.free = True
-
-experiment.linked_phases['lbco'].scale.free = True
-
-
-# sample_model.show_as_cif()
-# experiment.show_as_cif()
-# exit()
-
-
-# %%
-project.analysis.fit()
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)
diff --git a/tmp/unsorted/short5.py b/tmp/unsorted/short5.py
deleted file mode 100644
index 843b252d2..000000000
--- a/tmp/unsorted/short5.py
+++ /dev/null
@@ -1,316 +0,0 @@
-from __future__ import annotations
-
-from typing import ParamSpec
-from typing import TypeVar
-
-from easydiffraction.analysis.categories.constraints import Constraint
-from easydiffraction.analysis.categories.constraints import Constraints
-from easydiffraction.sample_models.categories.atom_sites import AtomSite # type: ignore
-from easydiffraction.sample_models.categories.atom_sites import AtomSites # type: ignore
-from easydiffraction.sample_models.categories.cell import Cell # type: ignore
-from easydiffraction.sample_models.categories.space_group import SpaceGroup # type: ignore
-from easydiffraction.sample_models.sample_model.base import SampleModelBase
-from easydiffraction.sample_models.sample_model.factory import SampleModel
-from easydiffraction.sample_models.sample_models import SampleModels
-from easydiffraction.utils.logging import log # type: ignore
-
-P = ParamSpec('P')
-R = TypeVar('R')
-
-
-# ---------------------------------------------------------------------
-# Example usage
-# ---------------------------------------------------------------------
-if __name__ == '__main__':
-
- log.info('-------- Types --------')
-
- s1 = AtomSite(label='La', type_symbol='La')
- s1.fract_x.value = 1.234
- assert s1.fract_x.value == 1.234
- s1.fract_x.value = 'xyz'
- assert s1.fract_x.value == 1.234
- s1.fract_x = 'qwe'
- assert s1.fract_x.value == 1.234
-
- assert s1.fract_x.free == False
- s1.fract_x.free = True
- assert s1.fract_x.free == True
- s1.fract_x.free = 'abc'
- assert s1.fract_x.free == True
-
- s1 = AtomSite(label='Si', type_symbol='Si', fract_x='uuuu')
- assert s1.fract_x.value == 0.0
-
- log.info('-------- Cell --------')
-
- c = Cell()
- assert c.length_b.value == 10.0
- c = Cell(length_b=-8.8)
- assert c.length_b.value == 10.0
- c = Cell(length_b='7.7') # type: ignore
- assert c.length_b.value == 10.0
- c = Cell(length_b=6.6)
- assert c.length_b.value == 6.6
- c.length_b.value = -5.5
- assert c.length_b.value == 6.6
- c.length_b = -4.4
- assert c.length_b.value == 6.6
- c.length_b = 3.3
- assert c.length_b.value == 3.3
- c.length_b = 2222.2
- assert c.length_b.value == 3.3
- c.length_b.free = 'qwe' # type: ignore
- assert c.length_b.free is False
- c.length_b.fre = 'fre' # type: ignore
- assert getattr(c.length_b, 'fre', None) is None
- c.length_b.qwe = 'qwe' # type: ignore
- assert getattr(c.length_b, 'qwe', None) is None
- c.length_b.description = 'desc' # type: ignore
- assert c.length_b.description == 'Length of the b axis of the unit cell.' # type: ignore
- assert c.length_b._public_readonly_attrs() == {'as_cif', 'constrained',
- 'description',
- 'unique_name', 'name', 'parameters',
- 'uid', 'units'}
- assert c.length_b._public_writable_attrs() == {'fit_max', 'fit_min', 'free', 'uncertainty',
- 'value'}
- c.qwe = 'qwe'
- assert getattr(c.length_b, 'qwe', None) is None
- assert c.length_b._cif_handler.names == ['_cell.length_b']
- assert len(c.length_b._minimizer_uid) == 16
- assert (c.parameters[1].value == 3.3) # type: ignore
-
- log.info('-------- SpaceGroup --------')
-
- sg = SpaceGroup()
- assert sg.name_h_m.value == 'P 1'
- sg = SpaceGroup(name_h_m='qwe')
- assert sg.name_h_m.value == 'P 1'
- sg = SpaceGroup(name_h_m='P b n m', it_coordinate_system_code='cab')
- assert sg.name_h_m.value == 'P 1'
- assert sg.it_coordinate_system_code.value == ''
- sg = SpaceGroup(name_h_m='P n m a', it_coordinate_system_code='cab')
- assert sg.name_h_m.value == 'P n m a'
- assert sg.it_coordinate_system_code.value == 'cab'
- sg.name_h_m = 34.9
- assert sg.name_h_m.value == 'P n m a'
- sg.name_h_m = 'P 1'
- assert sg.name_h_m.value == 'P 1'
- assert sg.it_coordinate_system_code.value == ''
- sg.name_h_m = 'P n m a'
- assert sg.name_h_m.value == 'P n m a'
- assert sg.it_coordinate_system_code.value == 'abc'
-
- log.info('-------- AtomSites --------')
-
- s1 = AtomSite(label='La', type_symbol='La')
- assert s1.label.value == 'La'
- assert s1.type_symbol.value == 'La'
- s2 = AtomSite(label='Si', type_symbol='Si')
- assert s2.label.value == 'Si'
- assert s2.type_symbol.value == 'Si'
- sites = AtomSites()
- assert len(sites) == 0
- sites.add(s1)
- sites.add(s2)
- assert len(sites) == 2
- s1.label = 'Tb'
- assert s1.label.value == 'Tb'
- assert list(sites.keys()) == ['Tb', 'Si']
- assert sites['Tb'] is s1
- assert sites['Tb'].fract_x.value == 0.0
- s2.fract_x.value = 0.123
- assert s2.fract_x.value == 0.123
- s2.fract_x = 0.456
- assert s2.fract_x.value == 0.456
- sites['Tb'].fract_x = 0.789
- assert sites['Tb'].fract_x.value == 0.789
- sites['Tb'].qwe = 'qwe' # type: ignore
- assert getattr(sites['Tb'], 'qwe', None) is None
- sites.abc = 'abc' # type: ignore
- assert getattr(sites, 'abc', None) is None
- sites['Tb'].label = 'a b c'
- assert sites['Tb'].label.value == 'Tb'
-
- assert sites['Tb']._label.value == 'Tb'
- assert sites['Tb'].label.value == 'Tb'
- assert sites['Tb'].name is None
-
- log.info('-------- SampleModel --------')
-
- model = SampleModel(name='lbco')
- assert model.name == 'lbco'
- assert model.cell.length_b.value == 10.0
- assert len(model.atom_sites) == 0
- model.atom_sites.add(s1)
- model.atom_sites.add(s2)
- assert len(model.atom_sites) == 2
- assert model.atom_sites.names == ['Tb', 'Si']
- assert model.atom_sites._items[0].label.value == 'Tb'
- assert model.atom_sites._items[1].label.value == 'Si'
-
- log.info('-------- SampleModels --------')
-
- models = SampleModels()
- assert len(models) == 0
- models.add(model)
- assert len(models) == 1
- assert models._items[0].name == 'lbco'
-
- log.info('-------- PARENTS --------')
-
- assert models._parent is None
- assert type(models['lbco']._parent) is SampleModels
- assert type(models['lbco'].cell._parent) is SampleModelBase
- assert type(models['lbco'].cell.length_b._parent) is Cell
- assert type(models['lbco'].atom_sites._parent) is SampleModelBase
- assert type(models['lbco'].atom_sites['Tb']._parent) is AtomSites
- assert type(models['lbco'].atom_sites['Tb'].fract_x._parent) is AtomSite
-
- assert type(s1._parent) is AtomSites
- assert type(models['lbco'].atom_sites) is AtomSites
- assert len(models['lbco'].atom_sites) == 2
- del models['lbco'].atom_sites['Tb']
- assert len(models['lbco'].atom_sites) == 1
- assert s1._parent is None
- assert type(models['lbco'].atom_sites) is AtomSites
-
- log.info('-------- PARAMETERS --------')
-
- assert len(models['lbco'].atom_sites['Si'].parameters) == 9
- assert models['lbco'].atom_sites['Si'].parameters[0].value == 'Si'
- assert len(models['lbco'].atom_sites.parameters) == 9
- assert len(models['lbco'].cell.parameters) == 6
- assert len(models['lbco'].parameters) == 17
- assert len(models.parameters) == 17
-
- log.info('-------- CIF HANDLERS --------')
-
- s3 = AtomSite(label='La', type_symbol='La')
- assert s3.label.value == 'La'
- assert s3.type_symbol.value == 'La'
-
- assert len(models['lbco'].atom_sites) == 1
- models['lbco'].atom_sites.add(s3)
- assert len(models['lbco'].atom_sites) == 2
- assert models['lbco'].cell.length_b.as_cif == '_cell.length_b 10.0'
- assert models['lbco'].cell.as_cif == """_cell.length_a 10.0
-_cell.length_b 10.0
-_cell.length_c 10.0
-_cell.angle_alpha 90.0
-_cell.angle_beta 90.0
-_cell.angle_gamma 90.0"""
-
- assert models['lbco'].atom_sites.as_cif == """loop_
-_atom_site.label
-_atom_site.type_symbol
-_atom_site.fract_x
-_atom_site.fract_y
-_atom_site.fract_z
-_atom_site.Wyckoff_letter
-_atom_site.occupancy
-_atom_site.B_iso_or_equiv
-_atom_site.adp_type
-Si Si 0.456 0.0 0.0 a 1.0 0.0 Biso
-La La 0.0 0.0 0.0 a 1.0 0.0 Biso"""
-
- print(models['lbco'].as_cif)
-
- assert models['lbco'].as_cif == """data_lbco
-
-_cell.length_a 10.0
-_cell.length_b 10.0
-_cell.length_c 10.0
-_cell.angle_alpha 90.0
-_cell.angle_beta 90.0
-_cell.angle_gamma 90.0
-
-_space_group.name_H-M_alt "P 1"
-_space_group.IT_coordinate_system_code
-
-loop_
-_atom_site.label
-_atom_site.type_symbol
-_atom_site.fract_x
-_atom_site.fract_y
-_atom_site.fract_z
-_atom_site.Wyckoff_letter
-_atom_site.occupancy
-_atom_site.B_iso_or_equiv
-_atom_site.adp_type
-Si Si 0.456 0.0 0.0 a 1.0 0.0 Biso
-La La 0.0 0.0 0.0 a 1.0 0.0 Biso"""
-
- assert models.as_cif == """data_lbco
-
-_cell.length_a 10.0
-_cell.length_b 10.0
-_cell.length_c 10.0
-_cell.angle_alpha 90.0
-_cell.angle_beta 90.0
-_cell.angle_gamma 90.0
-
-_space_group.name_H-M_alt "P 1"
-_space_group.IT_coordinate_system_code
-
-loop_
-_atom_site.label
-_atom_site.type_symbol
-_atom_site.fract_x
-_atom_site.fract_y
-_atom_site.fract_z
-_atom_site.Wyckoff_letter
-_atom_site.occupancy
-_atom_site.B_iso_or_equiv
-_atom_site.adp_type
-Si Si 0.456 0.0 0.0 a 1.0 0.0 Biso
-La La 0.0 0.0 0.0 a 1.0 0.0 Biso"""
-
- log.info('-------- Full Names --------')
-
- cell = Cell()
- assert cell.unique_name == 'cell'
-
- assert cell.length_b.unique_name == 'cell.length_b'
-
- site = AtomSite(label='Tb', type_symbol='Tb')
- assert site.unique_name == 'atom_site.Tb'
-
- sites = AtomSites() #
- assert sites.unique_name is None
-
- sites.add(site)
- assert site.unique_name == 'atom_site.Tb'
- assert sites['Tb'].unique_name == 'atom_site.Tb'
-
- model = SampleModel(name='lbco') #
- assert model.unique_name == 'lbco'
-
- model.cell = cell
- assert cell.unique_name == 'lbco.cell'
- assert cell.length_b.unique_name == 'lbco.cell.length_b'
- assert model.cell.unique_name == 'lbco.cell'
- assert model.cell.length_b.unique_name == 'lbco.cell.length_b'
-
- model.atom_sites = sites
- assert sites.unique_name is None
- assert model.atom_sites.unique_name is None
- assert model.atom_sites['Tb'].unique_name == 'lbco.atom_site.Tb'
-
- models = SampleModels() #
- assert models.unique_name is None
-
- models.add(model)
- assert models['lbco'].cell.unique_name == 'lbco.cell'
- assert models['lbco'].cell.length_b.unique_name == 'lbco.cell.length_b'
- assert models['lbco'].atom_sites.unique_name is None
- assert models['lbco'].atom_sites['Tb'].unique_name == 'lbco.atom_site.Tb'
-
- log.info('-------- Constraints --------')
- con = Constraint(lhs_alias='cell.length_a', rhs_expr='2 * cell.length_b + 1.0')
- assert con.lhs_alias.value == 'cell.length_a'
- assert con.rhs_expr.value == '2 * cell.length_b + 1.0'
- cons = Constraints()
- assert len(cons) == 0
- cons.add(con)
- assert len(cons) == 1
diff --git a/tmp/unsorted/short6.py b/tmp/unsorted/short6.py
deleted file mode 100644
index ef027c515..000000000
--- a/tmp/unsorted/short6.py
+++ /dev/null
@@ -1,85 +0,0 @@
-from easydiffraction.core.category import CategoryItem
-from easydiffraction.core.parameters import CifHandler
-from easydiffraction.core.parameters import Parameter
-from easydiffraction.core.validation import AttributeSpec
-from easydiffraction.core.validation import RangeValidator
-from easydiffraction.utils.logging import Logger
-from easydiffraction.utils.logging import log
-
-Logger.configure(
- level=Logger.Level.DEBUG,
- mode=Logger.Mode.COMPACT,
- reaction=Logger.Reaction.WARN,
-)
-
-
-class Cell(CategoryItem):
- def __init__(self, *, length_a=None):
- super().__init__()
-
- self._length_a = Parameter(
- value_spec=AttributeSpec(
- value=length_a,
- default=10.0,
- content_validator=RangeValidator(ge=0, le=1000),
- ),
- name='length_a',
- description='Length of the a-axis of the unit cell.',
- units='Å',
- cif_handler=CifHandler(names=['_cell.length_a']),
- )
-
- @property
- def length_a(self) -> Parameter:
- """Parameter representing the a-axis length of the unit cell."""
- return self._length_a
-
- @length_a.setter
- def length_a(self, v):
- """Assign a raw value to length_a (validated internally)."""
- self._length_a.value = v
-
-
-# ---------------------- Example usage ---------------------- #
-
-if __name__ == '__main__':
- c = Cell()
-
- c.length_a.value = 1.234
- log.info(f'c.length_a.value: {c.length_a.value}')
-
- c.length_a.value = -5.5
- log.info(f'c.length_a.value: {c.length_a.value}')
-
- c.length_a.value = 'xyz'
- log.info(f'c.length_a.value: {c.length_a.value}')
-
- c.length_a.free = True
- log.info(f'c.length_a.free: {c.length_a.free}')
-
- c.length_a.free = 'oops'
- log.info(f'c.length_a.free: {c.length_a.free}')
-
- c.length_a = 'xyz'
- log.info(f'c.length_a.value (after direct assign attempt): {c.length_a.value}')
-
- c_bad = Cell(length_a='xyz')
- log.info(f'c_bad.length_a.value: {c_bad.length_a.value}')
-
- c_ok = Cell(length_a=2.5)
- log.info(f'c_ok.length_a.value: {c_ok.length_a.value}')
-
- c_ok.length_a.description = 'read-only'
- log.info(f'c_ok.length_a.description: {c_ok.length_a.description}')
-
- c_ok.length_a.aaa = 'aaa'
- log.info(f'c_ok.length_a.aaa: {c_ok.length_a.aaa}')
-
- log.info(f'c_ok.length_a.bbb: {c_ok.length_a.bbb}')
-
- log.info(f'c_ok.length_a.fre: {c_ok.length_a.fre}')
-
- log.info(c.as_cif)
- log.info(c.length_a.as_cif)
-
- log.info(c.length_a._cif_handler.uid)
diff --git a/tmp/unsorted/short7.py b/tmp/unsorted/short7.py
deleted file mode 100644
index 285704e91..000000000
--- a/tmp/unsorted/short7.py
+++ /dev/null
@@ -1,128 +0,0 @@
-import os
-import tempfile
-
-from numpy.testing import assert_almost_equal
-
-from easydiffraction import Project
-from easydiffraction import download_from_repository
-
-TEMP_DIR = tempfile.gettempdir()
-
-
-def single_fit_neutron_pd_cwl_lbco() -> None:
- # Create project
- project = Project()
-
- # Set sample model
- project.sample_models.add_minimal(name='lbco')
- model = project.sample_models['lbco']
- model.space_group.name_h_m = 'P m -3 m'
- model.cell.length_a = 3.88
- model.atom_sites.add_from_args(
- label='La',
- type_symbol='La',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- occupancy=0.5,
- b_iso=0.1,
- )
- model.atom_sites.add_from_args(
- label='Ba',
- type_symbol='Ba',
- fract_x=0,
- fract_y=0,
- fract_z=0,
- wyckoff_letter='a',
- occupancy=0.5,
- b_iso=0.1,
- )
- model.atom_sites.add_from_args(
- label='Co',
- type_symbol='Co',
- fract_x=0.5,
- fract_y=0.5,
- fract_z=0.5,
- wyckoff_letter='b',
- b_iso=0.1,
- )
- model.atom_sites.add_from_args(
- label='O',
- type_symbol='O',
- fract_x=0,
- fract_y=0.5,
- fract_z=0.5,
- wyckoff_letter='c',
- b_iso=0.1,
- )
-
- # Set experiment
- data_file = 'hrpt_lbco.xye'
- download_from_repository(data_file, destination=TEMP_DIR)
- project.experiments.add_from_data_path(name='hrpt', data_path=os.path.join(TEMP_DIR, data_file))
- expt = project.experiments['hrpt']
- expt.instrument.setup_wavelength = 1.494
- expt.instrument.calib_twotheta_offset = 0
- expt.peak.broad_gauss_u = 0.1
- expt.peak.broad_gauss_v = -0.1
- expt.peak.broad_gauss_w = 0.2
- expt.peak.broad_lorentz_x = 0
- expt.peak.broad_lorentz_y = 0
- expt.linked_phases.add_from_args(id='lbco', scale=5.0)
- expt.background.add_from_args(x=10, y=170)
- expt.background.add_from_args(x=165, y=170)
-
- expt.show_as_cif()
-
- # Prepare for fitting
- project.analysis.current_minimizer = 'lmfit (leastsq)'
-
- # ------------ 1st fitting ------------
-
- # Select fitting parameters
- model.cell.length_a.free = True
- expt.linked_phases['lbco'].scale.free = True
- expt.instrument.calib_twotheta_offset.free = True
- expt.background['10'].y.free = True
- expt.background['165'].y.free = True
-
- # Perform fit
- project.analysis.fit()
-
- # Compare fit quality
- assert_almost_equal(project.analysis.fit_results.reduced_chi_square, desired=5.79, decimal=1)
-
- # ------------ 2nd fitting ------------
-
- # Select fitting parameters
- expt.peak.broad_gauss_u.free = True
- expt.peak.broad_gauss_v.free = True
- expt.peak.broad_gauss_w.free = True
- expt.peak.broad_lorentz_y.free = True
-
- # Perform fit
- project.analysis.fit()
-
- # Compare fit quality
- assert_almost_equal(project.analysis.fit_results.reduced_chi_square, desired=4.41, decimal=1)
-
- # ------------ 3rd fitting ------------
-
- # Select fitting parameters
- model.atom_sites['La'].b_iso.free = True
- model.atom_sites['Ba'].b_iso.free = True
- model.atom_sites['Co'].b_iso.free = True
- model.atom_sites['O'].b_iso.free = True
-
- # Perform fit
- project.analysis.fit()
-
- # Show chart
- project.plot_meas_vs_calc(expt_name='hrpt')
-
- # Compare fit quality
- assert_almost_equal(project.analysis.fit_results.reduced_chi_square, desired=1.3, decimal=1)
-
-
-single_fit_neutron_pd_cwl_lbco()
diff --git a/tmp/unsorted/show_d401.py b/tmp/unsorted/show_d401.py
deleted file mode 100644
index 8ac806fc9..000000000
--- a/tmp/unsorted/show_d401.py
+++ /dev/null
@@ -1,26 +0,0 @@
-files_lines = [
- ('src/easydiffraction/analysis/calculators/crysfml.py', [108,160,205]),
- ('src/easydiffraction/analysis/calculators/cryspy.py', [357,377]),
- ('src/easydiffraction/analysis/calculators/pdffit.py', [61]),
- ('src/easydiffraction/analysis/minimizers/dfols.py', [55,77]),
- ('src/easydiffraction/analysis/minimizers/lmfit.py', [40,66,96,117,140]),
- ('src/easydiffraction/core/singleton.py', [28,45,49,65,107,116,138]),
- ('src/easydiffraction/core/variable.py', [386]),
- ('src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py', [312,317,329,334,339,344,494,567]),
- ('src/easydiffraction/datablocks/experiment/categories/data/bragg_sc.py', [268,286,291,301,308,313,318]),
- ('src/easydiffraction/datablocks/experiment/categories/data/total_pd.py', [195,200,212,217,340]),
- ('src/easydiffraction/project/project_info.py', [119]),
- ('src/easydiffraction/utils/environment.py', [35,47]),
- ('src/easydiffraction/utils/logging.py', [685]),
- ('src/easydiffraction/utils/utils.py', [308]),
-]
-for fname, lines in files_lines:
- with open(fname) as f:
- content = f.readlines()
- for ln in lines:
- lo = max(0, ln-2)
- hi = min(len(content), ln+2)
- for i, l in enumerate(content[lo:hi]):
- print(f'{fname}:{lo+i+1}: {l}', end='')
- print('---')
-
diff --git a/tmp/unsorted/show_w505.py b/tmp/unsorted/show_w505.py
deleted file mode 100644
index 6e606803e..000000000
--- a/tmp/unsorted/show_w505.py
+++ /dev/null
@@ -1,27 +0,0 @@
-files_lines = [
- ('src/easydiffraction/datablocks/experiment/categories/data/bragg_pd.py', [196,277,324,527,602]),
- ('src/easydiffraction/datablocks/experiment/categories/data/bragg_sc.py', [29,298,422]),
- ('src/easydiffraction/datablocks/experiment/categories/data/total_pd.py', [207]),
- ('src/easydiffraction/datablocks/experiment/categories/experiment_type/default.py', [30]),
- ('src/easydiffraction/datablocks/experiment/categories/extinction/shelx.py', [20]),
- ('src/easydiffraction/datablocks/experiment/item/base.py', [71,604]),
- ('src/easydiffraction/datablocks/experiment/item/factory.py', [78]),
- ('src/easydiffraction/datablocks/structure/item/base.py', [248]),
- ('src/easydiffraction/display/base.py', [144]),
- ('src/easydiffraction/display/utils.py', [21]),
- ('src/easydiffraction/io/cif/serialize.py', [162]),
- ('src/easydiffraction/project/project.py', [78]),
- ('src/easydiffraction/summary/summary.py', [208]),
- ('src/easydiffraction/utils/logging.py', [327,478]),
- ('src/easydiffraction/utils/utils.py', [52,73]),
-]
-for fname, lines in files_lines:
- with open(fname) as f:
- content = f.readlines()
- for ln in lines:
- lo = max(0, ln-2)
- hi = min(len(content), ln+1)
- for i, l in enumerate(content[lo:hi]):
- print(f'{fname}:{lo+i+1}: {l}', end='')
- print('---')
-
diff --git a/tmp/unsorted/test_single-fit_pd-neut-tof_Si-DREAM_nc.py b/tmp/unsorted/test_single-fit_pd-neut-tof_Si-DREAM_nc.py
deleted file mode 100644
index aa5bfee5c..000000000
--- a/tmp/unsorted/test_single-fit_pd-neut-tof_Si-DREAM_nc.py
+++ /dev/null
@@ -1,153 +0,0 @@
-# %% [markdown]
-# # Structure Refinement: Si (NCrystal sim), DREAM
-
-# %%
-
-import pytest
-
-import easydiffraction as ed
-
-# %% [markdown]
-# ## Step 1: Project
-
-# %%
-project = ed.Project()
-
-# %%
-project.plotter.engine = 'plotly'
-
-# %% [markdown]
-# ## Step 2: Sample Model
-
-# %%
-project.sample_models.add_minimal(name='si')
-sample_model = project.sample_models['si']
-
-# %%
-sample_model.space_group.name_h_m.value = 'F d -3 m'
-sample_model.space_group.it_coordinate_system_code = '1'
-
-# %%
-sample_model.cell.length_a = 5.46872800 # 5.43146
-
-# %%
-import pathlib
-
-from easydiffraction.sample_models.categories.atom_sites import AtomSite
-
-sample_model.atom_sites.add(
- AtomSite(
- label='Si',
- type_symbol='Si',
- fract_x=0.0,
- fract_y=0.0,
- fract_z=0.5,
- wyckoff_letter='b',
- b_iso=0.5,
- )
-)
-
-# %% [markdown]
-# ## Step 3: Experiment
-
-# %%
-# ed.download_from_repository('NOM_9999_Si_640g_PAC_50_ff_ftfrgr_up-to-50.gr',
-# branch='d-spacing',
-# destination='data')
-
-# %%
-data_path = 'tutorials/data/DREAM_mantle_bc240_nist_cif_2.xye'
-if not pathlib.Path(data_path).exists(): # pragma: no cover - environment dependent
- pytest.skip(f'Missing data file: {data_path}', allow_module_level=True)
-project.experiments.add_from_data_path(
- name='dream',
- sample_form='powder',
- beam_mode='time-of-flight',
- radiation_probe='neutron',
- scattering_type='bragg',
- data_path=data_path,
-)
-# data_path='tutorials/data/DREAM_mantle_bc240_nist_nc_2.xye')
-experiment = project.experiments['dream']
-
-# %%
-experiment.instrument.setup_twotheta_bank = 90.20761742567521 # 144.845 # 90.20761742567521
-experiment.instrument.calib_d_to_tof_offset = 0.0
-experiment.instrument.calib_d_to_tof_linear = 27896.388403762866 # 7476.91 # 278963884037.62866
-experiment.instrument.calib_d_to_tof_linear = 26935.57560870018
-experiment.instrument.calib_d_to_tof_quad = -0.00001 # -1.54 # -1.0
-
-# %%
-experiment.peak_profile_type = 'pseudo-voigt * ikeda-carpenter'
-experiment.peak.broad_gauss_sigma_0 = 3.0
-experiment.peak.broad_gauss_sigma_1 = 40.0
-experiment.peak.broad_gauss_sigma_2 = 0.0
-experiment.peak.broad_mix_beta_0 = 0.024 # 0.04221
-experiment.peak.broad_mix_beta_1 = 0 # 0.00946
-experiment.peak.asym_alpha_0 = 0.14
-experiment.peak.asym_alpha_1 = 0.0 # 0.5971
-
-# %%
-experiment.background_type = 'line-segment'
-for x in range(10000, 70000, 5000):
- experiment.background.add(x=x, y=0.2)
-
-# %%
-from easydiffraction.experiments.categories.linked_phases import LinkedPhase
-
-experiment.linked_phases.add(LinkedPhase(id='si', scale=1))
-
-# %% [markdown]
-# ## Step 4: Analysis
-
-# %%
-project.plot_meas_vs_calc(expt_name='dream', show_residual=True)
-# exit()
-
-# %%
-# sample_model.cell.length_a.free = True
-
-experiment.linked_phases['si'].scale.free = True
-# experiment.instrument.calib_d_to_tof_offset.free = True
-
-experiment.peak.broad_gauss_sigma_0.free = True
-experiment.peak.broad_gauss_sigma_1.free = True
-# experiment.peak.broad_gauss_sigma_2.free = True
-experiment.peak.broad_mix_beta_0.free = True
-# experiment.peak.broad_mix_beta_1.free = True
-experiment.peak.asym_alpha_0.free = True
-# experiment.peak.asym_alpha_1.free = True
-
-
-project.analysis.fit()
-project.plot_meas_vs_calc(expt_name='dream', show_residual=True)
-
-exit()
-
-
-project.sample_models['lbco'].atom_sites['La'].b_iso.free = True
-project.sample_models['lbco'].atom_sites['Ba'].b_iso.free = True
-project.sample_models['lbco'].atom_sites['Co'].b_iso.free = True
-project.sample_models['lbco'].atom_sites['O'].b_iso.free = True
-
-# %%
-project.experiments['hrpt'].linked_phases['lbco'].scale.free = True
-
-project.experiments['hrpt'].instrument.calib_twotheta_offset.free = True
-
-project.experiments['hrpt'].background['10'].y.free = True
-project.experiments['hrpt'].background['30'].y.free = True
-project.experiments['hrpt'].background['50'].y.free = True
-project.experiments['hrpt'].background['110'].y.free = True
-project.experiments['hrpt'].background['165'].y.free = True
-
-project.experiments['hrpt'].peak.broad_gauss_u.free = True
-project.experiments['hrpt'].peak.broad_gauss_v.free = True
-project.experiments['hrpt'].peak.broad_gauss_w.free = True
-project.experiments['hrpt'].peak.broad_lorentz_y.free = True
-
-# %%
-project.analysis.fit()
-
-# %%
-project.plot_meas_vs_calc(expt_name='hrpt', show_residual=True)