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Fix bug polaris total scattering normalisation for multi-atom unit cells #37814

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Merged
merged 4 commits into from
Aug 30, 2024
Merged

Fix bug polaris total scattering normalisation for multi-atom unit cells #37814

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7d5bd41
Set non-zero number density before calling MaterialBuilder.build
RichardWaiteSTFC Aug 16, 2024
39a4ba1
Update system test to stop regression of bug for multi-atom cells
RichardWaiteSTFC Aug 16, 2024
b6ef8f8
Add release note
RichardWaiteSTFC Aug 16, 2024
b55e7ea
Fix system tests and update data/values
RichardWaiteSTFC Aug 28, 2024
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4 changes: 3 additions & 1 deletion Testing/SystemTests/tests/framework/ISIS_PowderPolarisTest.py
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Expand Up @@ -672,7 +672,9 @@ def setup_inst_object(mode, with_container=False):
)

sample_details = SampleDetails(height=4.0, radius=0.2985, center=[0, 0, 0], shape="cylinder")
sample_details.set_material(chemical_formula="Si")
# define multi-atom cell to stop regression of bug calling MaterialBuilder.build() without setting number density
# which works for one atom cells as number density is automatically calculated
sample_details.set_material(chemical_formula="Si Si", number_density=0.05)
if with_container:
sample_details.set_container(radius=0.3175, chemical_formula="V")
inst_obj.set_sample_details(sample=sample_details)
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1 change: 1 addition & 0 deletions docs/source/release/v6.11.0/Diffraction/Powder/Bugfixes/37814.rst
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@@ -0,0 +1 @@
- Fix bug in POLARIS (ISIS) routine ``create_total_scattering_pdf`` causing unhandled error when calculating cross-sections of multi-atom unit cells for pdf normalisation.
3 changes: 2 additions & 1 deletion scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
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Expand Up @@ -104,7 +104,8 @@ def generate_ts_pdf(

# convert diff cross section to S(Q) - 1
material_builder = MaterialBuilder()
sample = material_builder.setFormula(sample_details.material_object.chemical_formula).build()
material_builder.setFormula(sample_details.material_object.chemical_formula)
sample = material_builder.setNumberDensity(1.0).build() # number density not used in calculating xs (barns/atom)
sample_total_scatter_cross_section = sample.totalScatterXSection()
sample_coh_scatter_cross_section = sample.cohScatterXSection()
focused_ws = focused_ws - sample_total_scatter_cross_section / (4 * math.pi)
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