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nlesc-nano / auto-FOX

A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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ENH: Add a workflow for computing Debye scattering #263

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

This PR adds a method for computing reciprocal X-ray diffraction patterns using the Debye scattering equation.

Examples

from FOX import MultiMolecule

mol: MultiMolecule
scattering_df = MultiMolecule.init_debye_scattering(half_angle=..., wavelength=...)
codecov[bot] commented 2 years ago

Codecov Report

Merging #263 (ccf21fd) into master (4a655ba) will decrease coverage by 0.02%. The diff coverage is 76.74%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #263      +/-   ##
==========================================
- Coverage   75.35%   75.32%   -0.03%     
==========================================
  Files          65       66       +1     
  Lines        6959     7044      +85     
  Branches     1339     1351      +12     
==========================================
+ Hits         5244     5306      +62     
- Misses       1381     1401      +20     
- Partials      334      337       +3
Impacted Files Coverage Δ
FOX/functions/debye.py 62.96% <62.96%> (ø)
FOX/classes/multi_mol.py 73.46% <100.00%> (+1.02%) :arrow_up:
FOX/armc/armc_pt.py 85.12% <0.00%> (-2.48%) :arrow_down:

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