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nlesc-nano / CAT

A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
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ENH: Add a new workflow for computing ligand cone angles #239

Closed BvB93 closed 2 years ago

BvB93 commented 2 years ago

Add a new workflow for computing the smallest enclosing cone angle within a ligand.

The smallest enclosing cone angle is herein defined as two times the largest angle (2 * \phi_{max}) w.r.t. a central ligand vector, the ligand vector in turn being defined as the vector that minimizes \phi_{max}.

Examples

optional:
    ligand:
        cone_angle: True
optional:
    ligand:
        cone_angle:
            distance: [0, 0.5, 1, 1.5, 2]
codecov[bot] commented 2 years ago

Codecov Report

Merging #239 (fcf1ab4) into master (f832b31) will decrease coverage by 0.07%. The diff coverage is 41.66%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #239      +/-   ##
==========================================
- Coverage   68.02%   67.95%   -0.08%     
==========================================
  Files          50       50              
  Lines        4091     4103      +12     
  Branches      765      769       +4     
==========================================
+ Hits         2783     2788       +5     
- Misses       1149     1154       +5     
- Partials      159      161       +2
Impacted Files Coverage Δ
CAT/data_handling/validate_input.py 56.92% <0.00%> (-0.89%) :arrow_down:
CAT/workflows/key_map.py 100.00% <ø> (ø)
CAT/workflows/workflow_dicts.py 77.14% <ø> (ø)
CAT/base.py 66.04% <44.44%> (-1.28%) :arrow_down:
CAT/data_handling/validation_schemas.py 90.65% <100.00%> (+0.08%) :arrow_up:

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