ENH: Allow specification of a fixed ligand-vector dihedral angle

[BvB93]

Add the option to manually specify the dihedral angle addopted by the ligand vector, rather than optimizing it w.r.t. the inter-ligand distance.

The dihedral angle is herein defined by three vectors:

• The first two indices in anchor.group_idx.
• The core vector(s).
• The Cartesian X-axis as defined by the core.

Examples

optional:
    ligand:
        anchor:
            group: OC(=O)C
            group_idx: [0, 1, 2]
            dihedral: 45

[codecov]

Codecov Report

Merging #204 (7c17563) into master (c586d13) will increase coverage by 0.24%.
The diff coverage is 85.00%.

@@            Coverage Diff             @@
##           master     #204      +/-   ##
==========================================
+ Coverage   66.46%   66.70%   +0.24%     
==========================================
  Files          48       48              
  Lines        3868     3890      +22     
  Branches      674      678       +4     
==========================================
+ Hits         2571     2595      +24     
+ Misses       1129     1125       -4     
- Partials      168      170       +2     

Impacted Files	Coverage Δ
CAT/data_handling/anchor_parsing.py	72.63% <45.45%> (+1.49%)	⬆️
CAT/attachment/ligand_attach.py	73.98% <100.00%> (+2.19%)	⬆️
CAT/utils.py	69.23% <100.00%> (+0.13%)	⬆️

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