Adds checking if the RB_to_OPLS dihedral conversion is exact when the standard OPLS format does not have a constant (i.e., f0/2)

[bc118]

This adds checking if the RB_to_OPLS dihedral conversion is exact when the standard OPLS format does not have a constant (i.e., f0/2). If the RB is not directly convertible to the standard OPLS, then it prints a list. Then, it compares to the printed list with a user input list of known dihedrals that are not analytically perfect, and if it is not in the list, it throws an error. This will also help catch other random user-entered errors for the dihedrals in the MoSDeF standard FF XMLs.

NOTE: We need to replace the manually input RB_to_OPLS conversion in the check_xml_dihedrals_RB_to_OPLS.py file with the mBuild version, once foyer updates to this new mBuild.

Let me know everyone's thoughts.

PR Checklist

---

• [x] Includes appropriate unit test(s)
• [x] Appropriate docstring(s) are added/updated
• [x] Code is (approximately) PEP8 compliant
• [ ] Issue(s) raised/addressed?

[lgtm-com[bot]]

This pull request introduces 2 alerts when merging f72d4d5f160df5b4c3b2de69db8c66bc45bc48ca into 3b9108247025f11b5614f4c48c0c5418b1e9c7ae - view on LGTM.com

new alerts:

• 1 for Unused local variable
• 1 for Unused import

[codecov[bot]]

Codecov Report

Merging #436 (a28f785) into master (78dbdaf) will increase coverage by 1.57%. The diff coverage is 96.40%.

@@            Coverage Diff             @@
##           master     #436      +/-   ##
==========================================
+ Coverage   73.88%   75.46%   +1.57%     
==========================================
  Files          17       18       +1     
  Lines        1842     1981     +139     
==========================================
+ Hits         1361     1495     +134     
- Misses        481      486       +5     

[lgtm-com[bot]]

This pull request introduces 2 alerts when merging 3902bb671a43b17935e2f60a07c06cbe9dc7df37 into 3b9108247025f11b5614f4c48c0c5418b1e9c7ae - view on LGTM.com

new alerts:

• 1 for Unused local variable
• 1 for Unused import

[lgtm-com[bot]]

This pull request introduces 2 alerts when merging f56a3a0f19b70d0cdfd7f6a79a9daac0da2ea4e2 into fc44f80b5c88a65eb38dad53e090d72d30e95afa - view on LGTM.com

new alerts:

• 1 for Unused local variable
• 1 for Unused import