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) #436
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
…n 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.
for more information, see https://pre-commit.ci
|
This pull request introduces 2 alerts when merging f72d4d5 into 3b91082 - view on LGTM.com new alerts:
|
Codecov Report
@@ 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 |
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
for more information, see https://pre-commit.ci
|
This pull request introduces 2 alerts when merging 3902bb6 into 3b91082 - view on LGTM.com new alerts:
|
|
This pull request introduces 2 alerts when merging f56a3a0 into fc44f80 - view on LGTM.com new alerts:
|
bc118
requested review from
CalCraven,
daico007,
jennyfothergill,
justinGilmer and
rsdefever
…to_OPLS_xml_checks
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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