update xml_writer for improper dihedral (for example, EMIM+ using GAFF)#477
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XiaoboLinlin wants to merge 2 commits into
Open
update xml_writer for improper dihedral (for example, EMIM+ using GAFF)#477XiaoboLinlin wants to merge 2 commits into
XiaoboLinlin wants to merge 2 commits into
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This pull request introduces 1 alert when merging 107f137 into 5fed7d3 - view on LGTM.com new alerts:
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Codecov Report
@@ Coverage Diff @@
## master #477 +/- ##
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Coverage 73.77% 73.77%
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Files 17 17
Lines 1861 1861
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Hits 1373 1373
Misses 488 488 |
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PR Summary:
xml_writer.py produce error for improper dihedral in GAFF force field for EMIM+, and this pull request will solve it.
Specially, I was trying to produce XML file from the parmed structure imported from the GAFF server, but it produced error for EMIM+.The issue is that we need to use like dihedral.type[0].per to get the values in .per for dihedral (improper). For normal dihedral function, we don't need the "[0]".
PR Checklist
xml_writer.py produce error for improper dihedral in GAFF force field, and this pull request will solve it.