Fix multi-conformer RESP restraint strength #161
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #161 +/- ##
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+ Coverage 97.27% 98.29% +1.02%
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Files 38 38
Lines 2052 2054 +2
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+ Hits 1996 2019 +23
+ Misses 56 35 -21 ☔ View full report in Codecov by Sentry. |
mattwthompson
approved these changes
Mar 8, 2024
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Description
This PR fixes a bug whereby the RESP restraints were only applied once when multiple conformers are present. This leads to different charges even, for example, if you provide the exact same ESP / grid / conformer multiple times.
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