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Add custom distance bounds parameter for ETKDG conformer generation (#4516)

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* add custom parameter  to tune the relative weights of distance bounds to all the other force terms during ETKDG conformer generation

* fixes as per reviewer comments
This commit is contained in:
hjuinj
2021-09-16 12:32:10 +02:00
committed by GitHub
parent 3193b76d8c
commit 8857bf8a69
8 changed files with 48 additions and 7 deletions
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2
Code/DistGeom/DistGeomUtils.cpp
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@@ -348,7 +348,7 @@ ForceFields::ForceField *construct3DForceField(
}
// minimum distance for all other atom pairs
fdist = 10.0;
fdist = etkdgDetails.boundsMatForceScaling * 10.0;
for (unsigned int i = 1; i < N; ++i) {
for (unsigned int j = 0; j < i; ++j) {
if (!atomPairs[j * N + i]) {