Unverified Commit a6545a1b authored by Evan Pretti's avatar Evan Pretti Committed by GitHub
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Fix two issues with virtual site handling: (#4812)

* In CharmmPsfFile, add lonepair exceptions even when no Drude particles
  are present

* In ForceField, correctly update the indices of virtual site exclusion
  reference particles in a residue when applying a patch to it
parent 452506eb
...@@ -871,6 +871,7 @@ class ForceField(object): ...@@ -871,6 +871,7 @@ class ForceField(object):
newSite = deepcopy(site) newSite = deepcopy(site)
newSite.index = indexMap[site.index] newSite.index = indexMap[site.index]
newSite.atoms = [indexMap[i] for i in site.atoms] newSite.atoms = [indexMap[i] for i in site.atoms]
newSite.excludeWith = indexMap[site.excludeWith]
newTemplate.virtualSites.append(newSite) newTemplate.virtualSites.append(newSite)
# Build the lists of bonds and external bonds. # Build the lists of bonds and external bonds.
......
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