Merge pull request #2355 from peastman/insertion

Fixed errors with residue insertion codes

wrappers/python/simtk/openmm/app/charmmpsffile.py

@@ -710,7 +710,7 @@ class CharmmPsfFile(object):
                 last_residue = None
             if resid != last_residue:
                 last_residue = resid
-                residue = topology.addResidue(atom.residue.resname, chain, resid)
+                residue = topology.addResidue(atom.residue.resname, chain, str(atom.residue.idx), atom.residue.inscode)
             if atom.type is not None:
                 # This is the most reliable way of determining the element
                 atomic_num = atom.type.atomic_number

wrappers/python/simtk/openmm/app/pdbfile.py

@@ -352,9 +352,11 @@ class PDBFile(object):
                     resName = res.name
                 if keepIds and len(res.id) < 5:
                     resId = res.id
-                    resIC = res.insertionCode
                 else:
                     resId = "%4d" % ((resIndex+1)%10000)
+                if len(res.insertionCode) == 1:
+                    resIC = res.insertionCode
+                else:
                     resIC = " "
                 if res.name in nonHeterogens:
                     recordName = "ATOM  "