Commit eab0d4d8 by João Rodrigues

Fixed error when calling _matchResidue(). OpenMM now uses compiled.* functions

parent 4cea9a7f
......@@ -35,6 +35,7 @@ __version__ = "1.5"
import simtk.openmm as mm
import simtk.openmm.app as app
import simtk.unit as unit
from simtk.openmm.app.internal import compiled
from simtk.openmm.app.internal.pdbstructure import PdbStructure
from simtk.openmm.app.internal.pdbx.reader.PdbxReader import PdbxReader
from simtk.openmm.app.element import hydrogen, oxygen
......@@ -1131,7 +1132,7 @@ class PDBFixer(object):
signature = app.forcefield._createResidueSignature([atom.element for atom in residue.atoms()])
if signature in forcefield._templateSignatures:
if any(app.forcefield._matchResidue(residue, t, bondedToAtom) is not None for t in forcefield._templateSignatures[signature]):
if any(compiled.matchResidueToTemplate(residue, t, bondedToAtom, False) is not None for t in forcefield._templateSignatures[signature]):
continue
# Create a new template.
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment