Commit eab0d4d8 by João Rodrigues

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

parent 4cea9a7f
...@@ -35,6 +35,7 @@ __version__ = "1.5" ...@@ -35,6 +35,7 @@ __version__ = "1.5"
import simtk.openmm as mm import simtk.openmm as mm
import simtk.openmm.app as app import simtk.openmm.app as app
import simtk.unit as unit 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.pdbstructure import PdbStructure
from simtk.openmm.app.internal.pdbx.reader.PdbxReader import PdbxReader from simtk.openmm.app.internal.pdbx.reader.PdbxReader import PdbxReader
from simtk.openmm.app.element import hydrogen, oxygen from simtk.openmm.app.element import hydrogen, oxygen
...@@ -1131,7 +1132,7 @@ class PDBFixer(object): ...@@ -1131,7 +1132,7 @@ class PDBFixer(object):
signature = app.forcefield._createResidueSignature([atom.element for atom in residue.atoms()]) signature = app.forcefield._createResidueSignature([atom.element for atom in residue.atoms()])
if signature in forcefield._templateSignatures: 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 continue
# Create a new template. # 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