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pdbfixer
Commits
eab0d4d8
Commit
eab0d4d8
authored
Nov 29, 2018
by
João Rodrigues
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Fixed error when calling _matchResidue(). OpenMM now uses compiled.* functions
parent
4cea9a7f
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pdbfixer/pdbfixer.py
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pdbfixer/pdbfixer.py
View file @
eab0d4d8
...
...
@@ -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.
...
...
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