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tsoc
openmm
Commits
a27f396f
Commit
a27f396f
authored
Sep 08, 2014
by
peastman
Browse files
Merge pull request #607 from peastman/master
Bug fix to addExtraParticles()
parents
8616b69c
d8be3efd
Changes
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wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
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wrappers/python/simtk/openmm/app/modeller.py
View file @
a27f396f
...
@@ -922,7 +922,7 @@ class Modeller(object):
...
@@ -922,7 +922,7 @@ class Modeller(object):
# Record the corresponding atoms.
# Record the corresponding atoms.
matchingAtoms
=
{}
matchingAtoms
=
{}
for
atom
,
match
in
zip
(
residueNoEP
.
atoms
(),
matches
):
for
atom
,
match
in
zip
(
residueNoEP
.
atoms
(),
matches
):
templateAtomName
=
t
.
atoms
[
match
].
name
templateAtomName
=
t
emplatesNoEP
[
t
]
.
atoms
[
match
].
name
for
templateAtom
in
template
.
atoms
:
for
templateAtom
in
template
.
atoms
:
if
templateAtom
.
name
==
templateAtomName
:
if
templateAtom
.
name
==
templateAtomName
:
matchingAtoms
[
templateAtom
]
=
atom
matchingAtoms
[
templateAtom
]
=
atom
...
...
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