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tsoc
openmm
Commits
28c28ead
"vscode:/vscode.git/clone" did not exist on "d9ebb683c125aee936c84deaed31e0ec95e79d0c"
Commit
28c28ead
authored
Jan 19, 2016
by
John Chodera (MSKCC)
Browse files
Fix issue with bond enumeration.
parent
4f352019
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1
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wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+3
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
28c28ead
...
...
@@ -586,9 +586,9 @@ class ForceField(object):
bondedToAtom
=
[]
for
atom
in
topology
.
atoms
():
bondedToAtom
.
append
(
set
())
for
bond
in
topology
.
bonds
():
bondedToAtom
[
bond
.
atom1
.
index
].
add
(
bond
.
atom2
.
index
)
bondedToAtom
[
bond
.
atom2
.
index
].
add
(
bond
.
atom1
.
index
)
for
(
atom1
,
atom2
)
in
topology
.
bonds
():
bondedToAtom
[
atom1
.
index
].
add
(
atom2
.
index
)
bondedToAtom
[
atom2
.
index
].
add
(
atom1
.
index
)
def
getUnmatchedResidues
(
self
,
topology
):
"""Return a list of Residue objects from specified topology for which no forcefield templates are available.
...
...
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