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tsoc
openmm
Commits
bdf9cb95
Commit
bdf9cb95
authored
Jan 19, 2016
by
John Chodera (MSKCC)
Browse files
Neglected to return bondedToAtom
parent
28c28ead
Changes
1
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1 changed file
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1 deletion
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-1
wrappers/python/simtk/openmm/app/forcefield.py
wrappers/python/simtk/openmm/app/forcefield.py
+2
-1
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wrappers/python/simtk/openmm/app/forcefield.py
View file @
bdf9cb95
...
@@ -589,6 +589,7 @@ class ForceField(object):
...
@@ -589,6 +589,7 @@ class ForceField(object):
for
(
atom1
,
atom2
)
in
topology
.
bonds
():
for
(
atom1
,
atom2
)
in
topology
.
bonds
():
bondedToAtom
[
atom1
.
index
].
add
(
atom2
.
index
)
bondedToAtom
[
atom1
.
index
].
add
(
atom2
.
index
)
bondedToAtom
[
atom2
.
index
].
add
(
atom1
.
index
)
bondedToAtom
[
atom2
.
index
].
add
(
atom1
.
index
)
return
bondedToAtom
def
getUnmatchedResidues
(
self
,
topology
):
def
getUnmatchedResidues
(
self
,
topology
):
"""Return a list of Residue objects from specified topology for which no forcefield templates are available.
"""Return a list of Residue objects from specified topology for which no forcefield templates are available.
...
@@ -648,7 +649,7 @@ class ForceField(object):
...
@@ -648,7 +649,7 @@ class ForceField(object):
# Signature is the same as an existing residue; check connectivity.
# Signature is the same as an existing residue; check connectivity.
template
=
ForceField
.
_TemplateData
(
residue
.
name
)
template
=
ForceField
.
_TemplateData
(
residue
.
name
)
for
atom
in
residue
.
atoms
():
for
atom
in
residue
.
atoms
():
template
.
atoms
.
append
(
ForceField
.
_TemplateAtomData
(
atom
.
name
,
None
,
atom
.
element
))
template
.
atoms
.
append
(
ForceField
.
_TemplateAtomData
(
atom
.
name
,
'X'
,
atom
.
element
))
for
(
atom1
,
atom2
)
in
residue
.
internal_bonds
():
for
(
atom1
,
atom2
)
in
residue
.
internal_bonds
():
template
.
addBondByName
(
atom1
.
name
,
atom2
.
name
)
template
.
addBondByName
(
atom1
.
name
,
atom2
.
name
)
residue_atoms
=
[
atom
for
atom
in
residue
.
atoms
()
]
residue_atoms
=
[
atom
for
atom
in
residue
.
atoms
()
]
...
...
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