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tsoc
openmm
Commits
42b7ccd3
Commit
42b7ccd3
authored
Dec 01, 2015
by
peastman
Browse files
Merge pull request #1276 from rafwiewiora/multi_model_conect
Add CONECT bonds for multi-model pdb files
parents
83cfc856
a56ba941
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wrappers/python/simtk/openmm/app/pdbfile.py
wrappers/python/simtk/openmm/app/pdbfile.py
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wrappers/python/simtk/openmm/app/pdbfile.py
View file @
42b7ccd3
...
@@ -154,7 +154,7 @@ class PDBFile(object):
...
@@ -154,7 +154,7 @@ class PDBFile(object):
# Add bonds based on CONECT records.
# Add bonds based on CONECT records.
connectBonds
=
[]
connectBonds
=
[]
for
connect
in
pdb
.
models
[
0
].
connects
:
for
connect
in
pdb
.
models
[
-
1
].
connects
:
i
=
connect
[
0
]
i
=
connect
[
0
]
for
j
in
connect
[
1
:]:
for
j
in
connect
[
1
:]:
if
i
in
atomByNumber
and
j
in
atomByNumber
:
if
i
in
atomByNumber
and
j
in
atomByNumber
:
...
...
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