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tsoc
openmm
Commits
84feb016
"platforms/reference/src/SimTKReference/ReferenceMinimize.cpp" did not exist on "cce10705fb998956c60ee4b758d3c9d70745942a"
Commit
84feb016
authored
Aug 29, 2012
by
Peter Eastman
Browse files
Fixed bug where CONECT records were being parsed incorrectly
parent
b8e15090
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1
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wrappers/python/simtk/openmm/app/internal/pdbstructure.py
wrappers/python/simtk/openmm/app/internal/pdbstructure.py
+2
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wrappers/python/simtk/openmm/app/internal/pdbstructure.py
View file @
84feb016
...
...
@@ -165,8 +165,8 @@ class PdbStructure(object):
elif
(
pdb_line
.
find
(
"CRYST1"
)
==
0
):
self
.
_unit_cell_dimensions
=
(
float
(
pdb_line
[
6
:
15
]),
float
(
pdb_line
[
15
:
24
]),
float
(
pdb_line
[
24
:
33
]))
*
unit
.
angstroms
elif
(
pdb_line
.
find
(
"CONECT"
)
==
0
):
atoms
=
[
int
(
pdb_line
[
7
:
1
2
])]
for
pos
in
(
1
2
,
1
7
,
2
2
,
2
7
):
atoms
=
[
int
(
pdb_line
[
6
:
1
1
])]
for
pos
in
(
1
1
,
1
6
,
2
1
,
2
6
):
try
:
atoms
.
append
(
int
(
pdb_line
[
pos
:
pos
+
5
]))
except
:
...
...
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