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tsoc
openmm
Commits
6a40448b
Commit
6a40448b
authored
May 10, 2016
by
peastman
Browse files
Merge pull request #1482 from peastman/grocmap
Fixed error using CMAP with GRO files on Python 3
parents
a4d327f5
5b4f3fea
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1
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wrappers/python/simtk/openmm/app/gromacstopfile.py
wrappers/python/simtk/openmm/app/gromacstopfile.py
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wrappers/python/simtk/openmm/app/gromacstopfile.py
View file @
6a40448b
...
@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
...
@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for
Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org.
Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-201
5
Stanford University and the Authors.
Portions copyright (c) 2012-201
6
Stanford University and the Authors.
Authors: Peter Eastman
Authors: Peter Eastman
Contributors: Jason Swails
Contributors: Jason Swails
...
@@ -814,7 +814,7 @@ class GromacsTopFile(object):
...
@@ -814,7 +814,7 @@ class GromacsTopFile(object):
map
=
[]
map
=
[]
for
i
in
range
(
mapSize
):
for
i
in
range
(
mapSize
):
for
j
in
range
(
mapSize
):
for
j
in
range
(
mapSize
):
map
.
append
(
float
(
params
[
8
+
mapSize
*
((
j
+
mapSize
/
2
)
%
mapSize
)
+
((
i
+
mapSize
/
2
)
%
mapSize
)]))
map
.
append
(
float
(
params
[
8
+
mapSize
*
((
j
+
mapSize
/
/
2
)
%
mapSize
)
+
((
i
+
mapSize
/
/
2
)
%
mapSize
)]))
map
=
tuple
(
map
)
map
=
tuple
(
map
)
if
map
not
in
mapIndices
:
if
map
not
in
mapIndices
:
mapIndices
[
map
]
=
cmap
.
addMap
(
mapSize
,
map
)
mapIndices
[
map
]
=
cmap
.
addMap
(
mapSize
,
map
)
...
...
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