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tsoc
openmm
Commits
dfdffc7e
"csrc/vscode:/vscode.git/clone" did not exist on "fc48a467a7859616bf66607117cae93d5a4803f4"
Commit
dfdffc7e
authored
Jun 19, 2012
by
Peter Eastman
Browse files
Fixed exception in Modeller.addSolvent()
parent
bf1f6f32
Changes
1
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wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
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wrappers/python/simtk/openmm/app/modeller.py
View file @
dfdffc7e
...
@@ -271,7 +271,7 @@ class Modeller(object):
...
@@ -271,7 +271,7 @@ class Modeller(object):
maxSize
=
max
(
max
((
pos
[
i
]
for
pos
in
self
.
positions
))
-
min
((
pos
[
i
]
for
pos
in
self
.
positions
))
for
i
in
range
(
3
))
maxSize
=
max
(
max
((
pos
[
i
]
for
pos
in
self
.
positions
))
-
min
((
pos
[
i
]
for
pos
in
self
.
positions
))
for
i
in
range
(
3
))
box
=
(
maxSize
+
2
*
padding
)
*
Vec3
(
1
,
1
,
1
)
box
=
(
maxSize
+
2
*
padding
)
*
Vec3
(
1
,
1
,
1
)
else
:
else
:
box
=
topology
.
getUnitCellDimensions
()
box
=
self
.
topology
.
getUnitCellDimensions
()
if
box
is
None
:
if
box
is
None
:
raise
ValueError
(
'Neither the box size nor padding was specified, and the Topology does not define unit cell dimensions'
)
raise
ValueError
(
'Neither the box size nor padding was specified, and the Topology does not define unit cell dimensions'
)
box
=
box
.
value_in_unit
(
nanometer
)
box
=
box
.
value_in_unit
(
nanometer
)
...
...
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