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tsoc
openmm
Commits
0dd32915
Commit
0dd32915
authored
Feb 27, 2012
by
Peter Eastman
Browse files
Allow boxSize argument to be a list or tuple instead of a Vec3
parent
d2a6f00c
Changes
1
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1 changed file
with
3 additions
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1 deletion
+3
-1
wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
+3
-1
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wrappers/python/simtk/openmm/app/modeller.py
View file @
0dd32915
...
...
@@ -165,7 +165,9 @@ class Modeller(object):
# Pick a unit cell size.
if
boxSize
is
not
None
:
box
=
boxSize
if
is_quantity
(
boxSize
):
boxSize
=
boxSize
.
value_in_unit
(
nanometer
)
box
=
Vec3
(
boxSize
[
0
],
boxSize
[
1
],
boxSize
[
2
])
*
nanometer
elif
padding
is
not
None
:
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
)
...
...
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