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tsoc
openmm
Commits
a3af2819
Commit
a3af2819
authored
Jun 21, 2016
by
peastman
Committed by
GitHub
Jun 21, 2016
Browse files
Merge pull request #1519 from peastman/water
Fixed an exception in addSolvent()
parents
4e6e8ba3
e8c3eab0
Changes
1
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1 changed file
with
5 additions
and
2 deletions
+5
-2
wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
+5
-2
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wrappers/python/simtk/openmm/app/modeller.py
View file @
a3af2819
...
@@ -345,6 +345,9 @@ class Modeller(object):
...
@@ -345,6 +345,9 @@ class Modeller(object):
elif
padding
is
not
None
:
elif
padding
is
not
None
:
if
is_quantity
(
padding
):
if
is_quantity
(
padding
):
padding
=
padding
.
value_in_unit
(
nanometer
)
padding
=
padding
.
value_in_unit
(
nanometer
)
if
len
(
self
.
positions
)
==
0
:
maxSize
=
0
else
:
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
))
maxSize
=
maxSize
.
value_in_unit
(
nanometer
)
maxSize
=
maxSize
.
value_in_unit
(
nanometer
)
box
=
(
maxSize
+
2
*
padding
)
*
Vec3
(
1
,
1
,
1
)
box
=
(
maxSize
+
2
*
padding
)
*
Vec3
(
1
,
1
,
1
)
...
...
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