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tsoc
openmm
Commits
6d9bef03
Commit
6d9bef03
authored
Apr 05, 2018
by
peastman
Browse files
Fixed error in determining protein size when building membrane
parent
424c06e4
Changes
1
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3 deletions
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-3
wrappers/python/simtk/openmm/app/modeller.py
wrappers/python/simtk/openmm/app/modeller.py
+3
-3
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wrappers/python/simtk/openmm/app/modeller.py
View file @
6d9bef03
...
@@ -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
7
Stanford University and the Authors.
Portions copyright (c) 2012-201
8
Stanford University and the Authors.
Authors: Peter Eastman
Authors: Peter Eastman
Contributors:
Contributors:
...
@@ -1192,8 +1192,8 @@ class Modeller(object):
...
@@ -1192,8 +1192,8 @@ class Modeller(object):
# Figure out how many copies of the membrane patch we need in each direction.
# Figure out how many copies of the membrane patch we need in each direction.
proteinPos
=
self
.
positions
.
value_in_unit
(
nanometer
)
proteinPos
=
self
.
positions
.
value_in_unit
(
nanometer
)
proteinMinPos
=
min
(
proteinPos
)
proteinMinPos
=
Vec3
(
*
[
min
((
p
[
i
]
for
p
in
proteinPos
))
for
i
in
range
(
3
)]
)
proteinMaxPos
=
max
(
proteinPos
)
proteinMaxPos
=
Vec3
(
*
[
max
((
p
[
i
]
for
p
in
proteinPos
))
for
i
in
range
(
3
)]
)
proteinSize
=
proteinMaxPos
-
proteinMinPos
proteinSize
=
proteinMaxPos
-
proteinMinPos
proteinCenterPos
=
(
proteinMinPos
+
proteinMaxPos
)
/
2
proteinCenterPos
=
(
proteinMinPos
+
proteinMaxPos
)
/
2
proteinCenterPos
=
Vec3
(
proteinCenterPos
[
0
],
proteinCenterPos
[
1
],
membraneCenterZ
)
proteinCenterPos
=
Vec3
(
proteinCenterPos
[
0
],
proteinCenterPos
[
1
],
membraneCenterZ
)
...
...
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