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tsoc
openmm
Commits
20185acc
"rocshmem_dir/vscode:/vscode.git/clone" did not exist on "d91f2eb96f0b57d4f728c62caac88d10f095bfb2"
Commit
20185acc
authored
May 28, 2020
by
peastman
Browse files
Use integration force groups for reporters
parent
7590374b
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wrappers/python/simtk/openmm/app/simulation.py
wrappers/python/simtk/openmm/app/simulation.py
+3
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wrappers/python/simtk/openmm/app/simulation.py
View file @
20185acc
...
@@ -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) 2012-20
15
Stanford University and the Authors.
Portions copyright (c) 2012-20
20
Stanford University and the Authors.
Authors: Peter Eastman
Authors: Peter Eastman
Contributors:
Contributors:
...
@@ -250,7 +250,8 @@ class Simulation(object):
...
@@ -250,7 +250,8 @@ class Simulation(object):
if
next
[
4
]:
if
next
[
4
]:
getEnergy
=
True
getEnergy
=
True
state
=
self
.
context
.
getState
(
getPositions
=
getPositions
,
getVelocities
=
getVelocities
,
getForces
=
getForces
,
state
=
self
.
context
.
getState
(
getPositions
=
getPositions
,
getVelocities
=
getVelocities
,
getForces
=
getForces
,
getEnergy
=
getEnergy
,
getParameters
=
True
,
enforcePeriodicBox
=
periodic
)
getEnergy
=
getEnergy
,
getParameters
=
True
,
enforcePeriodicBox
=
periodic
,
groups
=
self
.
context
.
getIntegrator
().
getIntegrationForceGroups
())
for
reporter
,
next
in
reports
:
for
reporter
,
next
in
reports
:
reporter
.
report
(
self
,
state
)
reporter
.
report
(
self
,
state
)
...
...
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