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tsoc
openmm
Commits
cafd3d74
Commit
cafd3d74
authored
May 07, 2014
by
peastman
Browse files
Fixed a bug in a test case
parent
f1991b3c
Changes
3
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3 changed files
with
6 additions
and
3 deletions
+6
-3
platforms/cuda/tests/TestCudaLocalEnergyMinimizer.cpp
platforms/cuda/tests/TestCudaLocalEnergyMinimizer.cpp
+2
-1
platforms/opencl/tests/TestOpenCLLocalEnergyMinimizer.cpp
platforms/opencl/tests/TestOpenCLLocalEnergyMinimizer.cpp
+2
-1
platforms/reference/tests/TestReferenceLocalEnergyMinimizer.cpp
...rms/reference/tests/TestReferenceLocalEnergyMinimizer.cpp
+2
-1
No files found.
platforms/cuda/tests/TestCudaLocalEnergyMinimizer.cpp
View file @
cafd3d74
...
...
@@ -7,7 +7,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010-201
2
Stanford University and the Authors. *
* Portions copyright (c) 2010-201
4
Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
...
...
@@ -170,6 +170,7 @@ void testVirtualSites() {
VerletIntegrator
integrator
(
0.01
);
Context
context
(
system
,
integrator
,
platform
);
context
.
setPositions
(
positions
);
context
.
applyConstraints
(
1e-5
);
State
initialState
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
);
LocalEnergyMinimizer
::
minimize
(
context
,
tolerance
);
State
finalState
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
|
State
::
Positions
);
...
...
platforms/opencl/tests/TestOpenCLLocalEnergyMinimizer.cpp
View file @
cafd3d74
...
...
@@ -7,7 +7,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010 Stanford University and the Authors.
*
* Portions copyright (c) 2010
-2014
Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
...
...
@@ -170,6 +170,7 @@ void testVirtualSites() {
VerletIntegrator
integrator
(
0.01
);
Context
context
(
system
,
integrator
,
platform
);
context
.
setPositions
(
positions
);
context
.
applyConstraints
(
1e-5
);
State
initialState
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
);
LocalEnergyMinimizer
::
minimize
(
context
,
tolerance
);
State
finalState
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
|
State
::
Positions
);
...
...
platforms/reference/tests/TestReferenceLocalEnergyMinimizer.cpp
View file @
cafd3d74
...
...
@@ -7,7 +7,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2010 Stanford University and the Authors.
*
* Portions copyright (c) 2010
-2014
Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
...
...
@@ -171,6 +171,7 @@ void testVirtualSites() {
VerletIntegrator
integrator
(
0.01
);
Context
context
(
system
,
integrator
,
platform
);
context
.
setPositions
(
positions
);
context
.
applyConstraints
(
1e-5
);
State
initialState
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
);
LocalEnergyMinimizer
::
minimize
(
context
,
tolerance
);
State
finalState
=
context
.
getState
(
State
::
Forces
|
State
::
Energy
|
State
::
Positions
);
...
...
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