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tsoc
openmm
Commits
527cc498
Commit
527cc498
authored
Jun 12, 2013
by
Lee-Ping
Browse files
Compiles
parent
93e81862
Changes
4
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4 changed files
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4 additions
and
1 deletion
+4
-1
openmmapi/src/MonteCarloBarostatImpl.cpp
openmmapi/src/MonteCarloBarostatImpl.cpp
+1
-1
platforms/cuda/tests/TestCudaMonteCarloBarostat.cpp
platforms/cuda/tests/TestCudaMonteCarloBarostat.cpp
+1
-0
platforms/opencl/tests/TestOpenCLMonteCarloBarostat.cpp
platforms/opencl/tests/TestOpenCLMonteCarloBarostat.cpp
+1
-0
platforms/reference/tests/TestReferenceMonteCarloBarostat.cpp
...forms/reference/tests/TestReferenceMonteCarloBarostat.cpp
+1
-0
No files found.
openmmapi/src/MonteCarloBarostatImpl.cpp
View file @
527cc498
...
@@ -77,7 +77,7 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) {
...
@@ -77,7 +77,7 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) {
double
deltaVolume
=
volumeScale
*
2
*
(
genrand_real2
(
random
)
-
0.5
);
double
deltaVolume
=
volumeScale
*
2
*
(
genrand_real2
(
random
)
-
0.5
);
double
newVolume
=
volume
+
deltaVolume
;
double
newVolume
=
volume
+
deltaVolume
;
double
lengthScale
=
std
::
pow
(
newVolume
/
volume
,
1.0
/
3.0
);
double
lengthScale
=
std
::
pow
(
newVolume
/
volume
,
1.0
/
3.0
);
kernel
.
getAs
<
ApplyMonteCarloBarostatKernel
>
().
scaleCoordinates
(
context
,
lengthScale
);
kernel
.
getAs
<
ApplyMonteCarloBarostatKernel
>
().
scaleCoordinates
(
context
,
lengthScale
,
lengthScale
,
lengthScale
);
context
.
getOwner
().
setPeriodicBoxVectors
(
box
[
0
]
*
lengthScale
,
box
[
1
]
*
lengthScale
,
box
[
2
]
*
lengthScale
);
context
.
getOwner
().
setPeriodicBoxVectors
(
box
[
0
]
*
lengthScale
,
box
[
1
]
*
lengthScale
,
box
[
2
]
*
lengthScale
);
// Compute the energy of the modified system.
// Compute the energy of the modified system.
...
...
platforms/cuda/tests/TestCudaMonteCarloBarostat.cpp
View file @
527cc498
...
@@ -35,6 +35,7 @@
...
@@ -35,6 +35,7 @@
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/Context.h"
#include "openmm/Context.h"
#include "CudaPlatform.h"
#include "CudaPlatform.h"
#include "openmm/NonbondedForce.h"
#include "openmm/NonbondedForce.h"
...
...
platforms/opencl/tests/TestOpenCLMonteCarloBarostat.cpp
View file @
527cc498
...
@@ -35,6 +35,7 @@
...
@@ -35,6 +35,7 @@
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/Context.h"
#include "openmm/Context.h"
#include "OpenCLPlatform.h"
#include "OpenCLPlatform.h"
#include "openmm/NonbondedForce.h"
#include "openmm/NonbondedForce.h"
...
...
platforms/reference/tests/TestReferenceMonteCarloBarostat.cpp
View file @
527cc498
...
@@ -35,6 +35,7 @@
...
@@ -35,6 +35,7 @@
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/MonteCarloAnisotropicBarostat.h"
#include "openmm/Context.h"
#include "openmm/Context.h"
#include "ReferencePlatform.h"
#include "ReferencePlatform.h"
#include "openmm/NonbondedForce.h"
#include "openmm/NonbondedForce.h"
...
...
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