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tsoc
openmm
Commits
0a930401
Commit
0a930401
authored
Aug 20, 2009
by
Mark Friedrichs
Browse files
Mods required for Windows
parent
8f0e6d3c
Changes
1
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1 changed file
with
13 additions
and
8 deletions
+13
-8
platforms/cuda/tests/TstCudaUsingParameterFile.cpp
platforms/cuda/tests/TstCudaUsingParameterFile.cpp
+13
-8
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platforms/cuda/tests/TstCudaUsingParameterFile.cpp
View file @
0a930401
...
@@ -32,7 +32,6 @@
...
@@ -32,7 +32,6 @@
*
*
*/
*/
#include <vector>
#include "../../../tests/AssertionUtilities.h"
#include "../../../tests/AssertionUtilities.h"
#include "CudaPlatform.h"
#include "CudaPlatform.h"
...
@@ -61,6 +60,10 @@
...
@@ -61,6 +60,10 @@
#include "openmm/BrownianIntegrator.h"
#include "openmm/BrownianIntegrator.h"
#include "../src/sfmt/SFMT.h"
#include "../src/sfmt/SFMT.h"
#include <ctime>
#include <vector>
#include <cfloat>
// force enums
// force enums
#define MAX_PRINT 5
#define MAX_PRINT 5
...
@@ -2262,7 +2265,7 @@ static int checkEnergyForceConsistent( Context& context, double delta, double to
...
@@ -2262,7 +2265,7 @@ static int checkEnergyForceConsistent( Context& context, double delta, double to
double
step
=
delta
/
forceNorm
;
double
step
=
delta
/
forceNorm
;
std
::
vector
<
Vec3
>
perturbedPositions
;
std
::
vector
<
Vec3
>
perturbedPositions
;
perturbedPositions
.
resize
(
forces
.
size
()
);
perturbedPositions
.
resize
(
forces
.
size
()
);
for
(
int
ii
=
0
;
ii
<
forces
.
size
();
ii
++
){
for
(
unsigned
int
ii
=
0
;
ii
<
forces
.
size
();
ii
++
){
perturbedPositions
[
ii
]
=
Vec3
(
coordinates
[
ii
][
0
]
-
step
*
forces
[
ii
][
0
],
coordinates
[
ii
][
1
]
-
step
*
forces
[
ii
][
1
],
coordinates
[
ii
][
2
]
-
step
*
forces
[
ii
][
2
]
);
perturbedPositions
[
ii
]
=
Vec3
(
coordinates
[
ii
][
0
]
-
step
*
forces
[
ii
][
0
],
coordinates
[
ii
][
1
]
-
step
*
forces
[
ii
][
1
],
coordinates
[
ii
][
2
]
-
step
*
forces
[
ii
][
2
]
);
}
}
...
@@ -2339,7 +2342,8 @@ Integrator* _getIntegrator( std::string& integratorName, double timeStep,
...
@@ -2339,7 +2342,8 @@ Integrator* _getIntegrator( std::string& integratorName, double timeStep,
integrator
=
new
LangevinIntegrator
(
temperature
,
friction
,
timeStep
);
integrator
=
new
LangevinIntegrator
(
temperature
,
friction
,
timeStep
);
LangevinIntegrator
*
langevinIntegrator
=
dynamic_cast
<
LangevinIntegrator
*>
(
integrator
);
LangevinIntegrator
*
langevinIntegrator
=
dynamic_cast
<
LangevinIntegrator
*>
(
integrator
);
if
(
randomNumberSeed
<=
0
){
if
(
randomNumberSeed
<=
0
){
langevinIntegrator
->
setRandomNumberSeed
(
time
(
NULL
));
time_t
zero
=
time
(
NULL
);
langevinIntegrator
->
setRandomNumberSeed
(
static_cast
<
int
>
(
zero
));
}
else
{
}
else
{
langevinIntegrator
->
setRandomNumberSeed
(
randomNumberSeed
);
langevinIntegrator
->
setRandomNumberSeed
(
randomNumberSeed
);
}
}
...
@@ -2347,7 +2351,8 @@ Integrator* _getIntegrator( std::string& integratorName, double timeStep,
...
@@ -2347,7 +2351,8 @@ Integrator* _getIntegrator( std::string& integratorName, double timeStep,
integrator
=
new
VariableLangevinIntegrator
(
temperature
,
friction
,
errorTolerance
);
integrator
=
new
VariableLangevinIntegrator
(
temperature
,
friction
,
errorTolerance
);
VariableLangevinIntegrator
*
langevinIntegrator
=
dynamic_cast
<
VariableLangevinIntegrator
*>
(
integrator
);
VariableLangevinIntegrator
*
langevinIntegrator
=
dynamic_cast
<
VariableLangevinIntegrator
*>
(
integrator
);
if
(
randomNumberSeed
<=
0
){
if
(
randomNumberSeed
<=
0
){
langevinIntegrator
->
setRandomNumberSeed
(
time
(
NULL
));
time_t
zero
=
time
(
NULL
);
langevinIntegrator
->
setRandomNumberSeed
(
static_cast
<
int
>
(
zero
));
}
else
{
}
else
{
langevinIntegrator
->
setRandomNumberSeed
(
randomNumberSeed
);
langevinIntegrator
->
setRandomNumberSeed
(
randomNumberSeed
);
}
}
...
@@ -3500,18 +3505,18 @@ void testEnergyForcesConsistent( std::string parameterFileName, int forceFlag, d
...
@@ -3500,18 +3505,18 @@ void testEnergyForcesConsistent( std::string parameterFileName, int forceFlag, d
#endif
#endif
if
(
log
){
if
(
log
){
(
void
)
fprintf
(
log
,
"%s Testing
reference
platform
\n
"
,
methodName
.
c_str
()
);
(
void
)
fprintf
(
log
,
"%s Testing
cuda
platform
\n
"
,
methodName
.
c_str
()
);
(
void
)
fflush
(
log
);
(
void
)
fflush
(
log
);
}
}
checkEnergyForceConsistent
(
*
reference
OpenMMContext
,
delta
,
tolerance
,
log
);
checkEnergyForceConsistent
(
*
cuda
OpenMMContext
,
delta
,
tolerance
,
log
);
if
(
log
){
if
(
log
){
(
void
)
fprintf
(
log
,
"%s Testing
cuda
platform
\n
"
,
methodName
.
c_str
()
);
(
void
)
fprintf
(
log
,
"%s Testing
reference
platform
\n
"
,
methodName
.
c_str
()
);
(
void
)
fflush
(
log
);
(
void
)
fflush
(
log
);
}
}
checkEnergyForceConsistent
(
*
cuda
OpenMMContext
,
delta
,
tolerance
,
log
);
checkEnergyForceConsistent
(
*
reference
OpenMMContext
,
delta
,
tolerance
,
log
);
}
}
void
testEnergyConservation
(
std
::
string
parameterFileName
,
int
forceFlag
,
int
totalSimulationSteps
,
FILE
*
inputLog
){
void
testEnergyConservation
(
std
::
string
parameterFileName
,
int
forceFlag
,
int
totalSimulationSteps
,
FILE
*
inputLog
){
...
...
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