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tsoc
openmm
Commits
d965d23d
Commit
d965d23d
authored
Jul 27, 2010
by
Mark Friedrichs
Browse files
Fixed bug w/ Torsions
Added export for Windows Format change to accomadate Windows
parent
3f434415
Changes
4
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4 changed files
with
100 additions
and
81 deletions
+100
-81
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernelFactory.cpp
...ins/amoeba/platforms/cuda/src/AmoebaCudaKernelFactory.cpp
+3
-18
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
+1
-2
plugins/amoeba/platforms/cuda/tests/AmoebaTinkerParameterFile.cpp
...amoeba/platforms/cuda/tests/AmoebaTinkerParameterFile.cpp
+82
-59
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaForceFromParameterFile.cpp
...forms/cuda/tests/TestCudaAmoebaForceFromParameterFile.cpp
+14
-2
No files found.
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernelFactory.cpp
View file @
d965d23d
...
...
@@ -33,26 +33,11 @@
using
namespace
OpenMM
;
/*
#if defined(OPENMM_BUILDING_SHARED_LIBRARY)
#if defined(WIN32)
#include <windows.h>
extern "C" void initOpenMMCudaAmoebaPlugin();
BOOL WINAPI DllMain(HANDLE hModule, DWORD ul_reason_for_call, LPVOID lpReserved) {
if (ul_reason_for_call == DLL_PROCESS_ATTACH)
initOpenMMCudaAmoebaPlugin();
return TRUE;
}
#else
extern "C" void __attribute__((constructor)) initOpenMMCudaAmoebaPlugin();
#endif
#endif
*/
extern
"C"
void
registerKernelFactories
()
{
extern
"C"
void
OPENMMCUDA_EXPORT
registerKernelFactories
()
{
//fprintf( stderr,"In registerKernelFactories AmoebaCudaKernelFactory\n" ); fflush( stderr );
for
(
int
ii
=
0
;
ii
<
Platform
::
getNumPlatforms
();
ii
++
){
Platform
&
platform
=
Platform
::
getPlatform
(
ii
);
if
(
platform
.
getName
()
.
compare
(
"Cuda"
)
==
0
){
if
(
platform
.
getName
()
==
"Cuda"
){
AmoebaCudaKernelFactory
*
factory
=
new
AmoebaCudaKernelFactory
();
platform
.
registerKernelFactory
(
CalcAmoebaHarmonicBondForceKernel
::
Name
(),
factory
);
platform
.
registerKernelFactory
(
CalcAmoebaHarmonicAngleForceKernel
::
Name
(),
factory
);
...
...
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @
d965d23d
...
...
@@ -213,7 +213,6 @@ void CudaCalcAmoebaTorsionForceKernel::initialize(const System& system, const Am
data
.
setAmoebaLocalForcesKernel
(
this
);
numTorsions
=
force
.
getNumTorsions
();
std
::
vector
<
int
>
particle1
(
numTorsions
);
std
::
vector
<
int
>
particle2
(
numTorsions
);
std
::
vector
<
int
>
particle3
(
numTorsions
);
...
...
@@ -234,7 +233,7 @@ void CudaCalcAmoebaTorsionForceKernel::initialize(const System& system, const Am
std
::
vector
<
float
>
torsionParameters3F
(
3
);
force
.
getTorsionParameters
(
i
,
particle1
[
i
],
particle2
[
i
],
particle3
[
i
],
particle4
[
i
],
torsionParameter1
,
torsionParameter2
,
torsionParameter3
);
for
(
unsigned
int
jj
=
0
;
jj
<
3
;
jj
++
)
{
for
(
unsigned
int
jj
=
0
;
jj
<
torsionParameter1
.
size
()
;
jj
++
)
{
torsionParameters1F
[
jj
]
=
static_cast
<
float
>
(
torsionParameter1
[
jj
]);
torsionParameters2F
[
jj
]
=
static_cast
<
float
>
(
torsionParameter2
[
jj
]);
torsionParameters3F
[
jj
]
=
static_cast
<
float
>
(
torsionParameter3
[
jj
]);
...
...
plugins/amoeba/platforms/cuda/tests/AmoebaTinkerParameterFile.cpp
View file @
d965d23d
This diff is collapsed.
Click to expand it.
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaForceFromParameterFile.cpp
View file @
d965d23d
...
...
@@ -45,8 +45,20 @@ int main( int numberOfArguments, char* argv[] ) {
try
{
std
::
cout
<<
"Running test..."
<<
std
::
endl
;
std
::
string
openmmPluginDirectory
=
"/home/friedrim/src/openmm/trunk/OpenMM/bin"
;
Platform
::
loadPluginsFromDirectory
(
openmmPluginDirectory
);
/*
//std::string openmmPluginDirectory = "/cygdrive/c/cygwin/home/friedrim/src/openmm/trunk/OpenMM/bin/release";
std::vector<std::string> pluginDirectories;
pluginDirectories.push_back( "C:\\cygwin\\home\\friedrim\\src\\openmm\\trunk\\OpenMM\\bin\\Release" );
//pluginDirectories.push_back( "C:\\cygwin\\home\\friedrim\\src\\openmm\\trunk\\OpenMM\\bin" );
//pluginDirectories.push_back( "/cygdrive/c/cygwin/home/friedrim/src/openmm/trunk/OpenMM/bin/Release" );
//pluginDirectories.push_back( "/cygdrive/c/cygwin/home/friedrim/src/openmm/trunk/OpenMM/bin" );
for( unsigned int ii = 0; ii < pluginDirectories.size(); ii++ ){
std::string openmmPluginDirectory = pluginDirectories[ii];
std::cout << "Plugin directory: " << openmmPluginDirectory << std::endl;
Platform::loadPluginsFromDirectory( openmmPluginDirectory );
}
*/
Platform
::
loadPluginsFromDirectory
(
getDefaultPluginsDirectory
()
);
if
(
numberOfArguments
>
1
){
MapStringString
argumentMap
;
...
...
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