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tsoc
openmm
Commits
e1a1a3a9
Commit
e1a1a3a9
authored
May 21, 2010
by
Mark Friedrichs
Browse files
Fix to inadvertent checkin
parent
ad2aebce
Changes
7
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7 changed files
with
12 additions
and
17 deletions
+12
-17
platforms/cuda/CMakeLists.txt
platforms/cuda/CMakeLists.txt
+1
-1
platforms/cuda/include/CudaKernelFactory.h
platforms/cuda/include/CudaKernelFactory.h
+1
-2
platforms/cuda/include/CudaPlatform.h
platforms/cuda/include/CudaPlatform.h
+1
-1
platforms/cuda/sharedTarget/CMakeLists.txt
platforms/cuda/sharedTarget/CMakeLists.txt
+0
-1
platforms/cuda/src/CudaKernelFactory.cpp
platforms/cuda/src/CudaKernelFactory.cpp
+1
-1
platforms/cuda/src/CudaKernels.cpp
platforms/cuda/src/CudaKernels.cpp
+0
-2
platforms/reference/src/SimTKUtilities/SimTKOpenMMRealType.h
platforms/reference/src/SimTKUtilities/SimTKOpenMMRealType.h
+8
-9
No files found.
platforms/cuda/CMakeLists.txt
View file @
e1a1a3a9
...
...
@@ -131,4 +131,4 @@ INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
# SET(FINDCUDA_DIR ${CMAKE_CURRENT_SOURCE_DIR}/cuda-cmake)
SUBDIRS
(
sharedTarget
staticTarget
)
SUBDIRS
(
sharedTarget
)
platforms/cuda/include/CudaKernelFactory.h
View file @
e1a1a3a9
...
...
@@ -28,7 +28,6 @@
* -------------------------------------------------------------------------- */
#include "openmm/KernelFactory.h"
#include "windowsExportCuda.h"
namespace
OpenMM
{
...
...
@@ -38,7 +37,7 @@ namespace OpenMM {
class
CudaKernelFactory
:
public
KernelFactory
{
public:
OPENMMCUDA_EXPORT
KernelImpl
*
createKernelImpl
(
std
::
string
name
,
const
Platform
&
platform
,
ContextImpl
&
context
)
const
;
KernelImpl
*
createKernelImpl
(
std
::
string
name
,
const
Platform
&
platform
,
ContextImpl
&
context
)
const
;
};
}
// namespace OpenMM
...
...
platforms/cuda/include/CudaPlatform.h
View file @
e1a1a3a9
...
...
@@ -72,7 +72,7 @@ public:
class
CudaPlatform
::
PlatformData
{
public:
OPENMMCUDA_EXPORT
PlatformData
(
_gpuContext
*
gpu
);
PlatformData
(
_gpuContext
*
gpu
);
_gpuContext
*
gpu
;
bool
removeCM
;
bool
hasBonds
,
hasAngles
,
hasPeriodicTorsions
,
hasRB
,
hasNonbonded
,
hasCustomNonbonded
;
...
...
platforms/cuda/sharedTarget/CMakeLists.txt
View file @
e1a1a3a9
...
...
@@ -3,7 +3,6 @@
#
# INCLUDE(${FINDCUDA_DIR}/FindCuda.cmake)
INCLUDE_DIRECTORIES
(
${
CUDA_INCLUDE
}
)
SET
(
CUDA_NVCC_FLAGS
"
${
CUDA_NVCC_FLAGS
}
-Xcompiler -DOPENMMCUDA_BUILDING_SHARED_LIBRARY"
)
LINK_DIRECTORIES
(
${
CUDA_TARGET_LINK
}
)
FOREACH
(
subdir
${
OPENMM_SOURCE_SUBDIRS
}
)
FILE
(
GLOB src_files
${
CMAKE_SOURCE_DIR
}
/platforms/cuda/
${
subdir
}
/src/*.cu
${
CMAKE_SOURCE_DIR
}
/platforms/cuda/
${
subdir
}
/src/*/*.cu
)
...
...
platforms/cuda/src/CudaKernelFactory.cpp
View file @
e1a1a3a9
...
...
@@ -31,7 +31,7 @@
using
namespace
OpenMM
;
OPENMMCUDA_EXPORT
KernelImpl
*
CudaKernelFactory
::
createKernelImpl
(
std
::
string
name
,
const
Platform
&
platform
,
ContextImpl
&
context
)
const
{
KernelImpl
*
CudaKernelFactory
::
createKernelImpl
(
std
::
string
name
,
const
Platform
&
platform
,
ContextImpl
&
context
)
const
{
CudaPlatform
::
PlatformData
&
data
=
*
static_cast
<
CudaPlatform
::
PlatformData
*>
(
context
.
getPlatformData
());
if
(
name
==
CalcForcesAndEnergyKernel
::
Name
())
return
new
CudaCalcForcesAndEnergyKernel
(
name
,
platform
,
data
);
...
...
platforms/cuda/src/CudaKernels.cpp
View file @
e1a1a3a9
...
...
@@ -767,10 +767,8 @@ void OPENMMCUDA_EXPORT OpenMM::cudaOpenMMInitializeIntegration(const System& sys
if
(
!
data
.
hasNonbonded
)
{
gpuSetCoulombParameters
(
gpu
,
(
float
)
ONE_4PI_EPS0
,
vector
<
int
>
(),
vector
<
float
>
(),
vector
<
float
>
(),
vector
<
float
>
(),
vector
<
char
>
(),
vector
<
vector
<
int
>
>
(),
NO_CUTOFF
);
gpuSetLJ14Parameters
(
gpu
,
(
float
)
ONE_4PI_EPS0
,
1.0
f
,
vector
<
int
>
(),
vector
<
int
>
(),
vector
<
float
>
(),
vector
<
float
>
(),
vector
<
float
>
(),
vector
<
float
>
());
/*
if
(
gpu
->
bIncludeGBSA
||
gpu
->
bIncludeGBVI
)
throw
OpenMMException
(
"CudaPlatform requires GBSAOBCForce and GBVIForce to be used with a NonbondedForce"
);
*/
}
// Set masses.
...
...
platforms/reference/src/SimTKUtilities/SimTKOpenMMRealType.h
View file @
e1a1a3a9
...
...
@@ -23,20 +23,20 @@
*/
#ifndef __Real
OpenMMOpenMM
SimTk_H_
#define __Real
OpenMMOpenMM
SimTk_H__
#ifndef __RealSimTk_H_
#define __RealSimTk_H__
#include <math.h>
// Set RealOpenMM
OpenMMOpenMM
Type to 2 for double precision, 1 for float
// Set RealOpenMMType to 2 for double precision, 1 for float
#ifndef RealOpenMM
OpenMMOpenMM
Type
#define RealOpenMM
OpenMMOpenMM
Type 2
#ifndef RealOpenMMType
#define RealOpenMMType 2
#endif
#if RealOpenMM
OpenMMOpenMM
Type == 1
#if RealOpenMMType == 1
#define RealOpenMM
OpenMMOpenMM
float
#define RealOpenMM float
#define SQRT sqrtf
#define POW powf
#define SIN sinf
...
...
@@ -67,7 +67,6 @@
#else
#define RealOpenMM double
#define Real double
#define SQRT sqrt
#define POW pow
#define SIN sin
...
...
@@ -144,4 +143,4 @@
#define ENM2DEBYE 48.0321
/* Convert electron nm to debye */
#define DEBYE2ENM 0.02081941
#endif // __Real
OpenMMOpenMM
SimTk_H__
#endif // __RealSimTk_H__
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