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tsoc
openmm
Commits
45cbddce
Commit
45cbddce
authored
Nov 12, 2009
by
Mark Friedrichs
Browse files
gpuSetObcSoftcoreParameters was not returning GpuObcGbsaSoftcore reference
parent
1e52c490
Changes
3
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3 changed files
with
8 additions
and
4 deletions
+8
-4
plugins/freeEnergy/platforms/cuda/src/CudaFreeEnergyKernels.cpp
...s/freeEnergy/platforms/cuda/src/CudaFreeEnergyKernels.cpp
+1
-0
plugins/freeEnergy/platforms/cuda/src/kernels/GpuObcGbsaSoftcore.cpp
...eEnergy/platforms/cuda/src/kernels/GpuObcGbsaSoftcore.cpp
+1
-1
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateObcGbsaSoftcoreBornSum.cu
...orms/cuda/src/kernels/kCalculateObcGbsaSoftcoreBornSum.cu
+6
-3
No files found.
plugins/freeEnergy/platforms/cuda/src/CudaFreeEnergyKernels.cpp
View file @
45cbddce
...
...
@@ -527,6 +527,7 @@ void CudaFreeEnergyCalcGBSAOBCSoftcoreForceKernel::executeForces(ContextImpl& co
// ---------------------------------------------------------------------------------------
_gpuContext
*
gpu
=
data
.
gpu
;
int
debug
=
1
;
static
int
call
=
0
;
...
...
plugins/freeEnergy/platforms/cuda/src/kernels/GpuObcGbsaSoftcore.cpp
View file @
45cbddce
...
...
@@ -40,7 +40,7 @@ GpuObcGbsaSoftcore::~GpuObcGbsaSoftcore( ){
// initialize NonPolarScalingFactors array
int
GpuObcGbsaSoftcore
::
initializeNonPolarScalingFactors
(
unsigned
int
numberOfParticles
){
_psNonPolarScalingFactors
=
new
CUDAStream
<
float
>
(
numberOfParticles
,
1
,
"ObcSoftcoreNonPolarScaling
Factors
"
);
_psNonPolarScalingFactors
=
new
CUDAStream
<
float
>
(
numberOfParticles
,
1
,
"ObcSoftcoreNonPolarScaling"
);
for
(
unsigned
int
ii
=
0
;
ii
<
numberOfParticles
;
ii
++
){
(
*
_psNonPolarScalingFactors
)[
ii
]
=
1.0
f
;
}
...
...
plugins/freeEnergy/platforms/cuda/src/kernels/kCalculateObcGbsaSoftcoreBornSum.cu
View file @
45cbddce
...
...
@@ -244,9 +244,9 @@ void kReduceObcGbsaBornSum(gpuContext gpu)
*/
extern
"C"
void
gpuSetObcSoftcoreParameters
(
gpuContext
gpu
,
float
innerDielectric
,
float
solventDielectric
,
float
nonPolarPrefactor
,
const
std
::
vector
<
float
>&
radius
,
const
std
::
vector
<
float
>&
scale
,
const
std
::
vector
<
float
>&
charge
,
const
std
::
vector
<
float
>&
nonPolarScalingFactors
)
GpuObcGbsaSoftcore
*
gpuSetObcSoftcoreParameters
(
gpuContext
gpu
,
float
innerDielectric
,
float
solventDielectric
,
float
nonPolarPrefactor
,
const
std
::
vector
<
float
>&
radius
,
const
std
::
vector
<
float
>&
scale
,
const
std
::
vector
<
float
>&
charge
,
const
std
::
vector
<
float
>&
nonPolarScalingFactors
)
{
// ---------------------------------------------------------------------------------------
...
...
@@ -264,6 +264,7 @@ void gpuSetObcSoftcoreParameters(gpuContext gpu, float innerDielectric, float so
// gpu->bIncludeGBSA = true;
GpuObcGbsaSoftcore
*
gpuObcGbsaSoftcore
=
new
GpuObcGbsaSoftcore
();
gpuObcGbsaSoftcore
->
initializeNonPolarScalingFactors
(
gpu
->
sim
.
paddedNumberOfAtoms
);
gpu
->
sim
.
surfaceAreaFactor
=
-
6.0
f
*
PI
*
4.0
f
*
nonPolarPrefactor
*
1000.0
f
*
0.4184
f
;
for
(
unsigned
int
i
=
0
;
i
<
atoms
;
i
++
)
{
...
...
@@ -301,6 +302,8 @@ void gpuSetObcSoftcoreParameters(gpuContext gpu, float innerDielectric, float so
gpu
->
psPosq4
->
Upload
();
gpu
->
sim
.
preFactor
=
2.0
f
*
electricConstant
*
((
1.0
f
/
innerDielectric
)
-
(
1.0
f
/
solventDielectric
))
*
gpu
->
sim
.
forceConversionFactor
;
return
gpuObcGbsaSoftcore
;
}
void
kCalculateObcGbsaSoftcoreBornSum
(
gpuContext
gpu
)
...
...
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