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tsoc
openmm
Commits
b920a178
Commit
b920a178
authored
Nov 19, 2008
by
Peter Eastman
Browse files
Modified Cuda and reference platforms to recalculate Born radii every step
parent
806232c3
Changes
2
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2 changed files
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2 additions
and
1 deletion
+2
-1
platforms/cuda/src/CudaKernels.cpp
platforms/cuda/src/CudaKernels.cpp
+1
-0
platforms/reference/src/ReferenceKernels.cpp
platforms/reference/src/ReferenceKernels.cpp
+1
-1
No files found.
platforms/cuda/src/CudaKernels.cpp
View file @
b920a178
...
...
@@ -48,6 +48,7 @@ using namespace std;
static
void
calcForces
(
OpenMMContextImpl
&
context
,
CudaPlatform
::
PlatformData
&
data
)
{
_gpuContext
*
gpu
=
data
.
gpu
;
if
(
data
.
useOBC
)
{
gpu
->
bRecalculateBornRadii
=
true
;
kCalculateCDLJObcGbsaForces1
(
gpu
);
kReduceObcGbsaBornForces
(
gpu
);
kCalculateObcGbsaForces2
(
gpu
);
...
...
platforms/reference/src/ReferenceKernels.cpp
View file @
b920a178
...
...
@@ -418,7 +418,7 @@ void ReferenceCalcGBSAOBCForceKernel::initialize(const System& system, const GBS
void
ReferenceCalcGBSAOBCForceKernel
::
executeForces
(
OpenMMContextImpl
&
context
)
{
RealOpenMM
**
posData
=
const_cast
<
RealOpenMM
**>
(((
ReferenceFloatStreamImpl
&
)
context
.
getPositions
().
getImpl
()).
getData
());
// Reference code needs to be made const correct
RealOpenMM
**
forceData
=
((
ReferenceFloatStreamImpl
&
)
context
.
getForces
().
getImpl
()).
getData
();
obc
->
computeImplicitSolventForces
(
posData
,
&
charges
[
0
],
forceData
,
0
);
obc
->
computeImplicitSolventForces
(
posData
,
&
charges
[
0
],
forceData
,
1
);
}
double
ReferenceCalcGBSAOBCForceKernel
::
executeEnergy
(
OpenMMContextImpl
&
context
)
{
...
...
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