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tsoc
openmm
Commits
01a6ddd4
Commit
01a6ddd4
authored
Jan 30, 2016
by
Saurabh Belsare
Browse files
Setting up the getLabFrameDipoleMoments in cuda
parent
07f6ba41
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6 deletions
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-6
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
+6
-6
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plugins/amoeba/platforms/cuda/src/AmoebaCudaKernels.cpp
View file @
01a6ddd4
...
...
@@ -1779,16 +1779,16 @@ void CudaCalcAmoebaMultipoleForceKernel::getLabFramePermanentDipoles(ContextImpl
dipoles
.
resize
(
numParticles
);
const
vector
<
int
>&
order
=
cu
.
getAtomIndex
();
if
(
cu
.
getUseDoublePrecision
())
{
vector
<
double
>
d
;
induced
Dipole
->
download
(
d
);
vector
<
double
>
labDipoleVec
;
labFrame
Dipole
s
->
download
(
labDipoleVec
);
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
)
dipoles
[
order
[
i
]]
=
Vec3
(
d
[
3
*
i
],
d
[
3
*
i
+
1
],
d
[
3
*
i
+
2
]);
dipoles
[
order
[
i
]]
=
Vec3
(
labDipoleVec
[
3
*
i
],
labDipoleVec
[
3
*
i
+
1
],
labDipoleVec
[
3
*
i
+
2
]);
}
else
{
vector
<
float
>
d
;
induced
Dipole
->
download
(
d
);
vector
<
float
>
labDipoleVec
;
labFrame
Dipole
s
->
download
(
labDipoleVec
);
for
(
int
i
=
0
;
i
<
numParticles
;
i
++
)
dipoles
[
order
[
i
]]
=
Vec3
(
d
[
3
*
i
],
d
[
3
*
i
+
1
],
d
[
3
*
i
+
2
]);
dipoles
[
order
[
i
]]
=
Vec3
(
labDipoleVec
[
3
*
i
],
labDipoleVec
[
3
*
i
+
1
],
labDipoleVec
[
3
*
i
+
2
]);
}
}
...
...
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