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tsoc
openmm
Commits
f38f956d
"platforms/cuda/vscode:/vscode.git/clone" did not exist on "f454559761e7781bff8ad3624547fbcbfaffd4e2"
Commit
f38f956d
authored
Jan 12, 2010
by
Mark Friedrichs
Browse files
Fix for calculation of RB angle
parent
172d41e5
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1
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2 additions
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7 deletions
+2
-7
platforms/cuda/src/kernels/kCalculateLocalForces.cu
platforms/cuda/src/kernels/kCalculateLocalForces.cu
+2
-7
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platforms/cuda/src/kernels/kCalculateLocalForces.cu
View file @
f38f956d
...
...
@@ -89,12 +89,6 @@ static __constant__ cudaGmxSimulation cSim;
}
\
}
#define GETANGLECOSINEBETWEENTWOVECTORS(v1, v2, angle, cosine) \
{
\
GETNORMEDDOTPRODUCT
(
v1
,
v2
,
cosine
);
\
angle
=
acos
(
cosine
);
\
}
#define GETDIHEDRALANGLEBETWEENTHREEVECTORS(vector1, vector2, vector3, signVector, cp0, cp1, angle) \
{
\
CROSS_PRODUCT
(
vector1
,
vector2
,
cp0
);
\
...
...
@@ -108,9 +102,10 @@ static __constant__ cudaGmxSimulation cSim;
{
\
CROSS_PRODUCT
(
vector1
,
vector2
,
cp0
);
\
CROSS_PRODUCT
(
vector2
,
vector3
,
cp1
);
\
GETANGLE
COSINE
BETWEENTWOVECTORS
(
cp0
,
cp1
,
angle
,
cosine
);
\
GETANGLEBETWEENTWOVECTORS
(
cp0
,
cp1
,
angle
);
\
float
dp
=
DOT3
(
signVector
,
cp1
);
\
angle
=
(
dp
>=
0
)
?
angle
:
-
angle
;
\
cosine
=
cos
(
angle
);
\
}
void
SetCalculateLocalForcesSim
(
gpuContext
gpu
)
...
...
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