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tsoc
openmm
Commits
0f546f7d
Commit
0f546f7d
authored
Feb 03, 2016
by
Jing Huang
Browse files
Fix a bug in DrudeParticleForce on the anisotropy in the aniso34 direction.
parent
73a59c33
Changes
2
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2 changed files
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2 additions
and
2 deletions
+2
-2
plugins/drude/platforms/cuda/src/kernels/drudeParticleForce.cu
...ns/drude/platforms/cuda/src/kernels/drudeParticleForce.cu
+1
-1
plugins/drude/platforms/opencl/src/kernels/drudeParticleForce.cl
.../drude/platforms/opencl/src/kernels/drudeParticleForce.cl
+1
-1
No files found.
plugins/drude/platforms/cuda/src/kernels/drudeParticleForce.cu
View file @
0f546f7d
...
@@ -32,7 +32,7 @@ if (k1 != 0) {
...
@@ -32,7 +32,7 @@ if (k1 != 0) {
// Compute the second anisotropic force.
// Compute the second anisotropic force.
if
(
k2
!=
0
)
{
if
(
k2
!=
0
)
{
real3
dir
=
make_real3
(
pos
3
.
x
-
pos
4
.
x
,
pos
3
.
y
-
pos
4
.
y
,
pos
3
.
z
-
pos
4
.
z
);
real3
dir
=
make_real3
(
pos
4
.
x
-
pos
5
.
x
,
pos
4
.
y
-
pos
5
.
y
,
pos
4
.
z
-
pos
5
.
z
);
real
invDist
=
RSQRT
(
dot
(
dir
,
dir
));
real
invDist
=
RSQRT
(
dot
(
dir
,
dir
));
dir
*=
invDist
;
dir
*=
invDist
;
real
rprime
=
dot
(
dir
,
delta
);
real
rprime
=
dot
(
dir
,
delta
);
...
...
plugins/drude/platforms/opencl/src/kernels/drudeParticleForce.cl
View file @
0f546f7d
...
@@ -32,7 +32,7 @@ if (k1 != 0) {
...
@@ -32,7 +32,7 @@ if (k1 != 0) {
//
Compute
the
second
anisotropic
force.
//
Compute
the
second
anisotropic
force.
if
(
k2
!=
0
)
{
if
(
k2
!=
0
)
{
real4
dir
=
(
real4
)
(
pos
3
.xyz-pos
4
.xyz,
0
)
;
real4
dir
=
(
real4
)
(
pos
4
.xyz-pos
5
.xyz,
0
)
;
real
invDist
=
RSQRT
(
dot
(
dir,
dir
))
;
real
invDist
=
RSQRT
(
dot
(
dir,
dir
))
;
dir
*=
invDist
;
dir
*=
invDist
;
real
rprime
=
dot
(
dir,
delta
)
;
real
rprime
=
dot
(
dir,
delta
)
;
...
...
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