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tsoc
openmm
Commits
1aa01b1d
Commit
1aa01b1d
authored
Jul 14, 2014
by
peastman
Browse files
Fixed some incorrect test cases.
parent
94f5f03d
Changes
6
Show whitespace changes
Inline
Side-by-side
Showing
6 changed files
with
12 additions
and
12 deletions
+12
-12
plugins/drude/platforms/cuda/tests/TestCudaDrudeLangevinIntegrator.cpp
.../platforms/cuda/tests/TestCudaDrudeLangevinIntegrator.cpp
+3
-3
plugins/drude/platforms/cuda/tests/TestCudaDrudeSCFIntegrator.cpp
...drude/platforms/cuda/tests/TestCudaDrudeSCFIntegrator.cpp
+1
-1
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeLangevinIntegrator.cpp
...tforms/opencl/tests/TestOpenCLDrudeLangevinIntegrator.cpp
+3
-3
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeSCFIntegrator.cpp
...e/platforms/opencl/tests/TestOpenCLDrudeSCFIntegrator.cpp
+1
-1
plugins/drude/platforms/reference/tests/TestReferenceDrudeLangevinIntegrator.cpp
.../reference/tests/TestReferenceDrudeLangevinIntegrator.cpp
+3
-3
plugins/drude/platforms/reference/tests/TestReferenceDrudeSCFIntegrator.cpp
...forms/reference/tests/TestReferenceDrudeSCFIntegrator.cpp
+1
-1
No files found.
plugins/drude/platforms/cuda/tests/TestCudaDrudeLangevinIntegrator.cpp
View file @
1aa01b1d
...
@@ -53,9 +53,9 @@ extern "C" OPENMM_EXPORT void registerDrudeCudaKernelFactories();
...
@@ -53,9 +53,9 @@ extern "C" OPENMM_EXPORT void registerDrudeCudaKernelFactories();
void
testSinglePair
()
{
void
testSinglePair
()
{
const
double
temperature
=
300.0
;
const
double
temperature
=
300.0
;
const
double
temperatureDrude
=
10.0
;
const
double
temperatureDrude
=
10.0
;
const
double
k
=
1.5
;
const
double
k
=
ONE_4PI_EPS0
*
1.5
;
const
double
charge
=
0.1
;
const
double
charge
=
0.1
;
const
double
alpha
=
charge
*
charge
/
k
;
const
double
alpha
=
ONE_4PI_EPS0
*
charge
*
charge
/
k
;
const
double
mass1
=
1.0
;
const
double
mass1
=
1.0
;
const
double
mass2
=
0.1
;
const
double
mass2
=
0.1
;
const
double
totalMass
=
mass1
+
mass2
;
const
double
totalMass
=
mass1
+
mass2
;
...
@@ -132,7 +132,7 @@ void testWater() {
...
@@ -132,7 +132,7 @@ void testWater() {
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
ONE_4PI_EPS0
*
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
}
}
vector
<
Vec3
>
positions
;
vector
<
Vec3
>
positions
;
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
...
...
plugins/drude/platforms/cuda/tests/TestCudaDrudeSCFIntegrator.cpp
View file @
1aa01b1d
...
@@ -85,7 +85,7 @@ void testWater() {
...
@@ -85,7 +85,7 @@ void testWater() {
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
ONE_4PI_EPS0
*
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
}
}
vector
<
Vec3
>
positions
;
vector
<
Vec3
>
positions
;
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
...
...
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeLangevinIntegrator.cpp
View file @
1aa01b1d
...
@@ -53,9 +53,9 @@ extern "C" OPENMM_EXPORT void registerDrudeOpenCLKernelFactories();
...
@@ -53,9 +53,9 @@ extern "C" OPENMM_EXPORT void registerDrudeOpenCLKernelFactories();
void
testSinglePair
()
{
void
testSinglePair
()
{
const
double
temperature
=
300.0
;
const
double
temperature
=
300.0
;
const
double
temperatureDrude
=
10.0
;
const
double
temperatureDrude
=
10.0
;
const
double
k
=
1.5
;
const
double
k
=
ONE_4PI_EPS0
*
1.5
;
const
double
charge
=
0.1
;
const
double
charge
=
0.1
;
const
double
alpha
=
charge
*
charge
/
k
;
const
double
alpha
=
ONE_4PI_EPS0
*
charge
*
charge
/
k
;
const
double
mass1
=
1.0
;
const
double
mass1
=
1.0
;
const
double
mass2
=
0.1
;
const
double
mass2
=
0.1
;
const
double
totalMass
=
mass1
+
mass2
;
const
double
totalMass
=
mass1
+
mass2
;
...
@@ -132,7 +132,7 @@ void testWater() {
...
@@ -132,7 +132,7 @@ void testWater() {
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
ONE_4PI_EPS0
*
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
}
}
vector
<
Vec3
>
positions
;
vector
<
Vec3
>
positions
;
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
...
...
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeSCFIntegrator.cpp
View file @
1aa01b1d
...
@@ -85,7 +85,7 @@ void testWater() {
...
@@ -85,7 +85,7 @@ void testWater() {
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
ONE_4PI_EPS0
*
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
}
}
vector
<
Vec3
>
positions
;
vector
<
Vec3
>
positions
;
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
...
...
plugins/drude/platforms/reference/tests/TestReferenceDrudeLangevinIntegrator.cpp
View file @
1aa01b1d
...
@@ -53,9 +53,9 @@ extern "C" OPENMM_EXPORT void registerDrudeReferenceKernelFactories();
...
@@ -53,9 +53,9 @@ extern "C" OPENMM_EXPORT void registerDrudeReferenceKernelFactories();
void
testSinglePair
()
{
void
testSinglePair
()
{
const
double
temperature
=
300.0
;
const
double
temperature
=
300.0
;
const
double
temperatureDrude
=
10.0
;
const
double
temperatureDrude
=
10.0
;
const
double
k
=
1.5
;
const
double
k
=
ONE_4PI_EPS0
*
1.5
;
const
double
charge
=
0.1
;
const
double
charge
=
0.1
;
const
double
alpha
=
charge
*
charge
/
k
;
const
double
alpha
=
ONE_4PI_EPS0
*
charge
*
charge
/
k
;
const
double
mass1
=
1.0
;
const
double
mass1
=
1.0
;
const
double
mass2
=
0.1
;
const
double
mass2
=
0.1
;
const
double
totalMass
=
mass1
+
mass2
;
const
double
totalMass
=
mass1
+
mass2
;
...
@@ -132,7 +132,7 @@ void testWater() {
...
@@ -132,7 +132,7 @@ void testWater() {
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
ONE_4PI_EPS0
*
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
}
}
vector
<
Vec3
>
positions
;
vector
<
Vec3
>
positions
;
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
...
...
plugins/drude/platforms/reference/tests/TestReferenceDrudeSCFIntegrator.cpp
View file @
1aa01b1d
...
@@ -85,7 +85,7 @@ void testWater() {
...
@@ -85,7 +85,7 @@ void testWater() {
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
,
startIndex
+
3
,
0.09572
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
addConstraint
(
startIndex
+
2
,
startIndex
+
3
,
0.15139
);
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
system
.
setVirtualSite
(
startIndex
+
4
,
new
ThreeParticleAverageSite
(
startIndex
,
startIndex
+
2
,
startIndex
+
3
,
0.786646558
,
0.106676721
,
0.106676721
));
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
drude
->
addParticle
(
startIndex
+
1
,
startIndex
,
-
1
,
-
1
,
-
1
,
-
1.71636
,
ONE_4PI_EPS0
*
1.71636
*
1.71636
/
(
100000
*
4.184
),
1
,
1
);
}
}
vector
<
Vec3
>
positions
;
vector
<
Vec3
>
positions
;
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
for
(
int
i
=
0
;
i
<
gridSize
;
i
++
)
...
...
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