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tsoc
openmm
Commits
28eebe64
Commit
28eebe64
authored
Dec 17, 2012
by
Peter Eastman
Browse files
Workaround for Visual Studio bug that causes very slow compilation
parent
05416ef4
Changes
2
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2 changed files
with
15 additions
and
13 deletions
+15
-13
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaGeneralizedKirkwoodForce.cpp
...rms/cuda/tests/TestCudaAmoebaGeneralizedKirkwoodForce.cpp
+11
-11
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp
...rms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp
+4
-2
No files found.
plugins/amoeba/platforms/cuda/tests/TestCudaAmoebaGeneralizedKirkwoodForce.cpp
View file @
28eebe64
...
@@ -312,7 +312,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -312,7 +312,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
system.addParticle( 1.0 );
system.addParticle( 1.0 );
}
}
double multipoleData[] = {
static const
double multipoleData[] = {
0, 1.1164000e-01, 0.0000000e+00, 0.0000000e+00, 7.3465672e-03, -1.5868283e-04, 0.0000000e+00, -1.3245349e-05, 0.0000000e+00, -3.2179944e-04, 0.0000000e+00, -1.3245349e-05, 0.0000000e+00, 4.8048227e-04, 0, 1, 4, -1, 3.9000000e-01, 3.1996314e-01, 1.0730000e-03,
0, 1.1164000e-01, 0.0000000e+00, 0.0000000e+00, 7.3465672e-03, -1.5868283e-04, 0.0000000e+00, -1.3245349e-05, 0.0000000e+00, -3.2179944e-04, 0.0000000e+00, -1.3245349e-05, 0.0000000e+00, 4.8048227e-04, 0, 1, 4, -1, 3.9000000e-01, 3.1996314e-01, 1.0730000e-03,
1, 1.8220000e-02, 8.7176654e-03, 6.6850957e-03, 1.4157078e-02, -1.9774681e-04, -1.5194348e-04, -1.9436780e-04, -1.5194348e-04, -2.6774460e-04, -5.9291372e-05, -1.9436780e-04, -5.9291372e-05, 4.6549141e-04, 0, 0, 2, 7, 3.9000000e-01, 3.3178695e-01, 1.3340000e-03,
1, 1.8220000e-02, 8.7176654e-03, 6.6850957e-03, 1.4157078e-02, -1.9774681e-04, -1.5194348e-04, -1.9436780e-04, -1.5194348e-04, -2.6774460e-04, -5.9291372e-05, -1.9436780e-04, -5.9291372e-05, 4.6549141e-04, 0, 0, 2, 7, 3.9000000e-01, 3.3178695e-01, 1.3340000e-03,
2, 8.5068000e-01, -8.9166360e-04, 0.0000000e+00, 1.4682022e-02, 2.7501601e-04, 0.0000000e+00, -6.9353730e-06, 0.0000000e+00, -3.8828755e-04, 0.0000000e+00, -6.9353730e-06, 0.0000000e+00, 1.1327154e-04, 0, 3, 1, -1, 3.9000000e-01, 3.3178695e-01, 1.3340000e-03,
2, 8.5068000e-01, -8.9166360e-04, 0.0000000e+00, 1.4682022e-02, 2.7501601e-04, 0.0000000e+00, -6.9353730e-06, 0.0000000e+00, -3.8828755e-04, 0.0000000e+00, -6.9353730e-06, 0.0000000e+00, 1.1327154e-04, 0, 3, 1, -1, 3.9000000e-01, 3.3178695e-01, 1.3340000e-03,
...
@@ -926,7 +926,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -926,7 +926,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
std::vector<double> dipole(3);
std::vector<double> dipole(3);
std::vector<double> quadrupole(9);
std::vector<double> quadrupole(9);
unsigned int entriesPerParticle = 21;
unsigned int entriesPerParticle = 21;
double* data = multipoleData;
const
double* data = multipoleData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
dipole[0] = data[dipoleIndex + 0];
dipole[0] = data[dipoleIndex + 0];
...
@@ -952,7 +952,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -952,7 +952,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
// covalent maps for multipole force
// covalent maps for multipole force
// structure: particle index, map type, number of entries, entries ...
// structure: particle index, map type, number of entries, entries ...
int covalentMapData[] = {
static const
int covalentMapData[] = {
0, 0, 4, 1, 4, 5, 6,
0, 0, 4, 1, 4, 5, 6,
0, 1, 3, 2, 7, 8,
0, 1, 3, 2, 7, 8,
0, 2, 5, 3, 9, 12, 13, 19,
0, 2, 5, 3, 9, 12, 13, 19,
...
@@ -5748,7 +5748,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -5748,7 +5748,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
// addParticle: charge, radius, scalingFactor
// addParticle: charge, radius, scalingFactor
double generalizedKirkwoodData[] = {
static const
double generalizedKirkwoodData[] = {
1.1164000e-01, 1.5965000e-01, 6.9000000e-01,
1.1164000e-01, 1.5965000e-01, 6.9000000e-01,
1.8220000e-02, 1.7510000e-01, 6.9000000e-01,
1.8220000e-02, 1.7510000e-01, 6.9000000e-01,
8.5068000e-01, 1.7510000e-01, 6.9000000e-01,
8.5068000e-01, 1.7510000e-01, 6.9000000e-01,
...
@@ -6347,7 +6347,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -6347,7 +6347,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
-9.0443000e-01, 1.5656000e-01, 6.9000000e-01
-9.0443000e-01, 1.5656000e-01, 6.9000000e-01
};
};
double* gkData = generalizedKirkwoodData;
const
double* gkData = generalizedKirkwoodData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
amoebaGeneralizedKirkwoodForce->addParticle( gkData[0], gkData[1], gkData[2] );
amoebaGeneralizedKirkwoodForce->addParticle( gkData[0], gkData[1], gkData[2] );
gkData += 3;
gkData += 3;
...
@@ -6358,7 +6358,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -6358,7 +6358,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
std::vector<Vec3> positions(numberOfParticles);
std::vector<Vec3> positions(numberOfParticles);
double positionsData[] = {
static const
double positionsData[] = {
1.4717950e-01, -1.0081856e+00, -3.8562320e-01,
1.4717950e-01, -1.0081856e+00, -3.8562320e-01,
4.8537500e-02, -9.0291270e-01, -3.5820030e-01,
4.8537500e-02, -9.0291270e-01, -3.5820030e-01,
-2.6019700e-02, -9.3169790e-01, -2.2723420e-01,
-2.6019700e-02, -9.3169790e-01, -2.2723420e-01,
...
@@ -6957,7 +6957,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -6957,7 +6957,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
4.2022320e-01, -1.0755661e+00, 3.7395090e-01,
4.2022320e-01, -1.0755661e+00, 3.7395090e-01,
};
};
double* positionsDataPtr = positionsData;
const
double* positionsDataPtr = positionsData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
positions[ii] = Vec3( positionsDataPtr[0], positionsDataPtr[1], positionsDataPtr[2] );
positions[ii] = Vec3( positionsDataPtr[0], positionsDataPtr[1], positionsDataPtr[2] );
positionsDataPtr += 3;
positionsDataPtr += 3;
...
@@ -7234,7 +7234,7 @@ static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
...
@@ -7234,7 +7234,7 @@ static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
double expectedEnergy = -8.4281157e+03;
double expectedEnergy = -8.4281157e+03;
double forceData[] = {
static const
double forceData[] = {
1.4000030e+02, 6.5353942e+01, -1.5232364e+02,
1.4000030e+02, 6.5353942e+01, -1.5232364e+02,
-2.0189390e+01, -8.9048971e+01, 1.6728524e+02,
-2.0189390e+01, -8.9048971e+01, 1.6728524e+02,
1.5879992e+02, 6.1585467e+02, -4.3582690e+02,
1.5879992e+02, 6.1585467e+02, -4.3582690e+02,
...
@@ -7833,7 +7833,7 @@ static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
...
@@ -7833,7 +7833,7 @@ static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
-4.8728150e+02, 3.3969945e+01, 3.6799170e+01,
-4.8728150e+02, 3.3969945e+01, 3.6799170e+01,
};
};
double* forceDataPtr = forceData;
const
double* forceDataPtr = forceData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
expectedForces[ii] = Vec3( forceDataPtr[0], forceDataPtr[1], forceDataPtr[2] );
expectedForces[ii] = Vec3( forceDataPtr[0], forceDataPtr[1], forceDataPtr[2] );
forceDataPtr += 3;
forceDataPtr += 3;
...
@@ -7858,7 +7858,7 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
...
@@ -7858,7 +7858,7 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
double expectedEnergy = -8.6477811e+03;
double expectedEnergy = -8.6477811e+03;
double forceData[] = {
static const
double forceData[] = {
1.2966353e+02, 8.5572073e+01, -1.4934563e+02,
1.2966353e+02, 8.5572073e+01, -1.4934563e+02,
-3.6953516e+01, -5.4877368e+01, 1.5127299e+02,
-3.6953516e+01, -5.4877368e+01, 1.5127299e+02,
1.9708505e+02, 6.2850891e+02, -5.0909467e+02,
1.9708505e+02, 6.2850891e+02, -5.0909467e+02,
...
@@ -8457,7 +8457,7 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
...
@@ -8457,7 +8457,7 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
-5.4092846e+02, -4.6549548e+01, 2.9199345e+01
-5.4092846e+02, -4.6549548e+01, 2.9199345e+01
};
};
double* forceDataPtr = forceData;
const
double* forceDataPtr = forceData;
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
expectedForces[ii] = Vec3( forceDataPtr[0], forceDataPtr[1], forceDataPtr[2] );
expectedForces[ii] = Vec3( forceDataPtr[0], forceDataPtr[1], forceDataPtr[2] );
forceDataPtr += 3;
forceDataPtr += 3;
...
...
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaMultipoleForce.cpp
View file @
28eebe64
...
@@ -1255,7 +1255,8 @@ static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::No
...
@@ -1255,7 +1255,8 @@ static void setupAndGetForcesEnergyMultipoleLargeWater( AmoebaMultipoleForce::No
}
}
system
.
addForce
(
amoebaMultipoleForce
);
system
.
addForce
(
amoebaMultipoleForce
);
std
::
vector
<
Vec3
>
positions
(
numberOfParticles
);
static
std
::
vector
<
Vec3
>
positions
;
// Static to work around bug in Visual Studio that makes compilation very very slow.
positions
.
resize
(
numberOfParticles
);
positions
[
0
]
=
Vec3
(
8.0394300e-01
,
5.8680350e-01
,
4.9277700e-02
);
positions
[
0
]
=
Vec3
(
8.0394300e-01
,
5.8680350e-01
,
4.9277700e-02
);
positions
[
1
]
=
Vec3
(
7.5814940e-01
,
5.0226660e-01
,
4.0375900e-02
);
positions
[
1
]
=
Vec3
(
7.5814940e-01
,
5.0226660e-01
,
4.0375900e-02
);
...
@@ -1945,7 +1946,8 @@ static void testPMEMutualPolarizationLargeWater( FILE* log ) {
...
@@ -1945,7 +1946,8 @@ static void testPMEMutualPolarizationLargeWater( FILE* log ) {
setupAndGetForcesEnergyMultipoleLargeWater
(
AmoebaMultipoleForce
::
PME
,
AmoebaMultipoleForce
::
Mutual
,
setupAndGetForcesEnergyMultipoleLargeWater
(
AmoebaMultipoleForce
::
PME
,
AmoebaMultipoleForce
::
Mutual
,
cutoff
,
inputPmeGridDimension
,
testName
,
cutoff
,
inputPmeGridDimension
,
testName
,
forces
,
energy
,
outputMultipoleMoments
,
inputGrid
,
outputGridPotential
,
log
);
forces
,
energy
,
outputMultipoleMoments
,
inputGrid
,
outputGridPotential
,
log
);
std
::
vector
<
Vec3
>
expectedForces
(
numberOfParticles
);
static
std
::
vector
<
Vec3
>
expectedForces
;
// Static to work around bug in Visual Studio that makes compilation very very slow.
expectedForces
.
resize
(
numberOfParticles
);
double
expectedEnergy
=
-
1.3268930e+04
;
double
expectedEnergy
=
-
1.3268930e+04
;
...
...
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