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tsoc
openmm
Commits
084f034b
"...ssh:/git@developer.sourcefind.cn:2222/tsoc/openmm.git" did not exist on "26a330a6c06a38fc8a46ba9fdcab37c7263f1143"
Commit
084f034b
authored
Dec 07, 2012
by
Peter Eastman
Browse files
Workaround for very slow compilation on Windows
parent
dde7b14b
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-11
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaGeneralizedKirkwoodForce.cpp
...nce/tests/TestReferenceAmoebaGeneralizedKirkwoodForce.cpp
+11
-11
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plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaGeneralizedKirkwoodForce.cpp
View file @
084f034b
...
@@ -311,7 +311,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -311,7 +311,7 @@ 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,
...
@@ -925,7 +925,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -925,7 +925,7 @@ 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];
...
@@ -951,7 +951,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -951,7 +951,7 @@ 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,
...
@@ -5747,7 +5747,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -5747,7 +5747,7 @@ 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,
...
@@ -6346,7 +6346,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -6346,7 +6346,7 @@ 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;
...
@@ -6357,7 +6357,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -6357,7 +6357,7 @@ 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,
...
@@ -6956,7 +6956,7 @@ static void setupAndGetForcesEnergyMultipoleVillin( AmoebaMultipoleForce::Polari
...
@@ -6956,7 +6956,7 @@ 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;
...
@@ -7233,7 +7233,7 @@ static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
...
@@ -7233,7 +7233,7 @@ 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,
...
@@ -7832,7 +7832,7 @@ static void testGeneralizedKirkwoodVillinDirectPolarization( FILE* log ) {
...
@@ -7832,7 +7832,7 @@ 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;
...
@@ -7857,7 +7857,7 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
...
@@ -7857,7 +7857,7 @@ 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,
...
@@ -8456,7 +8456,7 @@ static void testGeneralizedKirkwoodVillinMutualPolarization( FILE* log ) {
...
@@ -8456,7 +8456,7 @@ 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;
...
...
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