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Commit ce6b5496 authored by Mark Friedrichs's avatar Mark Friedrichs
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Mods for gcc 4.4.x

parent 626a504d
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Showing with 93 additions and 26 deletions
plugins/amoeba/platforms/reference/tests/CMakeLists.txt
View file @ ce6b5496
......@@ -42,7 +42,7 @@ FOREACH(TEST_PROG ${TEST_PROGS})
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
#TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_CUDA_TARGET} ${SHARED_AMOEBA_TINKER_PARAMETER_FILE_TARGET})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_CUDA_TARGET})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET} ${SHARED_OPENMM_TARGET} ${SHARED_OPENMM__AMOEBA_TARGET} )
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT})
# Link with static library
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaHarmonicAngleForce.cpp
View file @ ce6b5496
......@@ -85,11 +85,12 @@ static void getPrefactorsGivenAngleCosine( double cosine, double idealAngle, dou
} else {
angle = RADIAN*acos(cosine);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "getPrefactorsGivenAngleCosine: cosine=%10.3e angle=%10.3e ideal=%10.3e\n", cosine, angle, idealAngle );
(void) fflush( log );
}
#endif
double deltaIdeal = angle - idealAngle;
double deltaIdeal2 = deltaIdeal*deltaIdeal;
......@@ -128,12 +129,13 @@ static void computeAmoebaHarmonicAngleForce(int bondIndex, std::vector<Vec3>& p
double quarticK = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAngleQuartic();
double penticK = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAnglePentic();
double sexticK = amoebaHarmonicAngleForce.getAmoebaGlobalHarmonicAngleSextic();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicAngleForce: bond %d [%d %d %d] ang=%10.3f k=%10.3f [%10.3e %10.3e %10.3e %10.3e]\n",
bondIndex, particle1, particle2, particle3, idealAngle, quadraticK, cubicK, quarticK, penticK, sexticK );
(void) fflush( log );
}
#endif
double deltaR[2][3];
double r2_0 = 0.0;
......@@ -157,10 +159,12 @@ static void computeAmoebaHarmonicAngleForce(int bondIndex, std::vector<Vec3>& p
double dot = deltaR[0][0]*deltaR[1][0] + deltaR[0][1]*deltaR[1][1] + deltaR[0][2]*deltaR[1][2];
double cosine = dot/sqrt(r2_0*r2_1);
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "dot=%10.3e r2_0=%10.3e r2_1=%10.3e\n", dot, r2_0, r2_1 );
(void) fflush( log );
}
#endif
double dEdR;
double energyTerm;
......@@ -214,6 +218,7 @@ static void computeAmoebaHarmonicAngleForces( Context& context, AmoebaHarmonicAn
computeAmoebaHarmonicAngleForce(ii, positions, amoebaHarmonicAngleForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicAngleForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
......@@ -221,6 +226,7 @@ static void computeAmoebaHarmonicAngleForces( Context& context, AmoebaHarmonicAn
}
(void) fflush( log );
}
#endif
return;
}
......@@ -235,6 +241,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicAngleFor
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicAngleForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -243,6 +250,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicAngleFor
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
......@@ -299,8 +307,10 @@ int main( int numberOfArguments, char* argv[] ) {
//FILE* log = stderr;
testOneAngle( log );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaHarmonicBondForce.cpp
View file @ ce6b5496
......@@ -100,7 +100,7 @@ static void computeAmoebaHarmonicBondForces( Context& context, AmoebaHarmonicBon
for( int ii = 0; ii < amoebaHarmonicBondForce.getNumBonds(); ii++ ){
computeAmoebaHarmonicBondForce(ii, positions, amoebaHarmonicBondForce, expectedForces, expectedEnergy );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicBondForces: expected energy=%15.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
......@@ -108,6 +108,7 @@ static void computeAmoebaHarmonicBondForces( Context& context, AmoebaHarmonicBon
}
(void) fflush( log );
}
#endif
return;
}
......@@ -120,7 +121,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicBondForc
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicBondForces: expected energy=%15.7e %15.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -129,6 +130,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicBondForc
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
......@@ -209,9 +211,10 @@ int main( int numberOfArguments, char* argv[] ) {
//testOneBond( log );
testTwoBond( log );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaHarmonicInPlaneAngleForce.cpp
View file @ ce6b5496
......@@ -87,11 +87,12 @@ static void getPrefactorsGivenInPlaneAngleCosine( double cosine, double idealInP
} else {
angle = RADIAN*acos(cosine);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "getPrefactorsGivenInPlaneAngleCosine: cosine=%10.3e angle=%10.3e ideal=%10.3e\n", cosine, angle, idealInPlaneAngle );
(void) fflush( log );
}
#endif
double deltaIdeal = angle - idealInPlaneAngle;
double deltaIdeal2 = deltaIdeal*deltaIdeal;
......@@ -130,12 +131,13 @@ static void computeAmoebaHarmonicInPlaneAngleForce(int bondIndex, std::vector<V
double quarticK = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAngleQuartic();
double penticK = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAnglePentic();
double sexticK = amoebaHarmonicInPlaneAngleForce.getAmoebaGlobalHarmonicInPlaneAngleSextic();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForce: bond %d [%d %d %d %d] ang=%10.3f k=%10.3f [%10.3e %10.3e %10.3e %10.3e]\n",
bondIndex, particle1, particle2, particle3, particle4, idealInPlaneAngle, quadraticK, cubicK, quarticK, penticK, sexticK );
(void) fflush( log );
}
#endif
// T = AD x CD
// P = B + T*delta
......@@ -176,10 +178,12 @@ static void computeAmoebaHarmonicInPlaneAngleForce(int bondIndex, std::vector<V
double rAp2 = dotVector3( deltaR[AP], deltaR[AP] );
double rCp2 = dotVector3( deltaR[CP], deltaR[CP] );
if( rAp2 <= 0.0 && rCp2 <= 0.0 ){
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForce: rAp2 or rCp2 <= 0.0\n" );
(void) fflush( log );
}
#endif
return;
}
......@@ -290,7 +294,7 @@ static void computeAmoebaHarmonicInPlaneAngleForces( Context& context, AmoebaHar
for( int ii = 0; ii < amoebaHarmonicInPlaneAngleForce.getNumAngles(); ii++ ){
computeAmoebaHarmonicInPlaneAngleForce(ii, positions, amoebaHarmonicInPlaneAngleForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
......@@ -298,6 +302,7 @@ static void computeAmoebaHarmonicInPlaneAngleForces( Context& context, AmoebaHar
}
(void) fflush( log );
}
#endif
return;
}
......@@ -311,7 +316,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicInPlaneA
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaHarmonicInPlaneAngleForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -320,6 +325,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaHarmonicInPlaneA
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
......@@ -377,8 +383,10 @@ int main( int numberOfArguments, char* argv[] ) {
//FILE* log = fopen( "AmoebaHarmonicInPlaneAngleForce.log", "w" );;
testOneAngle( NULL );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaOutOfPlaneBendForce.cpp
View file @ ce6b5496
......@@ -88,12 +88,14 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>&
int particle1, particle2, particle3, particle4;
double kAngleQuadratic;
amoebaOutOfPlaneBendForce.getOutOfPlaneBendParameters(bondIndex, particle1, particle2, particle3, particle4, kAngleQuadratic );
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForce: bond %d [%d %d %d %d] k=[%10.3e %10.3e %10.3e %10.3e %10.3e]\n",
bondIndex, particle1, particle2, particle3, particle4, kAngleQuadratic, kAngleCubic, kAngleQuartic, kAnglePentic, kAngleSextic );
(void) fflush( log );
}
#endif
enum { A, B, C, D, LastAtomIndex };
enum { AB, CB, DB, AD, CD, LastDeltaIndex };
......@@ -135,12 +137,13 @@ static void computeAmoebaOutOfPlaneBendForce(int bondIndex, std::vector<Vec3>&
} else {
angle = RADIAN*acos(cosine);
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForce: bkk2=%14.7e rDB2=%14.7e cos=%14.7e dt=%14.7e]\n",
bkk2, rDB2, cosine, angle );
(void) fflush( log );
}
#endif
// chain rule
......@@ -256,6 +259,7 @@ static void computeAmoebaOutOfPlaneBendForces( Context& context, AmoebaOutOfPlan
computeAmoebaOutOfPlaneBendForce(ii, positions, amoebaOutOfPlaneBendForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
......@@ -263,6 +267,7 @@ static void computeAmoebaOutOfPlaneBendForces( Context& context, AmoebaOutOfPlan
}
(void) fflush( log );
}
#endif
return;
}
......@@ -276,7 +281,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaOutOfPlaneBendFo
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -285,6 +290,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaOutOfPlaneBendFo
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
......@@ -412,16 +418,20 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
particleIndices.push_back( 442 );
kOutOfPlaneBend = 0.214755281E-01;
} else {
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "Set id %d not recognized.\n", setId );
}
char buffer[1024];
(void) sprintf( buffer, "Set id %d not recognized.", setId );
throw OpenMMException( buffer );
#endif
std::stringstream buffer;
buffer << "Set id " << setId << " not recognized.";
throw OpenMMException( buffer.str() );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "Set id %d.\n", setId );
}
#endif
amoebaOutOfPlaneBendForce->addOutOfPlaneBend(0, 1, 2, 3, kOutOfPlaneBend );
......@@ -431,12 +441,14 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
for( unsigned int ii = 0; ii < numberOfParticles; ii++ ){
if( coordinates.find( particleIndices[ii] ) == coordinates.end() ){
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "Coordinates %d not loaded.", particleIndices[ii] );
}
char buffer[1024];
(void) sprintf( buffer, "Coordinates %d not loaded.", particleIndices[ii] );
throw OpenMMException( buffer );
#endif
std::stringstream buffer;
buffer << "Coordinates " << particleIndices[ii] << " not loaded.";
throw OpenMMException( buffer.str() );
}
positions[ii] = coordinates[particleIndices[ii]];
}
......@@ -475,6 +487,7 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
}
if( iter == 6 ){
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaOutOfPlaneBendForces: energy=%14.7e\n", totalEnergy);
for( std::map<int,Vec3>::iterator ii = totalForces.begin(); ii != totalForces.end(); ii++ ){
......@@ -485,6 +498,7 @@ void testOneOutOfPlaneBend2( FILE* log, int setId ) {
}
(void) fflush( log );
}
#endif
}
}
......@@ -504,8 +518,10 @@ int main( int numberOfArguments, char* argv[] ) {
//for( int ii = 1; ii <= 6; ii++ ){
// testOneOutOfPlaneBend2( log, ii );
//}
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaPiTorsionForce.cpp
View file @ ce6b5496
......@@ -82,12 +82,13 @@ static void computeAmoebaPiTorsionForce(int bondIndex, std::vector<Vec3>& posit
double kTorsion;
amoebaPiTorsionForce.getPiTorsionParameters(bondIndex, particle1, particle2, particle3, particle4, particle5, particle6, kTorsion);
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForce: bond %d [%d %d %d %d %d %d] k=%10.3e\n",
bondIndex, particle1, particle2, particle3, particle4, particle5, particle6, kTorsion );
(void) fflush( log );
}
#endif
enum { AD, BD, EC, FC, P, Q, CP, DC, QD, T, U, TU, DP, QC, dT, dU, dP, dQ, dC1, dC2, dD1, dD2, LastDeltaIndex };
double deltaR[LastDeltaIndex][3];
......@@ -227,7 +228,7 @@ static void computeAmoebaPiTorsionForces( Context& context, AmoebaPiTorsionForce
for( int ii = 0; ii < amoebaPiTorsionForce.getNumPiTorsions(); ii++ ){
computeAmoebaPiTorsionForce(ii, positions, amoebaPiTorsionForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
......@@ -235,6 +236,7 @@ static void computeAmoebaPiTorsionForces( Context& context, AmoebaPiTorsionForce
}
(void) fflush( log );
}
#endif
return;
}
......@@ -248,7 +250,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaPiTorsionForce&
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaPiTorsionForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -257,6 +259,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaPiTorsionForce&
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
......@@ -307,8 +310,10 @@ int main( int numberOfArguments, char* argv[] ) {
//FILE* log = fopen( "AmoebaPiTorsionForce1.log", "w" );;
testOnePiTorsion( log );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaStretchBendForce.cpp
View file @ ce6b5496
......@@ -85,11 +85,13 @@ static void computeAmoebaStretchBendForce(int bondIndex, std::vector<Vec3>& pos
amoebaStretchBendForce.getStretchBendParameters(bondIndex, particle1, particle2, particle3, abBondLength, cbBondLength, angleStretchBend, kStretchBend);
angleStretchBend *= RADIAN;
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaStretchBendForce: bond %d [%d %d %d] ab=%10.3e cb=%10.3e angle=%10.3e k=%10.3e\n",
bondIndex, particle1, particle2, particle3, abBondLength, cbBondLength, angleStretchBend, kStretchBend );
(void) fflush( log );
}
#endif
enum { A, B, C, LastAtomIndex };
enum { AB, CB, CBxAB, ABxP, CBxP, LastDeltaIndex };
......@@ -182,11 +184,12 @@ static void computeAmoebaStretchBendForce(int bondIndex, std::vector<Vec3>& pos
forces[particle3][2] -= subForce[2][2];
*energy += term*dt*dr;
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaStretchBendForce: angle=%10.3e dt=%10.3e dr=%10.3e\n", angle, dt, dr );
(void) fflush( log );
}
#endif
return;
}
......@@ -210,7 +213,7 @@ static void computeAmoebaStretchBendForces( Context& context, AmoebaStretchBendF
for( int ii = 0; ii < amoebaStretchBendForce.getNumStretchBends(); ii++ ){
computeAmoebaStretchBendForce(ii, positions, amoebaStretchBendForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaStretchBendForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
......@@ -218,6 +221,7 @@ static void computeAmoebaStretchBendForces( Context& context, AmoebaStretchBendF
}
(void) fflush( log );
}
#endif
return;
}
......@@ -231,7 +235,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaStretchBendForce
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaStretchBendForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -240,6 +244,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaStretchBendForce
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
......@@ -291,8 +296,10 @@ int main( int numberOfArguments, char* argv[] ) {
//FILE* log = stderr;
//FILE* log = fopen( "AmoebaStretchBendForce1.log", "w" );;
testOneStretchBend( log );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaTorsionForce.cpp
View file @ ce6b5496
......@@ -95,6 +95,7 @@ static void computeAmoebaTorsionForce(int bondIndex, std::vector<Vec3>& positio
torsions.push_back( torsion2 );
torsions.push_back( torsion3 );
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaTorsionForce: bond %d [%d %d %d %d]\n",
bondIndex, particle1, particle2, particle3, particle4 );
......@@ -103,6 +104,7 @@ static void computeAmoebaTorsionForce(int bondIndex, std::vector<Vec3>& positio
}
(void) fflush( log );
}
#endif
enum { BA, CB, DC, CA, DB, LastDeltaIndex };
double deltaR[LastDeltaIndex][3];
......@@ -251,6 +253,7 @@ static void computeAmoebaTorsionForces( Context& context, AmoebaTorsionForce& am
computeAmoebaTorsionForce(ii, positions, amoebaTorsionForce, expectedForces, expectedEnergy, log );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaTorsionForces: expected energy=%14.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
......@@ -258,6 +261,8 @@ static void computeAmoebaTorsionForces( Context& context, AmoebaTorsionForce& am
}
(void) fflush( log );
}
#endif
return;
}
......@@ -272,6 +277,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaTorsionForce& am
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaTorsionForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -280,6 +286,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaTorsionForce& am
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
......@@ -336,8 +343,10 @@ int main( int numberOfArguments, char* argv[] ) {
FILE* log = NULL;
//FILE* log = fopen( "AmoebaTorsionForce.log", "w" );;
testOneTorsion( log );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaUreyBradleyForce.cpp
View file @ ce6b5496
......@@ -102,6 +102,7 @@ static void computeAmoebaUreyBradleyForces( Context& context, AmoebaUreyBradleyF
computeAmoebaUreyBradleyForce(ii, positions, amoebaUreyBradleyForce, expectedForces, expectedEnergy );
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaUreyBradleyForces: expected energy=%15.7e\n", *expectedEnergy );
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
......@@ -109,6 +110,7 @@ static void computeAmoebaUreyBradleyForces( Context& context, AmoebaUreyBradleyF
}
(void) fflush( log );
}
#endif
return;
}
......@@ -122,6 +124,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaUreyBradleyForce
State state = context.getState(State::Forces | State::Energy);
const std::vector<Vec3> forces = state.getForces();
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaUreyBradleyForces: expected energy=%15.7e %15.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -130,6 +133,7 @@ void compareWithExpectedForceAndEnergy( Context& context, AmoebaUreyBradleyForce
}
(void) fflush( log );
}
#endif
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
ASSERT_EQUAL_VEC( expectedForces[ii], forces[ii], tolerance );
......@@ -211,8 +215,10 @@ int main( int numberOfArguments, char* argv[] ) {
//testOneBond( log );
testTwoBond( log );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
plugins/amoeba/platforms/reference/tests/TestReferenceAmoebaVdwForce.cpp
View file @ ce6b5496
......@@ -133,7 +133,7 @@ void testVdw( FILE* log ) {
forces[ii][1] *= conversion;
forces[ii][2] *= conversion;
}
#ifdef AMOEBA_DEBUG
if( log ){
(void) fprintf( log, "computeAmoebaVdwForces: expected energy=%14.7e %14.7e\n", expectedEnergy, state.getPotentialEnergy() );
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -142,6 +142,7 @@ void testVdw( FILE* log ) {
}
(void) fflush( log );
}
#endif
double tolerance = 1.0e-03;
for( unsigned int ii = 0; ii < forces.size(); ii++ ){
......@@ -161,8 +162,10 @@ int main( int numberOfArguments, char* argv[] ) {
//FILE* log = stderr;
//FILE* log = fopen( "AmoebaVdwForce1.log", "w" );;
testVdw( log );
#ifdef AMOEBA_DEBUG
if( log && log != stderr )
(void) fclose( log );
#endif
}
catch(const std::exception& e) {
......
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