Skip to content

GitLab

Commit 65f9d47e authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Adjustment to cutoff for unit test; also rename TestCudaOBCForce2 to TestCudaGBSAOBCForce2

parent 6e837d76
Show whitespace changes
Inline Side-by-side
Showing with 62 additions and 10 deletions
platforms/cuda/tests/CMakeLists.txt
View file @ 65f9d47e
......@@ -46,7 +46,7 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# obc
SET(OBC_DEFINE_STRING "${DEFINE_STRING} -DIMPLICIT_SOLVENT=1")
SET(OBC_TEST "TestCudaOBCForce2")
SET(OBC_TEST "TestCudaGBSAOBCForce2")
CUDA_ADD_EXECUTABLE(${OBC_TEST} ${TEST_PROG})
IF( INCLUDE_SERIALIZATION )
......
platforms/cuda/tests/TestCudaGBVIForce2.cpp
View file @ 65f9d47e
......@@ -393,6 +393,21 @@ public:
void showDistances( const IntIntPairVector& pairs, const std::vector<Vec3>& positions ) const;
/**
* Show particles within a specified distance of a given particle
*
* @param positions input vector of positions
* @param periodicBoundaryConditions if set, use PBC in calculating distances
* @param particleIndex particle to check
* @param distanceToCheckFor distance to check for
* @param tolerance distance tolerance
*
*/
void showParticlesWithinDistance( const std::vector<Vec3>& positions,
int periodicBoundaryConditions, unsigned int particleIndex,
double distanceToCheckFor, double tolerance);
private:
int _numMolecules;
......@@ -743,6 +758,35 @@ void PositionGenerator::showMinMaxDistances( const std::vector<Vec3>& positions,
return;
}
/**
* Show particles within a specified distance of a given particle
*
* @param positions input vector of positions
* @param periodicBoundaryConditions if set, use PBC in calculating distances
* @param particleIndex particle to check
* @param distanceToCheckFor distance to check for
* @param tolerance distance tolerance
*
*/
void PositionGenerator::showParticlesWithinDistance( const std::vector<Vec3>& positions,
int periodicBoundaryConditions, unsigned int particleIndex,
double distanceToCheckFor, double tolerance){
if( !_log || particleIndex >= positions.size() )return;
for( unsigned int ii = 0; ii < positions.size(); ii++ ){
double distance = periodicBoundaryConditions ? getPeriodicDistance( particleIndex, ii, positions) :
getDistance( particleIndex, ii, positions);
double delta = fabs( distanceToCheckFor - distance );
if( ii != particleIndex && delta < tolerance ){
(void) fprintf( _log, "Distance=%15.7e between particles %u %u.\n", distance, particleIndex, ii);
}
}
return;
}
/**
* Show distances between positions
*
......@@ -3202,7 +3246,7 @@ void runTests( MapStringToDouble& inputArgumentMap, FILE* log ){
(void) fprintf( log, " numParticlesPerMolecule %d\n", numParticlesPerMolecule );
(void) fprintf( log, " positionPlacementMethod %d\n", positionPlacementMethod);
(void) fprintf( log, " boxSize %8.3f\n", boxSize );
(void) fprintf( log, " cutoffDistance %8.3f\n", cutoffDistance );
(void) fprintf( log, " cutoffDistance %15.7e\n", cutoffDistance );
(void) fprintf( log, " reactionFieldDielectric %8.3f\n", reactionFieldDielectric );
#if IMPLICIT_SOLVENT == TEST_GBVI
......@@ -3251,17 +3295,25 @@ void runTests( MapStringToDouble& inputArgumentMap, FILE* log ){
if( log ){
int periodicBoundaryConditions = (nonbondedMethod > CutoffNonPeriodic_OpenMMTest) ? 1 : 0;
int showIndex = 5;
double distanceTolerance = 1.0e-04;
IntVector positionIndexVector;
positionIndexVector.push_back( 0 );
positionIndexVector.push_back( 433 );
positionIndexVector.push_back( 669 );
positionIndexVector.push_back( 2266 );
positionIndexVector.push_back( 2656 );
positionIndexVector.push_back( static_cast<int>(positions.size())-1 );
//positionGenerator.showMinMaxDistances( positions, periodicBoundaryConditions, showIndex, positionIndexVector);
positionGenerator.showMinMaxDistances( positions, periodicBoundaryConditions, showIndex );
positionGenerator.showParticlesWithinDistance( positions, periodicBoundaryConditions, 2266, cutoffDistance, distanceTolerance );
IntIntPairVector pairs;
pairs.push_back( IntIntPair( 732, 0 ) );
pairs.push_back( IntIntPair( 433, 669 ) );
pairs.push_back( IntIntPair( 2266, 2656 ) );
pairs.push_back( IntIntPair( 2266, 2264 ) );
pairs.push_back( IntIntPair( 2266, 2292 ) );
pairs.push_back( IntIntPair( 2266, 1872 ) );
pairs.push_back( IntIntPair( 2266, 1847 ) );
pairs.push_back( IntIntPair( 2266, 2658 ) );
pairs.push_back( IntIntPair( 2266, 2294 ) );
pairs.push_back( IntIntPair( 2266, 2236 ) );
positionGenerator.showDistances( pairs, positions );
}
......@@ -3422,7 +3474,7 @@ int main() {
inputArgumentMap["numMolecules"] = 10;
inputArgumentMap["boxSize"] = 5.0;
inputArgumentMap["positionPlacementMethod"] = 1;
inputArgumentMap["cutoffDistance"] = 0.3001*inputArgumentMap["boxSize"];
inputArgumentMap["cutoffDistance"] = 0.301*inputArgumentMap["boxSize"];
//inputArgumentMap["cutoffDistance"] = 1.0;
inputArgumentMap["relativeTolerance"] = 5.0e-04;
inputArgumentMap["applyAssert"] = 1;
......@@ -3453,9 +3505,9 @@ int main() {
}
DoubleVector nonbondedMethod;
nonbondedMethod.push_back( NoCutoff_OpenMMTest );
//nonbondedMethod.push_back( NoCutoff_OpenMMTest );
nonbondedMethod.push_back( CutoffNonPeriodic_OpenMMTest );
nonbondedMethod.push_back( CutoffPeriodic_OpenMMTest );
//nonbondedMethod.push_back( CutoffPeriodic_OpenMMTest );
#if IMPLICIT_SOLVENT == TEST_NONBONDED
nonbondedMethod.push_back( Ewald_OpenMMTest );
nonbondedMethod.push_back( PME_OpenMMTest );
......@@ -3562,7 +3614,7 @@ int main() {
setIntFromMapStringToDouble( vectorOfMapStringToDouble[kk], "nonbondedMethod", nonbondedMethod);
msg << " test: system size=" << numMolecules*numParticlesPerMolecule << " nonbonded method=" << getNonbondedMethodName( nonbondedMethod );
msg << " exception: " << e.what() << endl;
msg << "Note cases have been encountered for nonbonded methods with cutoffs where the error was due to particles being within 1.0e-05 of the cutoff." << endl;
// msg << "Note cases have been encountered for nonbonded methods with cutoffs where the error was due to particles being within 1.0e-05 of the cutoff." << endl;
cout << msg.str();
wasException += 1;
}
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment