Skip to content

GitLab

Commit 1ace7814 authored by Peter Eastman's avatar Peter Eastman
Browse files

Fixed bugs related to exclusions in CustomGBForce

parent e4187c0f
Show whitespace changes
Inline Side-by-side
Showing with 180 additions and 141 deletions
platforms/opencl/src/OpenCLKernels.cpp
View file @ 1ace7814
......@@ -1961,7 +1961,6 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
}
for (int i = 0; i < force.getNumGlobalParameters(); i++)
variables[force.getGlobalParameterName(i)] = "globals["+intToString(i)+"]";
map<string, Lepton::ParsedExpression> n2EnergyExpressions;
stringstream n2EnergySource;
bool anyExclusions = false;
for (int i = 0; i < force.getNumEnergyTerms(); i++) {
......@@ -1972,6 +1971,7 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
continue;
bool exclude = (type == CustomGBForce::ParticlePair);
anyExclusions |= exclude;
map<string, Lepton::ParsedExpression> n2EnergyExpressions;
n2EnergyExpressions["tempEnergy += "] = Lepton::Parser::parse(expression, functions).optimize();
n2EnergyExpressions["dEdR += "] = Lepton::Parser::parse(expression, functions).differentiate("r").optimize();
for (int j = 0; j < force.getNumComputedValues(); j++) {
......@@ -2142,18 +2142,30 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
derivExpressions["float dV0dR2 = "] = dVdR.renameVariables(rename);
chainSource << OpenCLExpressionUtilities::createExpressions(derivExpressions, variables, functionDefinitions, prefix+"temp0_", prefix+"functionParams");
if (needParameterGradient) {
chainSource << "float4 grad1_0_1 = dV0dR1*delta*invR;\n";
chainSource << "float4 grad1_0_2 = dV0dR2*delta*invR;\n";
chainSource << "float4 grad2_0_1 = grad1_0_1;\n";
chainSource << "float4 grad2_0_2 = grad1_0_2;\n";
chainSource << "float4 grad1_0_1 = (float4) 0;\n";
chainSource << "float4 grad1_0_2 = (float4) 0;\n";
chainSource << "float4 grad2_0_1 = (float4) 0;\n";
chainSource << "float4 grad2_0_2 = (float4) 0;\n";
if (useExclusionsForValue)
chainSource << "if (!isExcluded) {\n";
chainSource << "grad1_0_1 = dV0dR1*delta*invR;\n";
chainSource << "grad1_0_2 = dV0dR2*delta*invR;\n";
chainSource << "grad2_0_1 = grad1_0_1;\n";
chainSource << "grad2_0_2 = grad1_0_2;\n";
chainSource << "tempForce1 -= grad1_0_1*" << prefix << "dEdV" << energyDerivs->getParameterSuffix(0, "1") << ";\n";
chainSource << "tempForce1 -= grad1_0_2*" << prefix << "dEdV" << energyDerivs->getParameterSuffix(0, "2") << ";\n";
chainSource << "tempForce2 -= grad2_0_1*" << prefix << "dEdV" << energyDerivs->getParameterSuffix(0, "1") << ";\n";
chainSource << "tempForce2 -= grad2_0_2*" << prefix << "dEdV" << energyDerivs->getParameterSuffix(0, "2") << ";\n";
if (useExclusionsForValue)
chainSource << "}\n";
}
else {
if (useExclusionsForValue)
chainSource << "if (!isExcluded) {\n";
chainSource << "tempForce -= dV0dR1*" << prefix << "dEdV" << energyDerivs->getParameterSuffix(0, "1") << ";\n";
chainSource << "tempForce -= dV0dR2*" << prefix << "dEdV" << energyDerivs->getParameterSuffix(0, "2") << ";\n";
if (useExclusionsForValue)
chainSource << "}\n";
}
variables = globalVariables;
map<string, string> rename1;
......@@ -2266,10 +2278,10 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
chainRuleArguments = arguments;
chainRuleSource = source;
separateChainRuleKernel = true;
cl.getNonbondedUtilities().addInteraction(useCutoff, usePeriodic, true, force.getCutoffDistance(), exclusionList, "");
cl.getNonbondedUtilities().addInteraction(useCutoff, usePeriodic, force.getNumExclusions() > 0, force.getCutoffDistance(), exclusionList, "");
}
else {
cl.getNonbondedUtilities().addInteraction(useCutoff, usePeriodic, true, force.getCutoffDistance(), exclusionList, source);
cl.getNonbondedUtilities().addInteraction(useCutoff, usePeriodic, force.getNumExclusions() > 0, force.getCutoffDistance(), exclusionList, source);
for (int i = 0; i < (int) parameters.size(); i++)
cl.getNonbondedUtilities().addParameter(parameters[i]);
for (int i = 0; i < (int) arguments.size(); i++)
......
platforms/opencl/src/kernels/customGBChainRule.cl
View file @ 1ace7814
#ifdef USE_CUTOFF
if (!isExcluded && atom1 < NUM_ATOMS && atom2 < NUM_ATOMS && atom1 != atom2 && r2 < CUTOFF_SQUARED) {
if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS && atom1 != atom2 && r2 < CUTOFF_SQUARED) {
#else
if (!isExcluded && atom1 < NUM_ATOMS && atom2 < NUM_ATOMS && atom1 != atom2) {
if (atom1 < NUM_ATOMS && atom2 < NUM_ATOMS && atom1 != atom2) {
#endif
#ifdef USE_SYMMETRIC
float tempForce = 0.0f;
......
platforms/opencl/tests/TestOpenCLCustomGBForce.cpp
View file @ 1ace7814
......@@ -262,6 +262,73 @@ void testPositionDependence() {
}
}
void testExclusions() {
OpenCLPlatform platform;
for (int i = 0; i < 4; i++) {
System system;
system.addParticle(1.0);
system.addParticle(1.0);
VerletIntegrator integrator(0.01);
CustomGBForce* force = new CustomGBForce();
force->addComputedValue("a", "r", i < 2 ? CustomGBForce::ParticlePair : CustomGBForce::ParticlePairNoExclusions);
force->addEnergyTerm("a", CustomGBForce::SingleParticle);
force->addEnergyTerm("(1+a1+a2)*r", i%2 == 0 ? CustomGBForce::ParticlePair : CustomGBForce::ParticlePairNoExclusions);
force->addParticle(vector<double>());
force->addParticle(vector<double>());
force->addExclusion(0, 1);
system.addForce(force);
Context context(system, integrator, platform);
vector<Vec3> positions(2);
positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(1, 0, 0);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
const vector<Vec3>& forces = state.getForces();
double f, energy;
switch (i)
{
case 0: // e = 0
f = 0;
energy = 0;
break;
case 1: // e = r
f = 1;
energy = 1;
break;
case 2: // e = 2r
f = 2;
energy = 2;
break;
case 3: // e = 3r + 2r^2
f = 7;
energy = 5;
break;
default:
ASSERT(false);
}
ASSERT_EQUAL_VEC(Vec3(f, 0, 0), forces[0], 1e-4);
ASSERT_EQUAL_VEC(Vec3(-f, 0, 0), forces[1], 1e-4);
ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), 1e-4);
// Take a small step in the direction of the energy gradient and see whether the potential energy changes by the expected amount.
double norm = 0.0;
for (int i = 0; i < (int) forces.size(); ++i)
norm += forces[i].dot(forces[i]);
norm = std::sqrt(norm);
const double stepSize = 1e-3;
double step = stepSize/norm;
for (int i = 0; i < (int) positions.size(); ++i) {
Vec3 p = positions[i];
Vec3 f = forces[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
State state2 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/stepSize, 1e-3*abs(state.getPotentialEnergy()));
}
}
int main() {
try {
testOBC(GBSAOBCForce::NoCutoff, CustomGBForce::NoCutoff);
......@@ -271,6 +338,7 @@ int main() {
testTabulatedFunction(false);
testMultipleChainRules();
testPositionDependence();
testExclusions();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
......
platforms/reference/src/SimTKReference/ReferenceCustomGBIxn.cpp
View file @ 1ace7814
......@@ -328,16 +328,14 @@ void ReferenceCustomGBIxn::calculateOnePairEnergyTerm(int index, int atom1, int
void ReferenceCustomGBIxn::calculateChainRuleForces(int numAtoms, RealOpenMM** atomCoordinates, RealOpenMM** atomParameters,
const vector<vector<RealOpenMM> >& values, const map<string, double>& globalParameters,
const vector<set<int> >& exclusions, RealOpenMM** forces, vector<vector<RealOpenMM> >& dEdV) const {
bool useExclusions = (energyTypes[0] == OpenMM::CustomGBForce::ParticlePair);
if (cutoff) {
// Loop over all pairs in the neighbor list.
for (int i = 0; i < (int) neighborList->size(); i++) {
OpenMM::AtomPair pair = (*neighborList)[i];
if (useExclusions && exclusions[pair.first].find(pair.second) != exclusions[pair.first].end())
continue;
calculateOnePairChainRule(pair.first, pair.second, atomCoordinates, atomParameters, globalParameters, values, forces, dEdV);
calculateOnePairChainRule(pair.second, pair.first, atomCoordinates, atomParameters, globalParameters, values, forces, dEdV);
bool isExcluded = (exclusions[pair.first].find(pair.second) != exclusions[pair.first].end());
calculateOnePairChainRule(pair.first, pair.second, atomCoordinates, atomParameters, globalParameters, values, forces, dEdV, isExcluded);
calculateOnePairChainRule(pair.second, pair.first, atomCoordinates, atomParameters, globalParameters, values, forces, dEdV, isExcluded);
}
}
else {
......@@ -345,10 +343,9 @@ void ReferenceCustomGBIxn::calculateChainRuleForces(int numAtoms, RealOpenMM** a
for (int i = 0; i < numAtoms; i++){
for (int j = i+1; j < numAtoms; j++ ){
if (useExclusions && exclusions[i].find(j) != exclusions[i].end())
continue;
calculateOnePairChainRule(i, j, atomCoordinates, atomParameters, globalParameters, values, forces, dEdV);
calculateOnePairChainRule(j, i, atomCoordinates, atomParameters, globalParameters, values, forces, dEdV);
bool isExcluded = (exclusions[i].find(j) != exclusions[i].end());
calculateOnePairChainRule(i, j, atomCoordinates, atomParameters, globalParameters, values, forces, dEdV, isExcluded);
calculateOnePairChainRule(j, i, atomCoordinates, atomParameters, globalParameters, values, forces, dEdV, isExcluded);
}
}
}
......@@ -356,7 +353,7 @@ void ReferenceCustomGBIxn::calculateChainRuleForces(int numAtoms, RealOpenMM** a
void ReferenceCustomGBIxn::calculateOnePairChainRule(int atom1, int atom2, RealOpenMM** atomCoordinates, RealOpenMM** atomParameters,
const map<string, double>& globalParameters, const vector<vector<RealOpenMM> >& values, RealOpenMM** forces,
vector<vector<RealOpenMM> >& dEdV) const {
vector<vector<RealOpenMM> >& dEdV, bool isExcluded) const {
// Compute the displacement.
RealOpenMM deltaR[ReferenceForce::LastDeltaRIndex];
......@@ -383,6 +380,7 @@ void ReferenceCustomGBIxn::calculateOnePairChainRule(int atom1, int atom2, RealO
vector<vector<RealOpenMM> > gradient1(valueDerivExpressions.size(), vector<RealOpenMM>(3, 0.0));
vector<vector<RealOpenMM> > gradient2(valueDerivExpressions.size(), vector<RealOpenMM>(3, 0.0));
if (!isExcluded || valueTypes[0] != OpenMM::CustomGBForce::ParticlePair) {
RealOpenMM dVdR = (RealOpenMM) valueDerivExpressions[0][0].evaluate(variables);
RealOpenMM rinv = 1/r;
for (int i = 0; i < 3; i++) {
......@@ -391,6 +389,7 @@ void ReferenceCustomGBIxn::calculateOnePairChainRule(int atom1, int atom2, RealO
forces[atom1][i] -= dEdV[0][atom1]*gradient1[0][i];
forces[atom2][i] -= dEdV[0][atom1]*gradient2[0][i];
}
}
variables = globalParameters;
for (int i = 0; i < (int) paramNames.size(); i++)
variables[paramNames[i]] = atomParameters[atom1][i];
......
platforms/reference/src/SimTKReference/ReferenceCustomGBIxn.h
View file @ 1ace7814
......@@ -209,13 +209,15 @@ class ReferenceCustomGBIxn {
@param values the vector containing computed values
@param forces forces on atoms are added to this
@param dEdV the derivative of energy with respect to computed values is stored in this
@param isExcluded specifies whether this is an excluded pair
--------------------------------------------------------------------------------------- */
void calculateOnePairChainRule(int atom1, int atom2, RealOpenMM** atomCoordinates, RealOpenMM** atomParameters,
const std::map<std::string, double>& globalParameters,
const std::vector<std::vector<RealOpenMM> >& values,
RealOpenMM** forces, std::vector<std::vector<RealOpenMM> >& dEdV) const;
RealOpenMM** forces, std::vector<std::vector<RealOpenMM> >& dEdV,
bool isExcluded) const;
public:
......
platforms/reference/tests/TestReferenceCustomGBForce.cpp
View file @ 1ace7814
......@@ -264,9 +264,76 @@ void testPositionDependence() {
}
}
void testExclusions() {
ReferencePlatform platform;
for (int i = 3; i < 4; i++) {
System system;
system.addParticle(1.0);
system.addParticle(1.0);
VerletIntegrator integrator(0.01);
CustomGBForce* force = new CustomGBForce();
force->addComputedValue("a", "r", i < 2 ? CustomGBForce::ParticlePair : CustomGBForce::ParticlePairNoExclusions);
force->addEnergyTerm("a", CustomGBForce::SingleParticle);
force->addEnergyTerm("(1+a1+a2)*r", i%2 == 0 ? CustomGBForce::ParticlePair : CustomGBForce::ParticlePairNoExclusions);
force->addParticle(vector<double>());
force->addParticle(vector<double>());
force->addExclusion(0, 1);
system.addForce(force);
Context context(system, integrator, platform);
vector<Vec3> positions(2);
positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(1, 0, 0);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
const vector<Vec3>& forces = state.getForces();
double f, energy;
switch (i)
{
case 0: // e = 0
f = 0;
energy = 0;
break;
case 1: // e = r
f = 1;
energy = 1;
break;
case 2: // e = 2r
f = 2;
energy = 2;
break;
case 3: // e = 3r + 2r^2
f = 7;
energy = 5;
break;
default:
ASSERT(false);
}
ASSERT_EQUAL_VEC(Vec3(f, 0, 0), forces[0], 1e-4);
ASSERT_EQUAL_VEC(Vec3(-f, 0, 0), forces[1], 1e-4);
ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), 1e-4);
// Take a small step in the direction of the energy gradient and see whether the potential energy changes by the expected amount.
double norm = 0.0;
for (int i = 0; i < (int) forces.size(); ++i)
norm += forces[i].dot(forces[i]);
norm = std::sqrt(norm);
const double stepSize = 1e-3;
double step = stepSize/norm;
for (int i = 0; i < (int) positions.size(); ++i) {
Vec3 p = positions[i];
Vec3 f = forces[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
State state2 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/stepSize, 1e-3*abs(state.getPotentialEnergy()));
}
}
// create custom GB/VI force
static CustomGBForce* createCustomGBVI( double solventDielectric, double soluteDielectric, FILE* log ) {
static CustomGBForce* createCustomGBVI( double solventDielectric, double soluteDielectric ) {
CustomGBForce* customGbviForce = new CustomGBForce();
......@@ -312,11 +379,6 @@ static CustomGBForce* createCustomGBVI( double solventDielectric, double soluteD
customGbviForce->addEnergyTerm("-138.935485*(1/soluteDielectric-1/solventDielectric)*q1*q2/f;"
"f=sqrt(r^2+B1*B2*exp(-r^2/(4*B1*B2)))", CustomGBForce::ParticlePairNoExclusions);
if( log ){
(void) fprintf( log, "customGbviForce created %12.5f %12.5f\n", solventDielectric, soluteDielectric );
(void) fflush( log );
}
return customGbviForce;
}
......@@ -325,7 +387,6 @@ static CustomGBForce* createCustomGBVI( double solventDielectric, double soluteD
static void buildEthane( GBVIForce* gbviForce, std::vector<Vec3>& positions ) {
const int numParticles = 8;
const int log = 0;
double C_HBondDistance = 0.1097;
double C_CBondDistance = 0.1504;
......@@ -614,7 +675,7 @@ static void findScaledRadii( GBVIForce& gbviForce, std::vector<double> & scaledR
// findScaledRadii() is called to calculate the scaled radii (S)
// S is derived quantity in GBVIForce, not a parameter is the case here
static void loadGbviParameters( GBVIForce* gbviForce, CustomGBForce* customGbviForce, FILE* log ) {
static void loadGbviParameters( GBVIForce* gbviForce, CustomGBForce* customGbviForce ) {
int numParticles = gbviForce->getNumParticles();
......@@ -624,9 +685,6 @@ static void loadGbviParameters( GBVIForce* gbviForce, CustomGBForce* customGbviF
std::vector<double> scaledRadii;
findScaledRadii( *gbviForce, scaledRadii);
if( log ){
(void) fprintf( log, "loadGbviParameters particles=%d\n", numParticles);
}
for( int ii = 0; ii < numParticles; ii++) {
double charge, radius, gamma;
gbviForce->getParticleParameters( ii, charge, radius, gamma );
......@@ -634,103 +692,16 @@ static void loadGbviParameters( GBVIForce* gbviForce, CustomGBForce* customGbviF
params[1] = radius;
params[2] = scaledRadii[ii];
params[3] = gamma;
if( log ){
(void) fprintf( log, "%5d %12.4f %12.4f %12.4f %12.4f \n", ii, params[0], params[1], params[2], params[3]);
}
customGbviForce->addParticle(params);
}
}
// print info (parameters, terms, ...) in Custom GB
static void printCustomGbviInfo( CustomGBForce* customGbviForce, FILE* log ) {
if( log == NULL ){
return;
}
int numParticles = customGbviForce->getNumParticles();
(void) fprintf( log, "CustomGbviInfo: particles=%d exclusions=%d cutoff distance=%12.4f\n",
numParticles, customGbviForce->getNumExclusions(), customGbviForce->getCutoffDistance() );
std::string globals[2];
// global parameters
(void) fprintf( log, "\nGlobal parameters %d\n", customGbviForce->getNumGlobalParameters() );
for( int ii = 0; ii < customGbviForce->getNumGlobalParameters(); ii++) {
globals[ii] = customGbviForce->getGlobalParameterName( 0 );
(void) fprintf( log, "<%s>\n", globals[ii].c_str() );
}
// per-particle parameters
(void) fprintf( log, "\nPerParticle parameters %d\n", customGbviForce->getNumPerParticleParameters() );
for( int ii = 0; ii < customGbviForce->getNumPerParticleParameters(); ii++) {
std::string parameterName = customGbviForce->getPerParticleParameterName( ii );
(void) fprintf( log, "<%s>\n", parameterName.c_str() );
}
// per-particle parameter values
(void) fprintf( log, "\nParameter values\n" );
for( int ii = 0; ii < numParticles; ii++) {
std::vector<double> parameters(customGbviForce->getNumPerParticleParameters());
customGbviForce->getParticleParameters( ii, parameters );
(void) fprintf( log, "%5d %12.4f %12.4f %12.4f %12.4f \n", ii, parameters[0], parameters[1], parameters[2], parameters[3]);
}
// expressions for computed values
(void) fprintf( log, "\nComputedValues %d\n", customGbviForce->getNumComputedValues() );
for( int ii = 0; ii < customGbviForce->getNumComputedValues(); ii++) {
std::string name;
std::string expression;
CustomGBForce::ComputationType type;
customGbviForce->getComputedValueParameters(ii, name, expression, type);
std::replace( expression.begin(), expression.end(), ';', '\n' );
std::string typeExpression = "Unknown";
if( type == 0 ){
typeExpression = "SingleParticle";
} else if( type == 1 ){
typeExpression = "ParticlePair";
} else if( type == 2 ){
typeExpression = "ParticlePairNoExclusions";
}
(void) fprintf( log, "%d <%s> <%s> %s\n", ii, name.c_str(), expression.c_str(), typeExpression.c_str() ); (void) fflush( log );
}
// energy expressions
(void) fprintf( log, "\nEnergy terms %d\n", customGbviForce->getNumEnergyTerms() );
for( int ii = 0; ii < customGbviForce->getNumEnergyTerms(); ii++) {
std::string expression;
CustomGBForce::ComputationType type;
customGbviForce->getEnergyTermParameters(ii, expression, type);
std::replace( expression.begin(), expression.end(), ';', '\n' );
std::string typeExpression = "Unknown";
if( type == 0 ){
typeExpression = "SingleParticle";
} else if( type == 1 ){
typeExpression = "ParticlePair";
} else if( type == 2 ){
typeExpression = "ParticlePairNoExclusions";
}
(void) fprintf( log, "%d <%s> %s\n", ii, expression.c_str(), typeExpression.c_str()); (void) fflush( log );
}
(void) fprintf( log, "\n\n" );
}
void testGBVI(GBVIForce::NonbondedMethod gbviMethod, CustomGBForce::NonbondedMethod customGbviMethod, std::string molecule) {
const int numMolecules = 1;
const double boxSize = 10.0;
ReferencePlatform platform;
//FILE* log = stderr;
FILE* log = NULL;
GBVIForce* gbvi = new GBVIForce();
std::vector<Vec3> positions;
......@@ -758,13 +729,12 @@ void testGBVI(GBVIForce::NonbondedMethod gbviMethod, CustomGBForce::NonbondedMet
// create customGbviForce GBVI force
CustomGBForce* customGbviForce = createCustomGBVI( gbvi->getSolventDielectric(), gbvi->getSoluteDielectric(), log );
CustomGBForce* customGbviForce = createCustomGBVI( gbvi->getSolventDielectric(), gbvi->getSoluteDielectric() );
customGbviForce->setCutoffDistance(2.0);
// load parameters from gbvi to customGbviForce
loadGbviParameters( gbvi, customGbviForce, log );
printCustomGbviInfo( customGbviForce, log );
loadGbviParameters( gbvi, customGbviForce );
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
......@@ -792,21 +762,8 @@ void testGBVI(GBVIForce::NonbondedMethod gbviMethod, CustomGBForce::NonbondedMet
context2.setVelocities(velocities);
State state2 = context2.getState(State::Forces | State::Energy);
if( log ){
(void) fprintf( log, "PE gbvi=%12.5e Cstm=%12.5e\n", state1.getPotentialEnergy(), state2.getPotentialEnergy() );
}
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), 1e-4);
if( log ){
for (int i = 0; i < numParticles; i++) {
Vec3 f1 = state1.getForces()[i];
Vec3 f2 = state2.getForces()[i];
(void) fprintf( log, "%5d [%12.5e %12.5e %12.5e] Cstm=[%12.5e %12.5e %12.5e]\n", i,
f1[0], f1[1], f1[2], f2[0], f2[1], f2[2] ); fflush( log );
}
}
for (int i = 0; i < numParticles; i++) {
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-4);
}
......@@ -822,6 +779,7 @@ int main() {
testTabulatedFunction(false);
testMultipleChainRules();
testPositionDependence();
testExclusions();
// GBVI tests
......
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