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Commit dd1a959b authored by Peter Eastman's avatar Peter Eastman
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Long range dispersion correction is enabled by default

parent 5228a07e
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Showing with 19 additions and 20 deletions
openmmapi/src/NonbondedForce.cpp
View file @ dd1a959b
......@@ -46,7 +46,7 @@ using std::string;
using std::stringstream;
using std::vector;
NonbondedForce::NonbondedForce() : nonbondedMethod(NoCutoff), cutoffDistance(1.0), rfDielectric(78.3), ewaldErrorTol(5e-4), useDispersionCorrection(false) {
NonbondedForce::NonbondedForce() : nonbondedMethod(NoCutoff), cutoffDistance(1.0), rfDielectric(78.3), ewaldErrorTol(5e-4), useDispersionCorrection(true) {
}
NonbondedForce::NonbondedMethod NonbondedForce::getNonbondedMethod() const {
......
openmmapi/src/NonbondedForceImpl.cpp
View file @ dd1a959b
......@@ -95,10 +95,6 @@ void NonbondedForceImpl::initialize(ContextImpl& context) {
if (cutoff > 0.5*boxVectors[0][0] || cutoff > 0.5*boxVectors[1][1] || cutoff > 0.5*boxVectors[2][2])
throw OpenMMException("NonbondedForce: The cutoff distance cannot be greater than half the periodic box size.");
}
else {
if (owner.getUseDispersionCorrection())
throw OpenMMException("NonbondedForce: Dispersion correction may only be used with periodic boundary conditions.");
}
dynamic_cast<CalcNonbondedForceKernel&>(kernel.getImpl()).initialize(context.getSystem(), owner);
}
......@@ -176,6 +172,9 @@ int NonbondedForceImpl::findZero(const NonbondedForceImpl::ErrorFunction& f, int
}
double NonbondedForceImpl::calcDispersionCorrection(const System& system, const NonbondedForce& force) {
if (force.getNonbondedMethod() == NonbondedForce::NoCutoff || force.getNonbondedMethod() == NonbondedForce::CutoffNonPeriodic)
return 0.0;
// Identify all particle classes (defined by sigma and epsilon), and count the number of
// particles in each class.
......
platforms/cuda/tests/TestCudaNonbondedForce.cpp
View file @ dd1a959b
......@@ -631,14 +631,14 @@ void testDispersionCorrection() {
Context context(system, integrator, platform);
context.setPositions(positions);
double energy1 = context.getState(State::Energy).getPotentialEnergy();
nonbonded->setUseDispersionCorrection(true);
nonbonded->setUseDispersionCorrection(false);
context.reinitialize();
context.setPositions(positions);
double energy2 = context.getState(State::Energy).getPotentialEnergy();
double term1 = (0.5*pow(1.1, 12)/pow(cutoff, 9))/9;
double term2 = (0.5*pow(1.1, 6)/pow(cutoff, 3))/3;
double expected = 8*M_PI*numParticles*numParticles*(term1-term2)/(boxSize*boxSize*boxSize);
ASSERT_EQUAL_TOL(expected, energy2-energy1, 1e-4);
ASSERT_EQUAL_TOL(expected, energy1-energy2, 1e-4);
// Now modify half the particles to be different, and see if it is still correct.
......@@ -648,11 +648,11 @@ void testDispersionCorrection() {
numType2++;
}
int numType1 = numParticles-numType2;
nonbonded->setUseDispersionCorrection(false);
nonbonded->setUseDispersionCorrection(true);
context.reinitialize();
context.setPositions(positions);
energy1 = context.getState(State::Energy).getPotentialEnergy();
nonbonded->setUseDispersionCorrection(true);
nonbonded->setUseDispersionCorrection(false);
context.reinitialize();
context.setPositions(positions);
energy2 = context.getState(State::Energy).getPotentialEnergy();
......@@ -667,7 +667,7 @@ void testDispersionCorrection() {
term1 /= (numParticles*(numParticles+1))/2;
term2 /= (numParticles*(numParticles+1))/2;
expected = 8*M_PI*numParticles*numParticles*(term1-term2)/(boxSize*boxSize*boxSize);
ASSERT_EQUAL_TOL(expected, energy2-energy1, 1e-4);
ASSERT_EQUAL_TOL(expected, energy1-energy2, 1e-4);
}
int main() {
......
platforms/opencl/tests/TestOpenCLNonbondedForce.cpp
View file @ dd1a959b
......@@ -636,14 +636,14 @@ void testDispersionCorrection() {
Context context(system, integrator, platform);
context.setPositions(positions);
double energy1 = context.getState(State::Energy).getPotentialEnergy();
nonbonded->setUseDispersionCorrection(true);
nonbonded->setUseDispersionCorrection(false);
context.reinitialize();
context.setPositions(positions);
double energy2 = context.getState(State::Energy).getPotentialEnergy();
double term1 = (0.5*pow(1.1, 12)/pow(cutoff, 9))/9;
double term2 = (0.5*pow(1.1, 6)/pow(cutoff, 3))/3;
double expected = 8*M_PI*numParticles*numParticles*(term1-term2)/(boxSize*boxSize*boxSize);
ASSERT_EQUAL_TOL(expected, energy2-energy1, 1e-4);
ASSERT_EQUAL_TOL(expected, energy1-energy2, 1e-4);
// Now modify half the particles to be different, and see if it is still correct.
......@@ -653,11 +653,11 @@ void testDispersionCorrection() {
numType2++;
}
int numType1 = numParticles-numType2;
nonbonded->setUseDispersionCorrection(false);
nonbonded->setUseDispersionCorrection(true);
context.reinitialize();
context.setPositions(positions);
energy1 = context.getState(State::Energy).getPotentialEnergy();
nonbonded->setUseDispersionCorrection(true);
nonbonded->setUseDispersionCorrection(false);
context.reinitialize();
context.setPositions(positions);
energy2 = context.getState(State::Energy).getPotentialEnergy();
......@@ -672,7 +672,7 @@ void testDispersionCorrection() {
term1 /= (numParticles*(numParticles+1))/2;
term2 /= (numParticles*(numParticles+1))/2;
expected = 8*M_PI*numParticles*numParticles*(term1-term2)/(boxSize*boxSize*boxSize);
ASSERT_EQUAL_TOL(expected, energy2-energy1, 1e-4);
ASSERT_EQUAL_TOL(expected, energy1-energy2, 1e-4);
}
int main() {
......
platforms/reference/tests/TestReferenceNonbondedForce.cpp
View file @ dd1a959b
......@@ -384,14 +384,14 @@ void testDispersionCorrection() {
Context context(system, integrator, platform);
context.setPositions(positions);
double energy1 = context.getState(State::Energy).getPotentialEnergy();
nonbonded->setUseDispersionCorrection(true);
nonbonded->setUseDispersionCorrection(false);
context.reinitialize();
context.setPositions(positions);
double energy2 = context.getState(State::Energy).getPotentialEnergy();
double term1 = (0.5*pow(1.1, 12)/pow(cutoff, 9))/9;
double term2 = (0.5*pow(1.1, 6)/pow(cutoff, 3))/3;
double expected = 8*M_PI*numParticles*numParticles*(term1-term2)/(boxSize*boxSize*boxSize);
ASSERT_EQUAL_TOL(expected, energy2-energy1, 1e-4);
ASSERT_EQUAL_TOL(expected, energy1-energy2, 1e-4);
// Now modify half the particles to be different, and see if it is still correct.
......@@ -401,11 +401,11 @@ void testDispersionCorrection() {
numType2++;
}
int numType1 = numParticles-numType2;
nonbonded->setUseDispersionCorrection(false);
nonbonded->setUseDispersionCorrection(true);
context.reinitialize();
context.setPositions(positions);
energy1 = context.getState(State::Energy).getPotentialEnergy();
nonbonded->setUseDispersionCorrection(true);
nonbonded->setUseDispersionCorrection(false);
context.reinitialize();
context.setPositions(positions);
energy2 = context.getState(State::Energy).getPotentialEnergy();
......@@ -420,7 +420,7 @@ void testDispersionCorrection() {
term1 /= (numParticles*(numParticles+1))/2;
term2 /= (numParticles*(numParticles+1))/2;
expected = 8*M_PI*numParticles*numParticles*(term1-term2)/(boxSize*boxSize*boxSize);
ASSERT_EQUAL_TOL(expected, energy2-energy1, 1e-4);
ASSERT_EQUAL_TOL(expected, energy1-energy2, 1e-4);
}
int main() {
......
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