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Commit c742d7ff authored by Peter Eastman's avatar Peter Eastman
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Expanded test cases for CustomGBForce

parent bcc6216d
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Showing with 16 additions and 14 deletions
platforms/opencl/tests/TestOpenCLCustomGBForce.cpp
View file @ c742d7ff
...@@ -210,6 +210,7 @@ void testPositionDependence() { ...@@ -210,6 +210,7 @@ void testPositionDependence() {
force->addComputedValue("a", "r", CustomGBForce::ParticlePair); force->addComputedValue("a", "r", CustomGBForce::ParticlePair);
force->addComputedValue("b", "a+y", CustomGBForce::SingleParticle); force->addComputedValue("b", "a+y", CustomGBForce::SingleParticle);
force->addEnergyTerm("b*z", CustomGBForce::SingleParticle); force->addEnergyTerm("b*z", CustomGBForce::SingleParticle);
force->addEnergyTerm("b1+b2", CustomGBForce::ParticlePair); // = 2*r+y1+y2
force->addParticle(vector<double>()); force->addParticle(vector<double>());
force->addParticle(vector<double>()); force->addParticle(vector<double>());
system.addForce(force); system.addForce(force);
...@@ -225,15 +226,15 @@ void testPositionDependence() { ...@@ -225,15 +226,15 @@ void testPositionDependence() {
const vector<Vec3>& forces = state.getForces(); const vector<Vec3>& forces = state.getForces();
Vec3 delta = positions[0]-positions[1]; Vec3 delta = positions[0]-positions[1];
double r = sqrt(delta.dot(delta)); double r = sqrt(delta.dot(delta));
double energy = 0; double energy = 2*r+positions[0][1]+positions[1][1];
for (int j = 0; j < 2; j++) for (int j = 0; j < 2; j++)
energy += positions[j][2]*(r+positions[j][1]); energy += positions[j][2]*(r+positions[j][1]);
Vec3 force1(-positions[0][2]*delta[0]/r-positions[1][2]*delta[0]/r, Vec3 force1(-(1+positions[0][2])*delta[0]/r-(1+positions[1][2])*delta[0]/r,
-positions[0][2]*(delta[1]/r+1)-positions[1][2]*delta[1]/r, -(1+positions[0][2])*delta[1]/r-positions[0][2]-(1+positions[1][2])*delta[1]/r-1,
-positions[0][2]*delta[2]/r-(r+positions[0][1])-positions[1][2]*delta[2]/r); -(1+positions[0][2])*delta[2]/r-(r+positions[0][1])-(1+positions[1][2])*delta[2]/r);
Vec3 force2(positions[0][2]*delta[0]/r+positions[1][2]*delta[0]/r, Vec3 force2((1+positions[0][2])*delta[0]/r+(1+positions[1][2])*delta[0]/r,
positions[0][2]*delta[1]/r+positions[1][2]*(delta[1]/r-1), (1+positions[0][2])*delta[1]/r+(1+positions[1][2])*delta[1]/r-positions[1][2]-1,
positions[0][2]*delta[2]/r+positions[1][2]*delta[2]/r-(r+positions[1][1])); (1+positions[0][2])*delta[2]/r+(1+positions[1][2])*delta[2]/r-(r+positions[1][1]));
ASSERT_EQUAL_VEC(force1, forces[0], 1e-4); ASSERT_EQUAL_VEC(force1, forces[0], 1e-4);
ASSERT_EQUAL_VEC(force2, forces[1], 1e-4); ASSERT_EQUAL_VEC(force2, forces[1], 1e-4);
ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), 0.02); ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), 0.02);
......
platforms/reference/tests/TestReferenceCustomGBForce.cpp
View file @ c742d7ff
...@@ -212,6 +212,7 @@ void testPositionDependence() { ...@@ -212,6 +212,7 @@ void testPositionDependence() {
force->addComputedValue("a", "r", CustomGBForce::ParticlePair); force->addComputedValue("a", "r", CustomGBForce::ParticlePair);
force->addComputedValue("b", "a+y", CustomGBForce::SingleParticle); force->addComputedValue("b", "a+y", CustomGBForce::SingleParticle);
force->addEnergyTerm("b*z", CustomGBForce::SingleParticle); force->addEnergyTerm("b*z", CustomGBForce::SingleParticle);
force->addEnergyTerm("b1+b2", CustomGBForce::ParticlePair); // = 2*r+y1+y2
force->addParticle(vector<double>()); force->addParticle(vector<double>());
force->addParticle(vector<double>()); force->addParticle(vector<double>());
system.addForce(force); system.addForce(force);
...@@ -227,15 +228,15 @@ void testPositionDependence() { ...@@ -227,15 +228,15 @@ void testPositionDependence() {
const vector<Vec3>& forces = state.getForces(); const vector<Vec3>& forces = state.getForces();
Vec3 delta = positions[0]-positions[1]; Vec3 delta = positions[0]-positions[1];
double r = sqrt(delta.dot(delta)); double r = sqrt(delta.dot(delta));
double energy = 0; double energy = 2*r+positions[0][1]+positions[1][1];
for (int j = 0; j < 2; j++) for (int j = 0; j < 2; j++)
energy += positions[j][2]*(r+positions[j][1]); energy += positions[j][2]*(r+positions[j][1]);
Vec3 force1(-positions[0][2]*delta[0]/r-positions[1][2]*delta[0]/r, Vec3 force1(-(1+positions[0][2])*delta[0]/r-(1+positions[1][2])*delta[0]/r,
-positions[0][2]*(delta[1]/r+1)-positions[1][2]*delta[1]/r, -(1+positions[0][2])*delta[1]/r-positions[0][2]-(1+positions[1][2])*delta[1]/r-1,
-positions[0][2]*delta[2]/r-(r+positions[0][1])-positions[1][2]*delta[2]/r); -(1+positions[0][2])*delta[2]/r-(r+positions[0][1])-(1+positions[1][2])*delta[2]/r);
Vec3 force2(positions[0][2]*delta[0]/r+positions[1][2]*delta[0]/r, Vec3 force2((1+positions[0][2])*delta[0]/r+(1+positions[1][2])*delta[0]/r,
positions[0][2]*delta[1]/r+positions[1][2]*(delta[1]/r-1), (1+positions[0][2])*delta[1]/r+(1+positions[1][2])*delta[1]/r-positions[1][2]-1,
positions[0][2]*delta[2]/r+positions[1][2]*delta[2]/r-(r+positions[1][1])); (1+positions[0][2])*delta[2]/r+(1+positions[1][2])*delta[2]/r-(r+positions[1][1]));
ASSERT_EQUAL_VEC(force1, forces[0], 1e-4); ASSERT_EQUAL_VEC(force1, forces[0], 1e-4);
ASSERT_EQUAL_VEC(force2, forces[1], 1e-4); ASSERT_EQUAL_VEC(force2, forces[1], 1e-4);
ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), 0.02); ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), 0.02);
......
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