Commit b12bd24c authored by Peter Eastman's avatar Peter Eastman
Browse files

Modified TestCudaGBSAOBCForce to make atoms closer together

parent 5bce6143
......@@ -144,7 +144,7 @@ void testForce(int numParticles, NonbondedForce::NonbondedMethod method) {
nonbonded->setCutoffDistance(3.0);
int grid = (int) floor(0.5+pow(numParticles, 1.0/3.0));
if (method == NonbondedForce::CutoffPeriodic) {
double boxSize = (grid+1)*2.0;
double boxSize = (grid+1)*1.1;
nonbonded->setPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
}
system.addForce(gbsa);
......@@ -159,7 +159,7 @@ void testForce(int numParticles, NonbondedForce::NonbondedMethod method) {
for (int i = 0; i < grid; i++)
for (int j = 0; j < grid; j++)
for (int k = 0; k < grid; k++)
positions[i*grid*grid+j*grid+k] = Vec3(i*2.0, j*2.0, k*2.0);
positions[i*grid*grid+j*grid+k] = Vec3(i*1.1, j*1.1, k*1.1);
for (int i = 0; i < numParticles; ++i)
positions[i] = positions[i] + Vec3(0.5*genrand_real2(), 0.5*genrand_real2(), 0.5*genrand_real2());
context.setPositions(positions);
......@@ -206,7 +206,7 @@ int main() {
try {
testSingleParticle();
testCutoffAndPeriodic();
for (int i = 2; i < 11; i++) {
for (int i = 5; i < 11; i++) {
testForce(i*i*i, NonbondedForce::NoCutoff);
testForce(i*i*i, NonbondedForce::CutoffNonPeriodic);
testForce(i*i*i, NonbondedForce::CutoffPeriodic);
......
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