Commit 643ea90e authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

Added test for GBVIForce w/ Born radii switching

parent 6c15e603
......@@ -91,7 +91,7 @@ void testSingleParticle() {
ASSERT_EQUAL_TOL((bornEnergy+nonpolarEnergy), state.getPotentialEnergy(), 0.01);
}
void testEnergyEthane() {
void testEnergyEthane( int applyBornRadiiScaling ) {
ReferencePlatform platform;
const int numParticles = 8;
......@@ -140,6 +140,11 @@ void testEnergyEthane() {
(void) fprintf( stderr, "Applying GB/VI\n" );
}
GBVIForce* forceField = new GBVIForce();
if( applyBornRadiiScaling ){
forceField->setBornRadiusScalingMethod( GBVIForce::QuinticSpline );
} else {
forceField->setBornRadiusScalingMethod( GBVIForce::NoScaling );
}
for( int i = 0; i < numParticles; i++ ){
system.addParticle(1.0);
forceField->addParticle( H_charge, H_radius, H_gamma);
......@@ -251,7 +256,8 @@ void testEnergyEthane() {
int main() {
try {
testSingleParticle();
testEnergyEthane();
testEnergyEthane( 0 );
testEnergyEthane( 1 );
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
......
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