Commit 7629ea48 authored by Michael Sherman's avatar Michael Sherman
Browse files

Minor fixes to some recent changes that prevented compilation (Mark looked at...

Minor fixes to some recent changes that prevented compilation (Mark looked at these). This code still has never been tested, at least on Windows.
parent 5d3447eb
......@@ -176,7 +176,7 @@ void BrookCalcNonbondedForceKernel::initialize( const System& system, const Nonb
// Go through the exclusions.
std::vector<std::set<int> >& exclusions(_numberOfParticles);
std::vector<std::set<int> > exclusions(_numberOfParticles);
std::vector<int> nb14s;
for (int i = 0; i < force.getNumExceptions(); i++) {
int particle1, particle2;
......@@ -184,7 +184,6 @@ void BrookCalcNonbondedForceKernel::initialize( const System& system, const Nonb
force.getExceptionParameters(i, particle1, particle2, chargeProd, sigma, epsilon);
exclusions[particle1].insert(particle2);
exclusions[particle2].insert(particle1);
exclusions.push_back(pair<int, int>(particle1, particle2));
if (chargeProd != 0.0 || epsilon != 0.0)
nb14s.push_back(i);
}
......@@ -212,7 +211,7 @@ void BrookCalcNonbondedForceKernel::initialize( const System& system, const Nonb
*
* @param system System reference
* @param force HarmonicLJ14Force reference
*
* @param nb14s which of the exceptions need to be calculated
*/
void BrookCalcNonbondedForceKernel::initialize14Interactions( const System& system, const NonbondedForce& force, const std::vector<int>& nb14s ){
......
......@@ -63,9 +63,10 @@ class BrookCalcNonbondedForceKernel : public CalcNonbondedForceKernel {
*
* @param system the System this kernel will be applied to
* @param force the NonbondedForce this kernel will be used for
* @param nb14s which of the exceptions need to be calculated
*/
void initialize14Interactions( const System& system, const NonbondedForce& force );
void initialize14Interactions( const System& system, const NonbondedForce& force, const std::vector<int>& nb14s );
/**
* Execute the kernel to calculate the forces.
......
......@@ -215,7 +215,7 @@ void testBrookExclusionsAnd14( FILE* log ){
NonbondedForce* nonbonded = new NonbondedForce();
for (int i = 0; i < numberOfParticles; i++) {
system.addParticle(1.0);
nonbonded->addParticle(0, 1.5, 0)
nonbonded->addParticle(0, 1.5, 0);
}
vector<pair<int, int> > bonds;
bonds.push_back(pair<int, int>(0, 1));
......
......@@ -156,7 +156,7 @@ static OpenMMContext* testObcForceSetup( int numParticles, int brookContext, FIL
System* system = new System();
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
system->addParticle(1.0);
LangevinIntegrator* integrator = new LangevinIntegrator(0, 0.1, 0.01);
GBSAOBCForce* forceField = new GBSAOBCForce();
......@@ -284,7 +284,7 @@ static OpenMMContext* testObcForceFileSetup( std::string fileName, int brookCont
System* system = new System();
for (int i = 0; i < numberOfParticles; i++)
system.addParticle(1.0);
system->addParticle(1.0);
GBSAOBCForce* forceField = new GBSAOBCForce();
vector<Vec3> positions(numberOfParticles);
......
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