Commit a0a0cac3 authored by Lee-Ping Wang's avatar Lee-Ping Wang
Browse files

Rolled back "list sorting" change but kept commented debug printout

parent 68593ba6
...@@ -1829,19 +1829,18 @@ void CudaCalcCustomNonbondedForceKernel::initialize(const System& system, const ...@@ -1829,19 +1829,18 @@ void CudaCalcCustomNonbondedForceKernel::initialize(const System& system, const
exclusionList[particle1].push_back(particle2); exclusionList[particle1].push_back(particle2);
exclusionList[particle2].push_back(particle1); exclusionList[particle2].push_back(particle1);
} }
// LPW Sort the exclusion list. In JDC's 2012-10 program, // In JDC's 2012-10 program, the exclusionList can be out of order while the atomExclusions are in order,
// the exclusionList can be out of order while the atomExclusions are in order, // causing OpenMM to throw an exception. Keeping debug printout for now.
// causing OpenMM to throw an exception. /*
for (int i = 0; i < numParticles; i++) { for (int i = 0; i < numParticles; i++) {
stable_sort(exclusionList[i].begin(), exclusionList[i].end()); stable_sort(exclusionList[i].begin(), exclusionList[i].end());
/*
printf("Exclusion list for particle %i is: ",i); printf("Exclusion list for particle %i is: ",i);
for (int j = 0; j < (int) exclusionList[i].size() ; j++) { for (int j = 0; j < (int) exclusionList[i].size() ; j++) {
printf(" %i",exclusionList[i][j]); printf(" %i",exclusionList[i][j]);
} }
printf("\n"); printf("\n");
*/
} }
*/
params->setParameterValues(paramVector); params->setParameterValues(paramVector);
// Record the tabulated functions. // Record the tabulated functions.
......
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