342 |
|
} |
343 |
|
|
344 |
|
if (simParams->haveForceFieldFileName()) { |
345 |
+ |
std::cout<< simParams->getForceFieldFileName() << "\n"; |
346 |
|
ff->setForceFieldFileName(simParams->getForceFieldFileName()); |
347 |
|
} |
348 |
|
|
778 |
|
startingIndex += numIntegrableObjectsPerMol[i]; |
779 |
|
} |
780 |
|
|
780 |
– |
std::cerr << "nGIO = " << info->getNGlobalIntegrableObjects() << "\n"; |
781 |
|
std::vector<StuntDouble*> IOIndexToIntegrableObject(info->getNGlobalIntegrableObjects(), (StuntDouble*)NULL); |
782 |
|
for (mol = info->beginMolecule(mi); mol != NULL; mol = info->nextMolecule(mi)) { |
783 |
|
int myGlobalIndex = mol->getGlobalIndex(); |
784 |
|
int globalIO = startingIOIndexForMol[myGlobalIndex]; |
785 |
– |
std::cerr << "myGlobalIndex = " << myGlobalIndex << " globalIO = " << globalIO << "\n"; |
785 |
|
for (StuntDouble* integrableObject = mol->beginIntegrableObject(ioi); integrableObject != NULL; |
786 |
|
integrableObject = mol->nextIntegrableObject(ioi)) { |
787 |
|
integrableObject->setGlobalIntegrableObjectIndex(globalIO); |