| 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); |