| # | Line 116 | Line 116 | SimInfo* SimCreator::createSim(const std::string & md | |
|---|---|---|
| 116 | simError(); | |
| 117 | } | |
| 118 | ||
| 119 | + | if (simParams->haveForceFieldFileName()) { |
| 120 | + | ff->setForceFieldFileName(simParams->getForceFieldFileName()); |
| 121 | + | } |
| 122 | + | |
| 123 | std::string forcefieldFileName; | |
| 124 | forcefieldFileName = ff->getForceFieldFileName(); | |
| 125 | ||
| # | Line 547 | Line 551 | void SimCreator::setGlobalIndex(SimInfo *info) { | |
| 551 | beginCutoffGroupIndex += NumCutoffGroupsInProc[i]; | |
| 552 | } | |
| 553 | ||
| 554 | + | //rigidbody's index begins right after atom's |
| 555 | + | beginRigidBodyIndex += info->getNGlobalAtoms(); |
| 556 | #endif | |
| 557 | ||
| 558 | for(mol = info->beginMolecule(mi); mol != NULL; | |
| – | Removed lines |
| + | Added lines |
| < | Changed lines |
| > | Changed lines |