| # | Line 100 | Line 100 | void ForceFields::doForces( int calcPot, int calcStres | |
|---|---|---|
| 100 | for(i=0; i<entry_plug->n_mol; i++ ){ | |
| 101 | // CalcForces in molecules takes care of mapping rigid body coordinates | |
| 102 | // into atomic coordinates | |
| 103 | < | entry_plug->molecules[i].calcForces(); |
| 103 | > | entry_plug->molecules[i].calcForces(); |
| 104 | } | |
| 105 | ||
| 106 | #ifdef PROFILE | |
| # | Line 114 | Line 114 | void ForceFields::doForces( int calcPot, int calcStres | |
| 114 | trq = config->getTrqArray(); | |
| 115 | A = config->getAmatArray(); | |
| 116 | u_l = config->getUlArray(); | |
| 117 | < | rc = config->getRcArray(); |
| 117 | > | rc = config->getRcArray(); |
| 118 | massRatio = config->getMassRatioArray(); | |
| 119 | ||
| 120 | isError = 0; | |
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