# | Line 916 | Line 916 | void SimSetup::gatherInfo(void){ | |
---|---|---|
916 | painCave.isFatal = 1; | |
917 | simError(); | |
918 | } | |
919 | < | |
920 | < | // get the ensemble |
919 | > | if (globals->haveForceFieldVariant()) { |
920 | > | strcpy(forcefield_variant, globals->getForceFieldVariant()); |
921 | > | has_forcefield_variant = 1; |
922 | > | } |
923 | > | |
924 | > | // get the ensemble |
925 | ||
926 | strcpy(ensemble, globals->getEnsemble()); | |
927 | ||
# | Line 1514 | Line 1518 | void SimSetup::createFF(void){ | |
1518 | void SimSetup::createFF(void){ | |
1519 | switch (ffCase){ | |
1520 | case FF_DUFF: | |
1521 | < | the_ff = new DUFF(); |
1521 | > | the_ff = new DUFF(); |
1522 | break; | |
1523 | ||
1524 | case FF_LJ: | |
# | Line 1522 | Line 1526 | void SimSetup::createFF(void){ | |
1526 | break; | |
1527 | ||
1528 | case FF_EAM: | |
1529 | < | the_ff = new EAM_FF(); |
1529 | > | if (has_forcefield_variant) |
1530 | > | the_ff = new EAM_FF(forcefield_variant); |
1531 | > | else |
1532 | > | the_ff = new EAM_FF(); |
1533 | break; | |
1534 | ||
1535 | case FF_H2O: | |
# | Line 1536 | Line 1543 | void SimSetup::createFF(void){ | |
1543 | simError(); | |
1544 | } | |
1545 | ||
1546 | + | |
1547 | #ifdef IS_MPI | |
1548 | strcpy(checkPointMsg, "ForceField creation successful"); | |
1549 | MPIcheckPoint(); | |
# | Line 1812 | Line 1820 | void SimSetup::makeIntegrator(void){ | |
1820 | void SimSetup::makeIntegrator(void){ | |
1821 | int k; | |
1822 | ||
1823 | < | NVE<RealIntegrator>* myNVE = NULL; |
1824 | < | NVT<RealIntegrator>* myNVT = NULL; |
1825 | < | NPTi<NPT<RealIntegrator> >* myNPTi = NULL; |
1826 | < | NPTf<NPT<RealIntegrator> >* myNPTf = NULL; |
1827 | < | NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL; |
1823 | > | NVE<Integrator<BaseIntegrator> >* myNVE = NULL; |
1824 | > | NVT<Integrator<BaseIntegrator> >* myNVT = NULL; |
1825 | > | NPTi<NPT<Integrator<BaseIntegrator> > >* myNPTi = NULL; |
1826 | > | NPTf<NPT<Integrator<BaseIntegrator> > >* myNPTf = NULL; |
1827 | > | NPTxyz<NPT<Integrator<BaseIntegrator> > >* myNPTxyz = NULL; |
1828 | ||
1829 | for (k = 0; k < nInfo; k++){ | |
1830 | switch (ensembleCase){ |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |