--- trunk/OOPSE/libmdtools/SimSetup.cpp 2004/06/04 03:15:31 1234 +++ trunk/OOPSE/libmdtools/SimSetup.cpp 2004/07/16 16:29:44 1330 @@ -916,8 +916,12 @@ void SimSetup::gatherInfo(void){ painCave.isFatal = 1; simError(); } - - // get the ensemble + if (globals->haveForceFieldVariant()) { + strcpy(forcefield_variant, globals->getForceFieldVariant()); + has_forcefield_variant = 1; + } + + // get the ensemble strcpy(ensemble, globals->getEnsemble()); @@ -1514,7 +1518,7 @@ void SimSetup::createFF(void){ void SimSetup::createFF(void){ switch (ffCase){ case FF_DUFF: - the_ff = new DUFF(); + the_ff = new DUFF(); break; case FF_LJ: @@ -1522,7 +1526,10 @@ void SimSetup::createFF(void){ break; case FF_EAM: - the_ff = new EAM_FF(); + if (has_forcefield_variant) + the_ff = new EAM_FF(forcefield_variant); + else + the_ff = new EAM_FF(); break; case FF_H2O: @@ -1536,6 +1543,7 @@ void SimSetup::createFF(void){ simError(); } + #ifdef IS_MPI strcpy(checkPointMsg, "ForceField creation successful"); MPIcheckPoint(); @@ -1812,11 +1820,11 @@ void SimSetup::makeIntegrator(void){ void SimSetup::makeIntegrator(void){ int k; - NVE* myNVE = NULL; - NVT* myNVT = NULL; - NPTi >* myNPTi = NULL; - NPTf >* myNPTf = NULL; - NPTxyz >* myNPTxyz = NULL; + NVE >* myNVE = NULL; + NVT >* myNVT = NULL; + NPTi > >* myNPTi = NULL; + NPTf > >* myNPTf = NULL; + NPTxyz > >* myNPTxyz = NULL; for (k = 0; k < nInfo; k++){ switch (ensembleCase){