--- branches/new-templateless/OOPSE/libmdtools/SimSetup.cpp 2003/10/31 18:28:53 848 +++ branches/new-templateless/OOPSE/libmdtools/SimSetup.cpp 2003/10/31 21:06:47 849 @@ -1307,31 +1307,38 @@ 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){ - case NVE_ENS: - if (globals->haveZconstraints()){ - setupZConstraint(info[k]); - myNVE = new ZConstraint >(&(info[k]), the_ff); - } - else{ - myNVE = new NVE(&(info[k]), the_ff); - } + case NVE_ENS: + if (globals->haveZconstraints()){ + std::cerr << "ZConstraint is temporarily disabled\n"; + + // setupZConstraint(info[k]); + // myNVE = new ZConstraint >(&(info[k]), the_ff); + } + +// else{ + myNVE = new NVE(&(info[k]), the_ff); +// } + info->the_integrator = myNVE; break; + + case NVT_ENS: + if (globals->haveZconstraints()){ - case NVT_ENS: - if (globals->haveZconstraints()){ - setupZConstraint(info[k]); - myNVT = new ZConstraint >(&(info[k]), the_ff); - } + std::cerr << "ZConstraint is temporarily disabled\n"; + +// setupZConstraint(info[k]); +// myNVT = new ZConstraint >(&(info[k]), the_ff); + } else myNVT = new NVT(&(info[k]), the_ff);