--- trunk/src/brains/SimInfo.cpp 2005/10/19 19:24:40 691 +++ trunk/src/brains/SimInfo.cpp 2005/11/01 19:14:27 705 @@ -528,10 +528,12 @@ namespace oopse { //usePBC and useRF are from simParams int usePBC = simParams_->getUsePeriodicBoundaryConditions(); int useRF; + int useDW; std::string myMethod; // set the useRF logical useRF = 0; + useDW = 0; if (simParams_->haveElectrostaticSummationMethod()) { @@ -539,6 +541,10 @@ namespace oopse { toUpper(myMethod); if (myMethod == "REACTION_FIELD") { useRF=1; + } else { + if (myMethod == "DAMPED_WOLF") { + useDW = 1; + } } } @@ -606,6 +612,9 @@ namespace oopse { temp = useRF; MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); + temp = useDW; + MPI_Allreduce(&temp, &useDW, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); + #endif fInfo_.SIM_uses_PBC = usePBC; @@ -621,6 +630,7 @@ namespace oopse { fInfo_.SIM_uses_Shapes = useShape; fInfo_.SIM_uses_FLARB = useFLARB; fInfo_.SIM_uses_RF = useRF; + fInfo_.SIM_uses_DampedWolf = useDW; if( myMethod == "REACTION_FIELD") { @@ -635,6 +645,7 @@ namespace oopse { simError(); } } + } void SimInfo::setupFortranSim() { @@ -824,10 +835,10 @@ namespace oopse { sprintf(painCave.errMsg, "SimCreator Warning: No value was set for switchingRadius.\n" "\tOOPSE will use a default value of\n" - "\t0.95 * cutoffRadius for the switchingRadius\n"); + "\t0.85 * cutoffRadius for the switchingRadius\n"); painCave.isFatal = 0; simError(); - rsw = 0.95 * rcut; + rsw = 0.85 * rcut; } else{ rsw = simParams_->getSwitchingRadius(); }