--- trunk/OOPSE-3.0/src/brains/SimInfo.cpp 2005/09/18 20:45:38 2309 +++ trunk/OOPSE-3.0/src/brains/SimInfo.cpp 2005/09/19 23:21:46 2310 @@ -523,6 +523,14 @@ namespace oopse { int useElectrostatics = 0; //usePBC and useRF are from simParams int usePBC = simParams_->getPBC(); + int useRF; + + // set the useRF logical + std::string myMethod = simParams_->getElectrostaticSummationMethod(); + if (myMethod == "REACTION_FIELD") + useRF = 1; + else + useRF = 0; //loop over all of the atom types for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { @@ -584,6 +592,9 @@ namespace oopse { temp = useFLARB; MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); + + temp = useRF; + MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); #endif @@ -599,8 +610,9 @@ namespace oopse { fInfo_.SIM_uses_EAM = useEAM; fInfo_.SIM_uses_Shapes = useShape; fInfo_.SIM_uses_FLARB = useFLARB; + fInfo_.SIM_uses_RF = useRF; - if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) { + if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") { if (simParams_->haveDielectric()) { fInfo_.dielect = simParams_->getDielectric();