--- trunk/src/brains/SimInfo.cpp 2006/09/21 18:25:17 1045 +++ trunk/src/brains/SimInfo.cpp 2006/09/22 22:19:59 1050 @@ -783,21 +783,6 @@ namespace oopse { fInfo_.SIM_uses_SF = useSF; fInfo_.SIM_uses_SP = useSP; fInfo_.SIM_uses_BoxDipole = useBoxDipole; - - if( myMethod == "REACTION_FIELD") { - - if (simParams_->haveDielectric()) { - fInfo_.dielect = simParams_->getDielectric(); - } else { - sprintf(painCave.errMsg, - "SimSetup Error: No Dielectric constant was set.\n" - "\tYou are trying to use Reaction Field without" - "\tsetting a dielectric constant!\n"); - painCave.isFatal = 1; - simError(); - } - } - } void SimInfo::setupFortranSim() { @@ -1075,7 +1060,6 @@ namespace oopse { RealType dielectric; errorOut = isError; - dielectric = simParams_->getDielectric(); if (simParams_->haveElectrostaticSummationMethod()) { std::string myMethod = simParams_->getElectrostaticSummationMethod(); @@ -1092,8 +1076,17 @@ namespace oopse { if (myMethod == "SHIFTED_FORCE") { esm = SHIFTED_FORCE; } else { - if (myMethod == "REACTION_FIELD") { + if (myMethod == "REACTION_FIELD") { esm = REACTION_FIELD; + dielectric = simParams_->getDielectric(); + if (!simParams_->haveDielectric()) { + // throw warning + sprintf( painCave.errMsg, + "SimInfo warning: dielectric was not specified in the input file\n\tfor the reaction field correction method.\n" + "\tA default value of %f will be used for the dielectric.\n", dielectric); + painCave.isFatal = 0; + simError(); + } } else { // throw error sprintf( painCave.errMsg,