--- trunk/src/brains/SimInfo.cpp 2005/09/15 00:14:35 598 +++ trunk/src/brains/SimInfo.cpp 2005/09/16 16:07:39 603 @@ -465,7 +465,7 @@ namespace oopse { /** @deprecate */ int isError = 0; - setupCoulombicCorrection( isError ); + setupElectrostaticSummationMethod( isError ); if(isError){ sprintf( painCave.errMsg, @@ -522,7 +522,6 @@ namespace oopse { int useElectrostatics = 0; //usePBC and useRF are from simParams int usePBC = simParams_->getPBC(); - int useRF = simParams_->getUseRF(); //loop over all of the atom types for (i = atomTypes.begin(); i != atomTypes.end(); ++i) { @@ -585,15 +584,6 @@ 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); - - temp = useUW; - MPI_Allreduce(&temp, &useUW, 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; @@ -608,7 +598,6 @@ 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) { @@ -870,39 +859,39 @@ namespace oopse { notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp); } - void SimInfo::setupCoulombicCorrection( int isError ) { + void SimInfo::setupElectrostaticSummationMethod( int isError ) { int errorOut; - int cc = NONE; + int esm = NONE; double alphaVal; errorOut = isError; - if (simParams_->haveCoulombicCorrection()) { - std::string myCorrection = simParams_->getCoulombicCorrection(); - if (myCorrection == "NONE") { - cc = NONE; + if (simParams_->haveElectrostaticSummationMethod()) { + std::string myCorrection = simParams_->getElectrostaticSummationMethod(); + if (myMethod == "NONE") { + esm = NONE; } else { - if (myCorrection == "UNDAMPED_WOLF") { - cc = UNDAMPED_WOLF; + if (myMethod == "UNDAMPED_WOLF") { + esm = UNDAMPED_WOLF; } else { - if (myCorrection == "WOLF") { - cc = WOLF; + if (myMethod == "DAMPED_WOLF") { + esm = WOLF; if (!simParams_->haveDampingAlpha()) { //throw error sprintf( painCave.errMsg, - "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Wolf Coulombic Correction.", simParams_->getDampingAlpha()); + "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", simParams_->getDampingAlpha()); painCave.isFatal = 0; simError(); } alphaVal = simParams_->getDampingAlpha(); } else { - if (myCorrection == "REACTION_FIELD") { - cc = REACTION_FIELD; + if (myMethod == "REACTION_FIELD") { + esm = REACTION_FIELD; } else { // throw error sprintf( painCave.errMsg, - "SimInfo error: Unknown coulombicCorrection. (Input file specified %s .)\n\tcoulombicCorrection must be one of: \"none\", \"undamped_wolf\", \"wolf\", or \"reaction_field\".", myCorrection.c_str() ); + "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.c_str() ); painCave.isFatal = 1; simError(); } @@ -910,7 +899,7 @@ namespace oopse { } } } - initFortranFF( &fInfo_.SIM_uses_RF, &cc, &alphaVal, &errorOut ); + initFortranFF( &fInfo_.SIM_uses_RF, &esm, &alphaVal, &errorOut ); } void SimInfo::addProperty(GenericData* genData) {