--- trunk/src/brains/SimInfo.cpp 2005/11/02 20:36:15 709 +++ trunk/src/brains/SimInfo.cpp 2005/11/08 13:32:06 720 @@ -54,7 +54,7 @@ #include "primitives/Molecule.hpp" #include "UseTheForce/fCutoffPolicy.h" #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" -#include "UseTheForce/DarkSide/fScreeningMethod.h" +#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h" #include "UseTheForce/doForces_interface.h" #include "UseTheForce/DarkSide/electrostatic_interface.h" #include "UseTheForce/notifyCutoffs_interface.h" @@ -529,12 +529,12 @@ namespace oopse { //usePBC and useRF are from simParams int usePBC = simParams_->getUsePeriodicBoundaryConditions(); int useRF; - int useDW; + int useSF; std::string myMethod; // set the useRF logical useRF = 0; - useDW = 0; + useSF = 0; if (simParams_->haveElectrostaticSummationMethod()) { @@ -543,8 +543,8 @@ namespace oopse { if (myMethod == "REACTION_FIELD") { useRF=1; } else { - if (myMethod == "SHIFTED_POTENTIAL") { - useDW = 1; + if (myMethod == "SHIFTED_FORCE") { + useSF = 1; } } } @@ -613,8 +613,8 @@ 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); + temp = useSF; + MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD); #endif @@ -631,7 +631,7 @@ namespace oopse { fInfo_.SIM_uses_Shapes = useShape; fInfo_.SIM_uses_FLARB = useFLARB; fInfo_.SIM_uses_RF = useRF; - fInfo_.SIM_uses_DampedWolf = useDW; + fInfo_.SIM_uses_SF = useSF; if( myMethod == "REACTION_FIELD") { @@ -945,8 +945,8 @@ namespace oopse { } } - if (simParams_->haveScreeningMethod()) { - std::string myScreen = simParams_->getScreeningMethod(); + if (simParams_->haveElectrostaticScreeningMethod()) { + std::string myScreen = simParams_->getElectrostaticScreeningMethod(); toUpper(myScreen); if (myScreen == "UNDAMPED") { sm = UNDAMPED; @@ -958,17 +958,18 @@ namespace oopse { sprintf( painCave.errMsg, "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used.", alphaVal); painCave.isFatal = 0; - simError(); - } else { - // throw error - sprintf( painCave.errMsg, - "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); - painCave.isFatal = 1; simError(); } + } else { + // throw error + sprintf( painCave.errMsg, + "SimInfo error: Unknown electrostaticScreeningMethod. (Input file specified %s .)\n\telectrostaticScreeningMethod must be one of: \"undamped\" or \"damped\".", myScreen.c_str() ); + painCave.isFatal = 1; + simError(); } } } + // let's pass some summation method variables to fortran setElectrostaticSummationMethod( &esm ); setScreeningMethod( &sm );