--- trunk/src/brains/SimInfo.cpp 2005/11/01 19:14:27 705 +++ trunk/src/brains/SimInfo.cpp 2005/11/02 20:36:15 709 @@ -54,6 +54,7 @@ #include "primitives/Molecule.hpp" #include "UseTheForce/fCutoffPolicy.h" #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h" +#include "UseTheForce/DarkSide/fScreeningMethod.h" #include "UseTheForce/doForces_interface.h" #include "UseTheForce/DarkSide/electrostatic_interface.h" #include "UseTheForce/notifyCutoffs_interface.h" @@ -542,7 +543,7 @@ namespace oopse { if (myMethod == "REACTION_FIELD") { useRF=1; } else { - if (myMethod == "DAMPED_WOLF") { + if (myMethod == "SHIFTED_POTENTIAL") { useDW = 1; } } @@ -906,6 +907,7 @@ namespace oopse { int errorOut; int esm = NONE; + int sm = UNDAMPED; double alphaVal; double dielectric; @@ -919,35 +921,58 @@ namespace oopse { if (myMethod == "NONE") { esm = NONE; } else { - if (myMethod == "UNDAMPED_WOLF") { - esm = UNDAMPED_WOLF; - } else { - if (myMethod == "DAMPED_WOLF") { - esm = DAMPED_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 Damped Wolf Method.", alphaVal); - painCave.isFatal = 0; - simError(); - } - } else { - if (myMethod == "REACTION_FIELD") { - esm = REACTION_FIELD; + if (myMethod == "SWITCHING_FUNCTION") { + esm = SWITCHING_FUNCTION; + } else { + if (myMethod == "SHIFTED_POTENTIAL") { + esm = SHIFTED_POTENTIAL; + } else { + if (myMethod == "SHIFTED_FORCE") { + esm = SHIFTED_FORCE; } else { - // throw error - sprintf( painCave.errMsg, - "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(); - } - } + if (myMethod == "REACTION_FIELD") { + esm = REACTION_FIELD; + } else { + // throw error + sprintf( painCave.errMsg, + "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"shifted_potential\", \"shifted_force\", or \"reaction_field\".", myMethod.c_str() ); + painCave.isFatal = 1; + simError(); + } + } + } } } } + + if (simParams_->haveScreeningMethod()) { + std::string myScreen = simParams_->getScreeningMethod(); + toUpper(myScreen); + if (myScreen == "UNDAMPED") { + sm = UNDAMPED; + } else { + if (myScreen == "DAMPED") { + sm = DAMPED; + 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.", 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(); + } + } + } + } // let's pass some summation method variables to fortran setElectrostaticSummationMethod( &esm ); - setDampedWolfAlpha( &alphaVal ); + setScreeningMethod( &sm ); + setDampingAlpha( &alphaVal ); setReactionFieldDielectric( &dielectric ); initFortranFF( &esm, &errorOut ); }