--- trunk/OOPSE-2.0/src/io/LennardJonesAtomTypesSectionParser.cpp 2005/04/15 22:04:00 2204 +++ trunk/OOPSE-2.0/src/io/LennardJonesAtomTypesSectionParser.cpp 2005/12/07 23:00:26 2498 @@ -40,12 +40,13 @@ */ #include "io/LennardJonesAtomTypesSectionParser.hpp" +#include "io/ForceFieldOptions.hpp" #include "types/AtomType.hpp" #include "UseTheForce/ForceField.hpp" #include "utils/simError.h" namespace oopse { - LennardJonesAtomTypesSectionParser::LennardJonesAtomTypesSectionParser() { + LennardJonesAtomTypesSectionParser::LennardJonesAtomTypesSectionParser(ForceFieldOptions& options) : options_(options) { setSectionName("LennardJonesAtomTypes"); } @@ -70,7 +71,10 @@ namespace oopse { ljParam.epsilon = tokenizer.nextTokenAsDouble(); ljParam.sigma = tokenizer.nextTokenAsDouble(); ljParam.soft_pot = 0; - + + ljParam.epsilon *= options_.getEnergyUnitScaling(); + ljParam.sigma *= options_.getDistanceUnitScaling(); + if (tokenizer.hasMoreTokens()) { std::string pot_type = tokenizer.nextToken(); if (pot_type == "soft") {