--- trunk/OOPSE-4/src/UseTheForce/EAM_FF.cpp 2005/04/12 17:12:27 2169 +++ trunk/OOPSE-4/src/UseTheForce/EAM_FF.cpp 2005/04/15 22:04:00 2204 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -58,7 +58,7 @@ EAM_FF::EAM_FF(){ #include "utils/simError.h" namespace oopse { -EAM_FF::EAM_FF(){ + EAM_FF::EAM_FF(){ //set default force field filename setForceFieldFileName("EAM.frc"); @@ -84,9 +84,9 @@ EAM_FF::EAM_FF(){ spMan_.push_back(new BendTypesSectionParser()); spMan_.push_back(new TorsionTypesSectionParser()); -} + } -void EAM_FF::parse(const std::string& filename) { + void EAM_FF::parse(const std::string& filename) { ifstrstream* ffStream; ffStream = openForceFieldFile(filename); @@ -96,47 +96,47 @@ void EAM_FF::parse(const std::string& filename) { AtomType* at; for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { - at->makeFortranAtomType(); + at->makeFortranAtomType(); } for (at = atomTypeCont_.beginType(i); at != NULL; at = atomTypeCont_.nextType(i)) { - at->complete(); + at->complete(); } delete ffStream; -} + } -double EAM_FF::getRcutFromAtomType(AtomType* at){ + double EAM_FF::getRcutFromAtomType(AtomType* at){ double rcut = 0.0; if (at->isEAM()) { - GenericData* data = at->getPropertyByName("EAM"); - if (data != NULL) { - EAMParamGenericData* eamData = dynamic_cast(data); + GenericData* data = at->getPropertyByName("EAM"); + if (data != NULL) { + EAMParamGenericData* eamData = dynamic_cast(data); - if (eamData != NULL) { + if (eamData != NULL) { - EAMParam& eamParam = eamData->getData(); - rcut = eamParam.rcut; - } else { - sprintf( painCave.errMsg, - "Can not cast GenericData to EAMParam\n"); - painCave.severity = OOPSE_ERROR; - painCave.isFatal = 1; - simError(); - } - } else { - sprintf( painCave.errMsg, "Can not find EAM Parameters\n"); - painCave.severity = OOPSE_ERROR; - painCave.isFatal = 1; - simError(); - } + EAMParam& eamParam = eamData->getData(); + rcut = eamParam.rcut; + } else { + sprintf( painCave.errMsg, + "Can not cast GenericData to EAMParam\n"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } + } else { + sprintf( painCave.errMsg, "Can not find EAM Parameters\n"); + painCave.severity = OOPSE_ERROR; + painCave.isFatal = 1; + simError(); + } } else { - rcut = ForceField::getRcutFromAtomType(at); + rcut = ForceField::getRcutFromAtomType(at); } return rcut; -} + } EAM_FF::~EAM_FF(){ // We need to clean up the fortran side so we don't have bad things happen if