--- trunk/src/UseTheForce/ForceField.cpp 2010/05/10 17:28:26 1442 +++ branches/development/src/UseTheForce/ForceField.cpp 2010/12/29 19:59:21 1532 @@ -51,26 +51,19 @@ #include "UseTheForce/ForceField.hpp" #include "utils/simError.h" #include "utils/Tuple.hpp" -#include "UseTheForce/DarkSide/atype_interface.h" -#include "UseTheForce/DarkSide/fForceOptions_interface.h" -#include "UseTheForce/DarkSide/switcheroo_interface.h" namespace OpenMD { ForceField::ForceField() { + char* tempPath; tempPath = getenv("FORCE_PARAM_PATH"); - + if (tempPath == NULL) { - ffPath_ = "ORNULL(FRC_PATH)"; + //convert a macro from compiler to a string in c++ + STR_DEFINE(ffPath_, FRC_PATH ); } else { ffPath_ = tempPath; } - } - - - ForceField::~ForceField() { - deleteAtypes(); - deleteSwitch(); } AtomType* ForceField::getAtomType(const std::string &at) { @@ -629,9 +622,4 @@ namespace OpenMD { return ffStream; } - void ForceField::setFortranForceOptions(){ - ForceOptions theseFortranOptions; - forceFieldOptions_.makeFortranOptions(theseFortranOptions); - setfForceOptions(&theseFortranOptions); - } } //end namespace OpenMD