--- trunk/src/UseTheForce/ForceField.cpp 2005/04/15 22:04:00 507 +++ trunk/src/UseTheForce/ForceField.cpp 2006/05/17 21:51:42 963 @@ -50,6 +50,8 @@ #include "UseTheForce/ForceField.hpp" #include "utils/simError.h" #include "UseTheForce/DarkSide/atype_interface.h" +#include "UseTheForce/DarkSide/fForceOptions_interface.h" +#include "UseTheForce/DarkSide/switcheroo_interface.h" namespace oopse { ForceField::ForceField() { @@ -67,6 +69,7 @@ namespace oopse { ForceField::~ForceField() { deleteAtypes(); + deleteSwitch(); } AtomType* ForceField::getAtomType(const std::string &at) { @@ -186,10 +189,10 @@ namespace oopse { return torsionTypeCont_.add(keys, torsionType); } - double ForceField::getRcutFromAtomType(AtomType* at) { + RealType ForceField::getRcutFromAtomType(AtomType* at) { /**@todo */ GenericData* data; - double rcut = 0.0; + RealType rcut = 0.0; if (at->isLennardJones()) { data = at->getPropertyByName("LennardJones"); @@ -252,4 +255,9 @@ namespace oopse { } + void ForceField::setFortranForceOptions(){ + ForceOptions theseFortranOptions; + forceFieldOptions_.makeFortranOptions(theseFortranOptions); + setfForceOptions(&theseFortranOptions); + } } //end namespace oopse