--- trunk/src/UseTheForce/ForceField.hpp 2005/04/21 14:12:19 514 +++ trunk/src/UseTheForce/ForceField.hpp 2006/05/17 21:51:42 963 @@ -50,19 +50,18 @@ #ifndef USETHEFORCE_FORCEFIELD_HPP #define USETHEFORCE_FORCEFIELD_HPP -#define MK_STR(s) # s -#define STR_DEFINE(t, s) t = MK_STR(s) - +#include "config.h" #include #include #include "io/basic_ifstrstream.hpp" +#include "io/ForceFieldOptions.hpp" #include "utils/TypeContainer.hpp" #include "types/AtomType.hpp" #include "types/BondType.hpp" #include "types/BendType.hpp" #include "types/TorsionType.hpp" - +#include "UseTheForce/fForceOptions.h" namespace oopse { /** @@ -110,7 +109,7 @@ namespace oopse { //avoid make virtual function public //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley - virtual double getRcutFromAtomType(AtomType* at); + virtual RealType getRcutFromAtomType(AtomType* at); std::string getWildCard() { return wildCardAtomTypeName_; @@ -138,13 +137,17 @@ namespace oopse { ifstrstream* openForceFieldFile(const std::string& filename); + ForceFieldOptions& getForceFieldOptions() {return forceFieldOptions_;} + + void setFortranForceOptions(void); protected: AtomTypeContainer atomTypeCont_; BondTypeContainer bondTypeCont_; BendTypeContainer bendTypeCont_; TorsionTypeContainer torsionTypeCont_; - + ForceFieldOptions forceFieldOptions_; + private: std::string ffPath_;