--- trunk/OOPSE-2.0/src/types/AtomType.hpp 2004/10/22 22:54:15 1637 +++ trunk/OOPSE-2.0/src/types/AtomType.hpp 2004/10/26 22:25:19 1652 @@ -1,11 +1,15 @@ #ifndef TYPES_ATOMTYPE_HPP #define TYPES_ATOMTYPE_HPP +#include + #include "utils/PropertyMap.hpp" #define __C #include "types/AtomTypeProperties.h" #include "UseTheForce/DarkSide/atype_interface.h" +using namespace std; + namespace oopse { /** * @class AtomType @@ -19,7 +23,7 @@ namespace oopse { public: AtomType(); - ~AtomType(); + virtual ~AtomType(){ }; /** * Finishes off the AtomType by communicating the logical portions of the * structure to the Fortran atype module @@ -32,8 +36,8 @@ namespace oopse { void setIdent(int id) {atp.ident = id;} int getIdent() {return atp.ident;} - void setName(char* n) {name = strdup(n);} - char* getName() {return name;} + void setName(string n) {name = n;} + string getName() {return name;} void setLennardJones() { atp.is_LennardJones = 1; } bool isLennardJones() { return atp.is_LennardJones; } @@ -47,13 +51,19 @@ namespace oopse { void setCharge() { atp.is_Charge = 1; atp.is_Electrostatic = 1;} bool isCharge() { return atp.is_Charge; } + bool isDirectional() { return atp.is_Directional; } + bool isDipole() { return atp.is_Dipole; } + bool isGayBerne() { return atp.is_GayBerne; } + bool isSticky() { return atp.is_Sticky; } + bool isShape() { return atp.is_Shape; } + PropertyMap properties; protected: AtomTypeProperties atp; double mass; - char* name; + string name; }; }