src/types/AtomType.hpp

#ifndef TYPES_ATOMTYPE_HPP
#define TYPES_ATOMTYPE_HPP

#include <string>

#include "utils/PropertyMap.hpp"
#define __C
#include "types/AtomTypeProperties.h"
#include "UseTheForce/DarkSide/atype_interface.h"

using namespace std;

namespace oopse {
  /**
   * @class AtomType
   * AtomType is what OOPSE looks to for unchanging data about an atom.
   * Things that belong to AtomType are universal properties (i.e. does
   * this atom have a Charge?  What is it's mass?)  Dynamic properties of
   * an atom are not intended to be properties of an atom type
   */
  class AtomType{
    
  public:
    
    AtomType();
    virtual ~AtomType(){ };
    /**
     * Finishes off the AtomType by communicating the logical portions of the
     * structure to the Fortran atype module
     */
    void    complete();
    
    void    setMass(double m) { mass = m; }
    double  getMass(void) { return mass; }

    void    setIdent(int id) {atp.ident = id;}
    int     getIdent() {return atp.ident;}

    void    setName(string n) {name = n;}
    string  getName() {return name;}
    
    void    setLennardJones() { atp.is_LennardJones = 1; }
    bool    isLennardJones()  { return atp.is_LennardJones; }
    
    void    setElectrostatic() { atp.is_Electrostatic = 1; }
    bool    isElectrostatic()  { return atp.is_Electrostatic; }
             
    void    setEAM() { atp.is_EAM = 1; }
    bool    isEAM()  { return atp.is_EAM; }
        
    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;
    string name;
    
  };
}
#endif
Revision:	1652
Committed:	Tue Oct 26 22:25:19 2004 UTC (19 years, 8 months ago) by gezelter
File size:	1963 byte(s)
Log Message:	Making ShapeType into a ShapeAtomType, fixing some isXXX
#	User	Rev	Content
1	gezelter	1631	#ifndef TYPES_ATOMTYPE_HPP
2			#define TYPES_ATOMTYPE_HPP
3
4	gezelter	1652	#include <string>
5
6	gezelter	1631	#include "utils/PropertyMap.hpp"
7			#define __C
8			#include "types/AtomTypeProperties.h"
9			#include "UseTheForce/DarkSide/atype_interface.h"
10
11	gezelter	1652	using namespace std;
12
13	gezelter	1631	namespace oopse {
14			/**
15			* @class AtomType
16			* AtomType is what OOPSE looks to for unchanging data about an atom.
17			* Things that belong to AtomType are universal properties (i.e. does
18			* this atom have a Charge? What is it's mass?) Dynamic properties of
19			* an atom are not intended to be properties of an atom type
20			*/
21			class AtomType{
22
23			public:
24
25			AtomType();
26	gezelter	1652	virtual ~AtomType(){ };
27	gezelter	1631	/**
28			* Finishes off the AtomType by communicating the logical portions of the
29			* structure to the Fortran atype module
30			*/
31			void complete();
32
33			void setMass(double m) { mass = m; }
34			double getMass(void) { return mass; }
35
36			void setIdent(int id) {atp.ident = id;}
37			int getIdent() {return atp.ident;}
38	gezelter	1632
39	gezelter	1652	void setName(string n) {name = n;}
40			string getName() {return name;}
41	gezelter	1631
42			void setLennardJones() { atp.is_LennardJones = 1; }
43			bool isLennardJones() { return atp.is_LennardJones; }
44
45			void setElectrostatic() { atp.is_Electrostatic = 1; }
46			bool isElectrostatic() { return atp.is_Electrostatic; }
47	gezelter	1632
48	gezelter	1631	void setEAM() { atp.is_EAM = 1; }
49			bool isEAM() { return atp.is_EAM; }
50	gezelter	1632
51	gezelter	1631	void setCharge() { atp.is_Charge = 1; atp.is_Electrostatic = 1;}
52			bool isCharge() { return atp.is_Charge; }
53	gezelter	1632
54	gezelter	1652	bool isDirectional() { return atp.is_Directional; }
55			bool isDipole() { return atp.is_Dipole; }
56			bool isGayBerne() { return atp.is_GayBerne; }
57			bool isSticky() { return atp.is_Sticky; }
58			bool isShape() { return atp.is_Shape; }
59
60	gezelter	1632	PropertyMap properties;
61
62	gezelter	1634	protected:
63	gezelter	1631
64			AtomTypeProperties atp;
65			double mass;
66	gezelter	1652	string name;
67	gezelter	1631
68			};
69			}
70			#endif