src/types/AtomType.hpp

#ifndef TYPES_ATOMTYPE_HPP
#define TYPES_ATOMTYPE_HPP

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

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();
    ~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(char* n) {strcpy(name, n);}
    char*   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; }

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