src/types/DirectionalAtomType.hpp

#ifndef TYPES_DIRECTIONALATOMTYPE_HPP
#define TYPES_DIRECTIONALATOMTYPE_HPP

#include "types/AtomType.hpp"
#include "math/SquareMatrix3.hpp"

namespace oopse {
  /**
   * @class DirectionalAtomType 
   *
   * DirectionalAtomType is what OOPSE looks to for unchanging data
   * about a directional atoms. 
   */
  class DirectionalAtomType : public AtomType {
    
  public:
    
    DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }

    Mat3x3d getI() {return I;}
    void    setI(Mat3x3d theI) {I = theI;}

    void    setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1; }

    void    setGayBerne() { atp.is_GayBerne = 1; }

    void    setSticky() { atp.is_Sticky = 1; }

    void    setShape() { atp.is_Shape = 1;}

    virtual void complete();
    
  private:
    
    Mat3x3d I;
    
  };


  struct StickyParam {
    double w0;
    double v0;
    double v0p;
    double rl;
    double ru;
    double rlp;
    double rup;
  };

  typedef SimpleTypeData<StickyParam> StickyParamGenericData;
}
#endif
Revision:	1769
Committed:	Tue Nov 23 06:03:47 2004 UTC (19 years, 7 months ago) by tim
File size:	1026 byte(s)
Log Message:	add EAM AtomType Section Parser
#	Content
1	#ifndef TYPES_DIRECTIONALATOMTYPE_HPP
2	#define TYPES_DIRECTIONALATOMTYPE_HPP
3
4	#include "types/AtomType.hpp"
5	#include "math/SquareMatrix3.hpp"
6
7	namespace oopse {
8	/**
9	* @class DirectionalAtomType
10	*
11	* DirectionalAtomType is what OOPSE looks to for unchanging data
12	* about a directional atoms.
13	*/
14	class DirectionalAtomType : public AtomType {
15
16	public:
17
18	DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
19
20	Mat3x3d getI() {return I;}
21	void setI(Mat3x3d theI) {I = theI;}
22
23	void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1; }
24
25	void setGayBerne() { atp.is_GayBerne = 1; }
26
27	void setSticky() { atp.is_Sticky = 1; }
28
29	void setShape() { atp.is_Shape = 1;}
30
31	virtual void complete();
32
33	private:
34
35	Mat3x3d I;
36
37	};
38
39
40	struct StickyParam {
41	double w0;
42	double v0;
43	double v0p;
44	double rl;
45	double ru;
46	double rlp;
47	double rup;
48	};
49
50	typedef SimpleTypeData<StickyParam> StickyParamGenericData;
51	}
52	#endif