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, 9 months ago) by tim
File size:	1026 byte(s)
Log Message:	add EAM AtomType Section Parser
#	User	Rev	Content
1	gezelter	1632	#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	gezelter	1634	Mat3x3d getI() {return I;}
21			void setI(Mat3x3d theI) {I = theI;}
22	gezelter	1632
23	gezelter	1634	void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1; }
24	gezelter	1632
25	gezelter	1634	void setGayBerne() { atp.is_GayBerne = 1; }
26	gezelter	1632
27	gezelter	1634	void setSticky() { atp.is_Sticky = 1; }
28
29			void setShape() { atp.is_Shape = 1;}
30	gezelter	1652
31	tim	1769	virtual void complete();
32
33	gezelter	1632	private:
34
35	gezelter	1634	Mat3x3d I;
36	gezelter	1632
37			};
38	tim	1765
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	gezelter	1632	}
52			#endif