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; }
    ~DirectionalAtomType();

    /**
     * Finishes off the DirectionalAtomType by communicating the
     * logical portions of the structure to the Fortran atype module
     */
    void    complete();
        
    Matrix3x3d getI() {return I;}
    void       setI(Matrix3x3d theI) {I = theI;}

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

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

    void       setShape() { atp.is_Shape = 1;}
    bool       isShape()  { return atp.is_Shape; }
                
  private:
    
    Matrix3x3d I;
    
  };
}
#endif
Revision:	1632
Committed:	Fri Oct 22 20:21:36 2004 UTC (19 years, 8 months ago) by gezelter
File size:	1151 byte(s)
Log Message:	More on AtomType and DirectionalAtomType
#	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			~DirectionalAtomType();
20
21			/**
22			* Finishes off the DirectionalAtomType by communicating the
23			* logical portions of the structure to the Fortran atype module
24			*/
25			void complete();
26
27			Matrix3x3d getI() {return I;}
28			void setI(Matrix3x3d theI) {I = theI;}
29
30			void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1;}
31			bool isDipole() { return atp.is_Dipole; }
32
33			void setGayBerne() { atp.is_GayBerne = 1; }
34			bool isGayBerne() { return atp.is_GayBerne; }
35
36			void setShape() { atp.is_Shape = 1;}
37			bool isShape() { return atp.is_Shape; }
38
39			private:
40
41			Matrix3x3d I;
42
43			};
44			}
45			#endif