src/types/DirectionalAtomType.hpp

 /*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#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;}

        RotMat3x3d getElectroBodyFrame() {
            return electroBodyFrame_;
        }

        void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) {
            electroBodyFrame_ =electroBodyFrame;
        }

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

        void setQuadrupole() { atp.is_Quadrupole = 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;
        RotMat3x3d electroBodyFrame_;
};


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

typedef SimpleTypeData<StickyParam> StickyParamGenericData;

typedef SimpleTypeData<Vector3d> Vector3dGenericData;
  
}
#endif
Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	3424 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	#ifndef TYPES_DIRECTIONALATOMTYPE_HPP
43	#define TYPES_DIRECTIONALATOMTYPE_HPP
44
45	#include "types/AtomType.hpp"
46	#include "math/SquareMatrix3.hpp"
47
48	namespace oopse {
49
50	/**
51	* @class DirectionalAtomType
52	*
53	* DirectionalAtomType is what OOPSE looks to for unchanging data
54	* about a directional atoms.
55	*/
56	class DirectionalAtomType : public AtomType {
57
58	public:
59
60	DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
61
62	Mat3x3d getI() {return I;}
63
64	void setI(Mat3x3d theI) {I = theI;}
65
66	RotMat3x3d getElectroBodyFrame() {
67	return electroBodyFrame_;
68	}
69
70	void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) {
71	electroBodyFrame_ =electroBodyFrame;
72	}
73
74	void setDipole() { atp.is_Dipole = 1; }
75
76	void setQuadrupole() { atp.is_Quadrupole = 1; }
77
78	void setGayBerne() { atp.is_GayBerne = 1; }
79
80	void setSticky() { atp.is_Sticky = 1; }
81
82	void setShape() { atp.is_Shape = 1;}
83
84	virtual void complete();
85
86	private:
87
88	Mat3x3d I;
89	RotMat3x3d electroBodyFrame_;
90	};
91
92
93	struct StickyParam {
94	double w0;
95	double v0;
96	double v0p;
97	double rl;
98	double ru;
99	double rlp;
100	double rup;
101	};
102
103	typedef SimpleTypeData<StickyParam> StickyParamGenericData;
104
105	typedef SimpleTypeData<Vector3d> Vector3dGenericData;
106
107	}
108	#endif