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 setSplitDipole() { atp.is_SplitDipole = 1; 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:	2094
Committed:	Wed Mar 9 14:26:15 2005 UTC (19 years, 4 months ago) by gezelter
File size:	3481 byte(s)
Log Message:	added splitDipole and fixed quadrupole stuff
#	User	Rev	Content
1	gezelter	2094	/*
2	gezelter	1930	* 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	gezelter	1632	#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	gezelter	1930	/**
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	gezelter	1632
58	gezelter	1930	public:
59	gezelter	1632
60	gezelter	1930	DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
61	gezelter	1632
62	gezelter	1930	Mat3x3d getI() {return I;}
63	gezelter	1634
64	gezelter	1930	void setI(Mat3x3d theI) {I = theI;}
65	gezelter	1652
66	gezelter	1930	RotMat3x3d getElectroBodyFrame() {
67			return electroBodyFrame_;
68			}
69
70			void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) {
71			electroBodyFrame_ =electroBodyFrame;
72			}
73
74	gezelter	2094	void setDipole() { atp.is_Dipole = 1; }
75			void setSplitDipole() { atp.is_SplitDipole = 1; atp.is_Dipole=1;}
76	gezelter	1930	void setQuadrupole() { atp.is_Quadrupole = 1; }
77	gezelter	2094	void setGayBerne() { atp.is_GayBerne = 1; }
78			void setSticky() { atp.is_Sticky = 1; }
79			void setShape() { atp.is_Shape = 1;}
80	gezelter	1930
81			virtual void complete();
82
83			private:
84
85			Mat3x3d I;
86			RotMat3x3d electroBodyFrame_;
87			};
88
89
90			struct StickyParam {
91			double w0;
92			double v0;
93			double v0p;
94			double rl;
95			double ru;
96			double rlp;
97			double rup;
98			};
99
100			typedef SimpleTypeData<StickyParam> StickyParamGenericData;
101
102			typedef SimpleTypeData<Vector3d> Vector3dGenericData;
103
104	gezelter	1632	}
105			#endif