src/primitives/DirectionalAtom.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.
 */
 
/**
 * @file DirectionalAtom.hpp
 * @author    tlin
 * @date  10/23/2004
 * @version 1.0
 */ 

#ifndef PRIMITIVES_DIRECTIONALATOM_HPP
#define PRIMITIVES_DIRECTIONALATOM_HPP

#include "primitives/Atom.hpp"
#include "types/DirectionalAtomType.hpp"
namespace oopse{
    class DirectionalAtom : public Atom {
        public:
            DirectionalAtom(DirectionalAtomType* dAtomType);
            /**
             * Returns the inertia tensor of this stuntdouble
             * @return the inertia tensor of this stuntdouble
             */ 
            virtual Mat3x3d getI();            

           /**
             * Sets  the previous rotation matrix of this stuntdouble
             * @param a  new rotation matrix 
             */         
           virtual void setPrevA(const RotMat3x3d& a);
           
           /**
             * Sets  the current rotation matrix of this stuntdouble
             * @param a  new rotation matrix 
             */         
            virtual void setA(const RotMat3x3d& a);

           /**
             * Sets  the rotation matrix of this stuntdouble in specified snapshot
             * @param a rotation matrix to be set 
             * @param snapshotNo 
             * @see #getA
             */         
            virtual void setA(const RotMat3x3d& a, int snapshotNo);

            /** 
             * Left multiple rotation matrix by another rotation matrix 
             * @param m a rotation matrix
             */
            void rotateBy(const RotMat3x3d& m);
            

            /**
             * Returns the gradient of this stuntdouble
             * @return the gradient of this stuntdouble
             */ 
            virtual std::vector<double> getGrad();

            virtual void accept(BaseVisitor* v);
                
        protected:
            Mat3x3d inertiaTensor_;                             /**< inertial tensor */    
            RotMat3x3d electroBodyFrame_;               /**< body fixed standard eletrostatic frame */
    };

}//namepace oopse

#endif //PRIMITIVES_DIRECTIONALATOM_HPP
Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	4153 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	/*
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			/**
43			* @file DirectionalAtom.hpp
44			* @author tlin
45			* @date 10/23/2004
46			* @version 1.0
47			*/
48	gezelter	1490
49	gezelter	1930	#ifndef PRIMITIVES_DIRECTIONALATOM_HPP
50			#define PRIMITIVES_DIRECTIONALATOM_HPP
51	gezelter	1490
52	tim	1492	#include "primitives/Atom.hpp"
53	gezelter	1930	#include "types/DirectionalAtomType.hpp"
54			namespace oopse{
55			class DirectionalAtom : public Atom {
56			public:
57			DirectionalAtom(DirectionalAtomType* dAtomType);
58			/**
59			* Returns the inertia tensor of this stuntdouble
60			* @return the inertia tensor of this stuntdouble
61			*/
62			virtual Mat3x3d getI();
63	gezelter	1490
64	gezelter	1930	/**
65			* Sets the previous rotation matrix of this stuntdouble
66			* @param a new rotation matrix
67			*/
68			virtual void setPrevA(const RotMat3x3d& a);
69
70			/**
71			* Sets the current rotation matrix of this stuntdouble
72			* @param a new rotation matrix
73			*/
74			virtual void setA(const RotMat3x3d& a);
75	gezelter	1490
76	gezelter	1930	/**
77			* Sets the rotation matrix of this stuntdouble in specified snapshot
78			* @param a rotation matrix to be set
79			* @param snapshotNo
80			* @see #getA
81			*/
82			virtual void setA(const RotMat3x3d& a, int snapshotNo);
83	gezelter	1490
84	gezelter	1930	/**
85			* Left multiple rotation matrix by another rotation matrix
86			* @param m a rotation matrix
87			*/
88			void rotateBy(const RotMat3x3d& m);
89
90	gezelter	1490
91	gezelter	1930	/**
92			* Returns the gradient of this stuntdouble
93			* @return the gradient of this stuntdouble
94			*/
95			virtual std::vector<double> getGrad();
96	gezelter	1490
97	gezelter	1930	virtual void accept(BaseVisitor* v);
98
99			protected:
100			Mat3x3d inertiaTensor_; /*< inertial tensor /
101			RotMat3x3d electroBodyFrame_; /*< body fixed standard eletrostatic frame /
102			};
103	gezelter	1490
104	gezelter	1930	}//namepace oopse
105	gezelter	1490
106	gezelter	1930	#endif //PRIMITIVES_DIRECTIONALATOM_HPP