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:	246
Committed:	Wed Jan 12 22:41:40 2005 UTC (20 years, 9 months ago) by gezelter
File size:	4153 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	/**
43	* @file DirectionalAtom.hpp
44	* @author tlin
45	* @date 10/23/2004
46	* @version 1.0
47	*/
48
49	#ifndef PRIMITIVES_DIRECTIONALATOM_HPP
50	#define PRIMITIVES_DIRECTIONALATOM_HPP
51
52	#include "primitives/Atom.hpp"
53	#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
64	/**
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
76	/**
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
84	/**
85	* Left multiple rotation matrix by another rotation matrix
86	* @param m a rotation matrix
87	*/
88	void rotateBy(const RotMat3x3d& m);
89
90
91	/**
92	* Returns the gradient of this stuntdouble
93	* @return the gradient of this stuntdouble
94	*/
95	virtual std::vector<double> getGrad();
96
97	virtual void accept(BaseVisitor* v);
98
99	protected:
100	Mat3x3d inertiaTensor_; /*< inertial tensor /
101	RotMat3x3d electroBodyFrame_; /*< body fixed standard eletrostatic frame /
102	};
103
104	}//namepace oopse
105
106	#endif //PRIMITIVES_DIRECTIONALATOM_HPP