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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
/**
 * @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 OpenMD{
  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<RealType> getGrad();
    
    virtual void accept(BaseVisitor* v);
    
  protected:
    RotMat3x3d electroBodyFrame_; // body fixed standard eletrostatic frame
  };  
}//namespace OpenMD
#endif //PRIMITIVES_DIRECTIONALATOM_HPP
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/primitives/DirectionalAtom.hpp*
File size:	3787 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* 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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	246	*/
41
42			/**
43			* @file DirectionalAtom.hpp
44			* @author tlin
45			* @date 10/23/2004
46			* @version 1.0
47			*/
48	gezelter	2
49	gezelter	246	#ifndef PRIMITIVES_DIRECTIONALATOM_HPP
50			#define PRIMITIVES_DIRECTIONALATOM_HPP
51	gezelter	2
52	tim	3	#include "primitives/Atom.hpp"
53	gezelter	246	#include "types/DirectionalAtomType.hpp"
54	gezelter	1390	namespace OpenMD{
55	gezelter	507	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	1211
64	gezelter	507	/**
65			* Sets the previous rotation matrix of this stuntdouble
66			* @param a new rotation matrix
67			*/
68			virtual void setPrevA(const RotMat3x3d& a);
69	gezelter	1211
70	gezelter	507	/**
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	1211
76	gezelter	507	/**
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	1211
84	gezelter	507	/**
85			* Left multiple rotation matrix by another rotation matrix
86			* @param m a rotation matrix
87			*/
88			void rotateBy(const RotMat3x3d& m);
89	gezelter	1211
90	gezelter	507	/**
91			* Returns the gradient of this stuntdouble
92			* @return the gradient of this stuntdouble
93			*/
94	tim	963	virtual std::vector<RealType> getGrad();
95	gezelter	1211
96	gezelter	507	virtual void accept(BaseVisitor* v);
97	gezelter	1211
98	gezelter	507	protected:
99	gezelter	1211	RotMat3x3d electroBodyFrame_; // body fixed standard eletrostatic frame
100			};
101	gezelter	1390	}//namespace OpenMD
102	gezelter	246	#endif //PRIMITIVES_DIRECTIONALATOM_HPP