src/primitives/Atom.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 Atom.hpp
 * @author    tlin
 * @date  10/22/2004
 * @version 1.0
 */ 

#ifndef PRIMITIVES_ATOM_HPP
#define PRIMITIVES_ATOM_HPP

#include "primitives/StuntDouble.hpp"
#include "types/AtomType.hpp"

namespace oopse{
    class Atom : public StuntDouble {
        public:
            Atom(AtomType* at);

            virtual std::string getType() {return atomType_->getName();}
        
            /**
             * Returns the inertia tensor of this stuntdouble
             * @return the inertia tensor of this stuntdouble
             */ 
            virtual Mat3x3d getI();

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

            virtual void accept(BaseVisitor* v);

            /** 
             * Returns the AtomType of this Atom.
             * @return the atom type of this atom
             */
            AtomType* getAtomType() {
                return atomType_;
            }
            
            //forward  functions of AtomType class
            bool    isCharge()  {
                return atomType_->isCharge(); 
            }
            
            bool    isDirectional() {
                return atomType_->isDirectional(); 
            }

            bool    isDipole()  { 
                return atomType_->isDipole(); 
            }

            bool    isQudrapole()  { 
                return atomType_->isQuadrupole(); 
            }
            
            bool    isMultipole()  { 
                return atomType_->isMultipole(); 
            }
            
            bool    isGayBerne()  {
                return atomType_->isGayBerne(); 
            }
            
            bool    isSticky()  { 
                return atomType_->isSticky(); 
            }

            bool    isShape()  { 
                return atomType_->isShape(); 
            }            

            int getIdent() {
                return atomType_->getIdent();
            }
            
        protected:
            AtomType* atomType_;
    };

}//namepace oopse

#endif //PRIMITIVES_ATOM_HPP
Revision:	246
Committed:	Wed Jan 12 22:41:40 2005 UTC (20 years, 9 months ago) by gezelter
File size:	4270 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 Atom.hpp
44	* @author tlin
45	* @date 10/22/2004
46	* @version 1.0
47	*/
48
49	#ifndef PRIMITIVES_ATOM_HPP
50	#define PRIMITIVES_ATOM_HPP
51
52	#include "primitives/StuntDouble.hpp"
53	#include "types/AtomType.hpp"
54
55	namespace oopse{
56	class Atom : public StuntDouble {
57	public:
58	Atom(AtomType* at);
59
60	virtual std::string getType() {return atomType_->getName();}
61
62	/**
63	* Returns the inertia tensor of this stuntdouble
64	* @return the inertia tensor of this stuntdouble
65	*/
66	virtual Mat3x3d getI();
67
68	/**
69	* Returns the gradient of this stuntdouble
70	* @return the inertia tensor of this stuntdouble
71	*/
72	virtual std::vector<double> getGrad();
73
74	virtual void accept(BaseVisitor* v);
75
76	/**
77	* Returns the AtomType of this Atom.
78	* @return the atom type of this atom
79	*/
80	AtomType* getAtomType() {
81	return atomType_;
82	}
83
84	//forward functions of AtomType class
85	bool isCharge() {
86	return atomType_->isCharge();
87	}
88
89	bool isDirectional() {
90	return atomType_->isDirectional();
91	}
92
93	bool isDipole() {
94	return atomType_->isDipole();
95	}
96
97	bool isQudrapole() {
98	return atomType_->isQuadrupole();
99	}
100
101	bool isMultipole() {
102	return atomType_->isMultipole();
103	}
104
105	bool isGayBerne() {
106	return atomType_->isGayBerne();
107	}
108
109	bool isSticky() {
110	return atomType_->isSticky();
111	}
112
113	bool isShape() {
114	return atomType_->isShape();
115	}
116
117	int getIdent() {
118	return atomType_->getIdent();
119	}
120
121	protected:
122	AtomType* atomType_;
123	};
124
125	}//namepace oopse
126
127	#endif //PRIMITIVES_ATOM_HPP