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. 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 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 OpenMD{
  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<RealType> 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(); 
    }            
    
    bool isMetal() {
      return atomType_->isMetal();
    }

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

#endif //PRIMITIVES_ATOM_HPP
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter
File size:	3908 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 Atom.hpp
44			* @author tlin
45			* @date 10/22/2004
46			* @version 1.0
47			*/
48	gezelter	2
49	gezelter	246	#ifndef PRIMITIVES_ATOM_HPP
50			#define PRIMITIVES_ATOM_HPP
51	gezelter	2
52	tim	3	#include "primitives/StuntDouble.hpp"
53	gezelter	246	#include "types/AtomType.hpp"
54	gezelter	2
55	gezelter	1390	namespace OpenMD{
56	gezelter	507	class Atom : public StuntDouble {
57			public:
58			Atom(AtomType* at);
59	gezelter	1211
60	gezelter	507	virtual std::string getType() {return atomType_->getName();}
61	gezelter	1211
62	gezelter	507	/**
63			* Returns the inertia tensor of this stuntdouble
64			* @return the inertia tensor of this stuntdouble
65			*/
66			virtual Mat3x3d getI();
67	gezelter	1211
68	gezelter	507	/**
69			* Returns the gradient of this stuntdouble
70			* @return the inertia tensor of this stuntdouble
71			*/
72	tim	963	virtual std::vector<RealType> getGrad();
73	gezelter	1211
74	gezelter	507	virtual void accept(BaseVisitor* v);
75	gezelter	1211
76	gezelter	507	/**
77			* Returns the AtomType of this Atom.
78			* @return the atom type of this atom
79			*/
80			AtomType* getAtomType() {
81			return atomType_;
82			}
83	gezelter	1211
84	gezelter	507	//forward functions of AtomType class
85	gezelter	1211	bool isCharge() {
86	gezelter	507	return atomType_->isCharge();
87			}
88	gezelter	1211
89			bool isDirectional() {
90	gezelter	507	return atomType_->isDirectional();
91			}
92	gezelter	1211
93			bool isDipole() {
94	gezelter	507	return atomType_->isDipole();
95			}
96	gezelter	2
97	gezelter	1211	bool isQudrapole() {
98	gezelter	507	return atomType_->isQuadrupole();
99			}
100	gezelter	1211
101			bool isMultipole() {
102	gezelter	507	return atomType_->isMultipole();
103			}
104	gezelter	1211
105			bool isGayBerne() {
106	gezelter	507	return atomType_->isGayBerne();
107			}
108	gezelter	246
109	gezelter	1211	bool isSticky() {
110	gezelter	507	return atomType_->isSticky();
111			}
112	gezelter	2
113	gezelter	1211	bool isShape() {
114	gezelter	507	return atomType_->isShape();
115			}
116	gezelter	1211
117	chuckv	1306	bool isMetal() {
118			return atomType_->isMetal();
119			}
120
121	gezelter	507	int getIdent() {
122			return atomType_->getIdent();
123			}
124	gezelter	1211
125	gezelter	507	protected:
126			AtomType* atomType_;
127			};
128	gezelter	1211
129	gezelter	1390	}//namespace OpenMD
130	gezelter	2
131	gezelter	246	#endif //PRIMITIVES_ATOM_HPP