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, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
/**
 * @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 isMultipole()  { 
      return atomType_->isMultipole(); 
    }
    
    bool isGayBerne()  {
      return atomType_->isGayBerne(); 
    }
            
    bool isSticky()  { 
      return atomType_->isSticky(); 
    }

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

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

    int getIdent() {
      return atomType_->getIdent();
    }
    
    RealType getChargeMass() {
      return chargeMass_;
    }

    void setChargeMass(RealType cm) {
      chargeMass_ = cm;
    }

  protected:
    AtomType* atomType_;
    RealType chargeMass_;
  };
  
}//namespace OpenMD

#endif //PRIMITIVES_ATOM_HPP
Revision:	1850
Committed:	Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
File size:	4146 byte(s)
Log Message:	Fixed a widespread typo in the license
#	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	gezelter	1850	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	gezelter	1665	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40			* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	gezelter	246	*/
42
43			/**
44			* @file Atom.hpp
45			* @author tlin
46			* @date 10/22/2004
47			* @version 1.0
48			*/
49	gezelter	2
50	gezelter	246	#ifndef PRIMITIVES_ATOM_HPP
51			#define PRIMITIVES_ATOM_HPP
52	gezelter	2
53	tim	3	#include "primitives/StuntDouble.hpp"
54	gezelter	246	#include "types/AtomType.hpp"
55	gezelter	2
56	gezelter	1390	namespace OpenMD{
57	gezelter	507	class Atom : public StuntDouble {
58			public:
59			Atom(AtomType* at);
60	gezelter	1211
61	gezelter	507	virtual std::string getType() {return atomType_->getName();}
62	gezelter	1211
63	gezelter	507	/**
64			* Returns the inertia tensor of this stuntdouble
65			* @return the inertia tensor of this stuntdouble
66			*/
67			virtual Mat3x3d getI();
68	gezelter	1211
69	gezelter	507	/**
70			* Returns the gradient of this stuntdouble
71			* @return the inertia tensor of this stuntdouble
72			*/
73	tim	963	virtual std::vector<RealType> getGrad();
74	gezelter	1211
75	gezelter	507	virtual void accept(BaseVisitor* v);
76	gezelter	1211
77	gezelter	507	/**
78			* Returns the AtomType of this Atom.
79			* @return the atom type of this atom
80			*/
81			AtomType* getAtomType() {
82			return atomType_;
83			}
84	gezelter	1211
85	gezelter	507	//forward functions of AtomType class
86	gezelter	1211	bool isCharge() {
87	gezelter	507	return atomType_->isCharge();
88			}
89	gezelter	1211
90			bool isDirectional() {
91	gezelter	507	return atomType_->isDirectional();
92			}
93	gezelter	1211
94			bool isDipole() {
95	gezelter	507	return atomType_->isDipole();
96			}
97	gezelter	1211
98			bool isMultipole() {
99	gezelter	507	return atomType_->isMultipole();
100			}
101	gezelter	1211
102			bool isGayBerne() {
103	gezelter	507	return atomType_->isGayBerne();
104			}
105	gezelter	246
106	gezelter	1211	bool isSticky() {
107	gezelter	507	return atomType_->isSticky();
108			}
109	gezelter	2
110	gezelter	1211	bool isShape() {
111	gezelter	507	return atomType_->isShape();
112			}
113	gezelter	1211
114	chuckv	1306	bool isMetal() {
115			return atomType_->isMetal();
116			}
117
118	gezelter	1715	bool isFluctuatingCharge() {
119			return atomType_->isFluctuatingCharge();
120			}
121
122	gezelter	507	int getIdent() {
123			return atomType_->getIdent();
124			}
125	gezelter	1211
126	gezelter	1715	RealType getChargeMass() {
127			return chargeMass_;
128			}
129
130			void setChargeMass(RealType cm) {
131			chargeMass_ = cm;
132			}
133
134	gezelter	507	protected:
135			AtomType* atomType_;
136	gezelter	1715	RealType chargeMass_;
137	gezelter	507	};
138	gezelter	1211
139	gezelter	1390	}//namespace OpenMD
140	gezelter	2
141	gezelter	246	#endif //PRIMITIVES_ATOM_HPP