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<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(); 
    }            

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

}//namepace oopse

#endif //PRIMITIVES_ATOM_HPP
Revision:	963
Committed:	Wed May 17 21:51:42 2006 UTC (19 years, 5 months ago) by tim
File size:	3843 byte(s)
Log Message:	Adding single precision capabilities to c++ side
#	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			* 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	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	246	namespace oopse{
56	gezelter	507	class Atom : public StuntDouble {
57			public:
58			Atom(AtomType* at);
59	gezelter	2
60	gezelter	507	virtual std::string getType() {return atomType_->getName();}
61	gezelter	246
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	2
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	2
74	gezelter	507	virtual void accept(BaseVisitor* v);
75	gezelter	2
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	246
84	gezelter	507	//forward functions of AtomType class
85			bool isCharge() {
86			return atomType_->isCharge();
87			}
88	gezelter	246
89	gezelter	507	bool isDirectional() {
90			return atomType_->isDirectional();
91			}
92	gezelter	2
93	gezelter	507	bool isDipole() {
94			return atomType_->isDipole();
95			}
96	gezelter	2
97	gezelter	507	bool isQudrapole() {
98			return atomType_->isQuadrupole();
99			}
100	gezelter	246
101	gezelter	507	bool isMultipole() {
102			return atomType_->isMultipole();
103			}
104	gezelter	246
105	gezelter	507	bool isGayBerne() {
106			return atomType_->isGayBerne();
107			}
108	gezelter	246
109	gezelter	507	bool isSticky() {
110			return atomType_->isSticky();
111			}
112	gezelter	2
113	gezelter	507	bool isShape() {
114			return atomType_->isShape();
115			}
116	gezelter	2
117	gezelter	507	int getIdent() {
118			return atomType_->getIdent();
119			}
120	gezelter	246
121	gezelter	507	protected:
122			AtomType* atomType_;
123			};
124	gezelter	2
125	gezelter	246	}//namepace oopse
126	gezelter	2
127	gezelter	246	#endif //PRIMITIVES_ATOM_HPP