src/primitives/Atom.hpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */

/**
 * @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);
            /**
             * 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    isGayBerne()  {
                return atomType_->isGayBerne(); 
            }
            
            bool    isSticky()  { 
                return atomType_->isSticky(); 
            }

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

            // below functions are deprecated
            void setHasDipole( int value ) { has_dipole = value; }
            int hasDipole( void ) { return has_dipole; }

            void setHasCharge(int value) {has_charge = value;}
            int hasCharge(void) {return has_charge;}

            int getIdent( void ) { return ident; }
            void setIdent( int info ) { ident = info; }

        private:
            AtomType* atomType_;

            //below member variables are deprecated
            int has_dipole;
            int has_charge;
            int ident;
    };

}//namepace oopse

#endif //PRIMITIVES_ATOM_HPP
Revision:	1702
Committed:	Wed Nov 3 18:00:36 2004 UTC (19 years, 8 months ago) by tim
File size:	3461 byte(s)
Log Message:	ForceFiled get compiled. Still a long way to go ......
#	User	Rev	Content
1	tim	1692	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25	gezelter	1490
26	tim	1692	/**
27			* @file Atom.hpp
28			* @author tlin
29			* @date 10/22/2004
30			* @version 1.0
31			*/
32	gezelter	1490
33	tim	1692	#ifndef PRIMITIVES_ATOM_HPP
34			#define PRIMITIVES_ATOM_HPP
35
36	tim	1492	#include "primitives/StuntDouble.hpp"
37	tim	1692	#include "types/AtomType.hpp"
38	gezelter	1490
39	tim	1692	namespace oopse{
40			class Atom : public StuntDouble {
41			public:
42			Atom(AtomType* at);
43			/**
44			* Returns the inertia tensor of this stuntdouble
45			* @return the inertia tensor of this stuntdouble
46			*/
47			virtual Mat3x3d getI();
48	gezelter	1490
49	tim	1692	/**
50			* Returns the gradient of this stuntdouble
51			* @return the inertia tensor of this stuntdouble
52			*/
53			virtual std::vector<double> getGrad();
54	gezelter	1490
55	tim	1692	virtual void accept(BaseVisitor* v);
56	gezelter	1490
57	tim	1692	/**
58			* Returns the AtomType of this Atom.
59			* @return the atom type of this atom
60			*/
61			AtomType* getAtomType() {
62			return atomType_;
63			}
64
65			//forward functions of AtomType class
66			bool isCharge() {
67			return atomType_->isCharge();
68			}
69
70			bool isDirectional() {
71			return atomType_->isDirectional();
72			}
73	gezelter	1490
74	tim	1692	bool isDipole() {
75			return atomType_->isDipole();
76			}
77
78			bool isGayBerne() {
79			return atomType_->isGayBerne();
80			}
81
82			bool isSticky() {
83			return atomType_->isSticky();
84			}
85	gezelter	1490
86	tim	1692	bool isShape() {
87			return atomType_->isShape();
88			}
89	gezelter	1490
90	tim	1702	// below functions are deprecated
91			void setHasDipole( int value ) { has_dipole = value; }
92			int hasDipole( void ) { return has_dipole; }
93
94			void setHasCharge(int value) {has_charge = value;}
95			int hasCharge(void) {return has_charge;}
96
97			int getIdent( void ) { return ident; }
98			void setIdent( int info ) { ident = info; }
99
100	tim	1692	private:
101			AtomType* atomType_;
102	tim	1702
103			//below member variables are deprecated
104			int has_dipole;
105			int has_charge;
106			int ident;
107	tim	1692	};
108	gezelter	1490
109	tim	1692	}//namepace oopse
110	gezelter	1490
111	tim	1692	#endif //PRIMITIVES_ATOM_HPP