src/UseTheForce/EAM.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 EAM.hpp
  * @author tlin
  * @date 11/15/2004
  * @time 13:43am
  * @version 1.0
  */
#ifndef USETHEFORCE_EAM_HPP
#define USETHEFORCE_EAM_HPP

#include "UseTheForce/ForceField.hpp"
#include "io/SectionParserManager.hpp"
#include "UseTheForce/ForceFieldCreator.hpp"
namespace oopse {

/**
 * @class EAM EAM.hpp "UseTheForce/EAM.hpp"
 * @brief Dipole United Atom Force Field Parser
 */
class EAM : public ForceField {
    public:
        EAM();
        virtual void parse(const std::string& filename);

         virtual double getRcutFromAtomType(AtomType* at);

    private:
        SectionParserManager spMan_;

};

} //end namespace oopse
#endif //USETHEFORCE_EAM_HPP

Revision:	1892
Committed:	Thu Dec 16 17:27:47 2004 UTC (19 years, 7 months ago) by tim
File size:	1833 byte(s)
Log Message:	add getMaxRcutFromAtomType into EAM
#	Content
1	/*
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
26	/**
27	* @file EAM.hpp
28	* @author tlin
29	* @date 11/15/2004
30	* @time 13:43am
31	* @version 1.0
32	*/
33	#ifndef USETHEFORCE_EAM_HPP
34	#define USETHEFORCE_EAM_HPP
35
36	#include "UseTheForce/ForceField.hpp"
37	#include "io/SectionParserManager.hpp"
38	#include "UseTheForce/ForceFieldCreator.hpp"
39	namespace oopse {
40
41	/**
42	* @class EAM EAM.hpp "UseTheForce/EAM.hpp"
43	* @brief Dipole United Atom Force Field Parser
44	*/
45	class EAM : public ForceField {
46	public:
47	EAM();
48	virtual void parse(const std::string& filename);
49
50	virtual double getRcutFromAtomType(AtomType* at);
51
52	private:
53	SectionParserManager spMan_;
54
55	};
56
57	} //end namespace oopse
58	#endif //USETHEFORCE_EAM_HPP
59