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

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

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

         virtual double getRcutFromAtomType(AtomType* at);

  ~EAM_FF();
    private:
        SectionParserManager spMan_;

};

} //end namespace oopse
#endif //USETHEFORCE_EAM_FF_HPP

Revision:	2169
Committed:	Tue Apr 12 17:12:27 2005 UTC (19 years, 2 months ago) by chuckv
File size:	2804 byte(s)
Log Message:	Updates to deallocate object in fortran.
#	Content
1	/*
2	* 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 EAM_FF.hpp
44	* @author tlin
45	* @date 11/15/2004
46	* @time 13:43am
47	* @version 1.0
48	*/
49	#ifndef USETHEFORCE_EAM_FF_HPP
50	#define USETHEFORCE_EAM_FF_HPP
51
52	#include "UseTheForce/ForceField.hpp"
53	#include "io/SectionParserManager.hpp"
54	#include "UseTheForce/ForceFieldCreator.hpp"
55	namespace oopse {
56
57	/**
58	* @class EAM_FF EAM_FF.hpp "UseTheForce/EAM_FF.hpp"
59	* @brief Embedded Atom Method Force Field Parser
60	*/
61	class EAM_FF : public ForceField {
62	public:
63	EAM_FF();
64	virtual void parse(const std::string& filename);
65
66	virtual double getRcutFromAtomType(AtomType* at);
67
68	~EAM_FF();
69	private:
70	SectionParserManager spMan_;
71
72	};
73
74	} //end namespace oopse
75	#endif //USETHEFORCE_EAM_FF_HPP
76