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:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	2789 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	2050	* 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	gezelter	2204	/**
43			* @file EAM_FF.hpp
44			* @author tlin
45			* @date 11/15/2004
46			* @time 13:43am
47			* @version 1.0
48			*/
49	gezelter	2050	#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	gezelter	2204	/**
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	gezelter	2050
66	gezelter	2204	virtual double getRcutFromAtomType(AtomType* at);
67	gezelter	2050
68	gezelter	2204	~EAM_FF();
69			private:
70			SectionParserManager spMan_;
71	gezelter	2050
72	gezelter	2204	};
73	gezelter	2050
74			} //end namespace oopse
75			#endif //USETHEFORCE_EAM_FF_HPP
76