src/types/RepulsiveMorseInteractionType.hpp

/*
 * Copyright (c) 2007 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.
 */
 
#ifndef TYPES_REPULSIVEMORSEINTERACTIONTYPE_HPP
#define TYPES_REPULSIVEMORSEINTERACTIONTYPE_HPP

#include "types/NonBondedInteractionType.hpp"

namespace oopse {
  /**
   * @class RepulsiveMorseInteractionType 
   *
   * RepulsiveMorseInteractionType is one of the basic
   * Metal-to-NonMetal interaction types.
   *
   * Formula is V = D0*exp(-2.0*beta0*(r-r0))
   */
  class RepulsiveMorseInteractionType : public NonBondedInteractionType {
    
  public:
    
    RepulsiveMorseInteractionType(RealType myD0, RealType myBeta0, 
                                  RealType myR0) {
      D0 = myD0;
      beta0 = myBeta0;
      r0 = myR0;
    }
    
    virtual void tellFortran(int atid1, int atid2) {
      mnmit.MNMInteractionType = MNM_REPULSIVEMORSE;
      mnmit.metal_atid = atid1;
      mnmit.nonmetal_atid = atid2;
      mnmit.R0 = r0;
      mnmit.D0 = D0;
      mnmit.beta0 = beta0;
      
      addMNMInteraction(&mnmit);
    }
        
  private:   
    RealType D0;
    RealType beta0;
    RealType r0;    
  };
}
#endif
Revision:	3175
Committed:	Mon Jul 16 13:33:10 2007 UTC (16 years, 11 months ago) by gezelter
File size:	3082 byte(s)
Log Message:	Formatting to prettify the code
#	Content
1	/*
2	* Copyright (c) 2007 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	#ifndef TYPES_REPULSIVEMORSEINTERACTIONTYPE_HPP
43	#define TYPES_REPULSIVEMORSEINTERACTIONTYPE_HPP
44
45	#include "types/NonBondedInteractionType.hpp"
46
47	namespace oopse {
48	/**
49	* @class RepulsiveMorseInteractionType
50	*
51	* RepulsiveMorseInteractionType is one of the basic
52	* Metal-to-NonMetal interaction types.
53	*
54	* Formula is V = D0exp(-2.0beta0*(r-r0))
55	*/
56	class RepulsiveMorseInteractionType : public NonBondedInteractionType {
57
58	public:
59
60	RepulsiveMorseInteractionType(RealType myD0, RealType myBeta0,
61	RealType myR0) {
62	D0 = myD0;
63	beta0 = myBeta0;
64	r0 = myR0;
65	}
66
67	virtual void tellFortran(int atid1, int atid2) {
68	mnmit.MNMInteractionType = MNM_REPULSIVEMORSE;
69	mnmit.metal_atid = atid1;
70	mnmit.nonmetal_atid = atid2;
71	mnmit.R0 = r0;
72	mnmit.D0 = D0;
73	mnmit.beta0 = beta0;
74
75	addMNMInteraction(&mnmit);
76	}
77
78	private:
79	RealType D0;
80	RealType beta0;
81	RealType r0;
82	};
83	}
84	#endif