src/types/ShiftedMorseInteractionType.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_SHIFTEDMORSEINTERACTIONTYPE_HPP
#define TYPES_SHIFTEDMORSEINTERACTIONTYPE_HPP

#include "types/NonBondedInteractionType.hpp"

namespace oopse {
  /**
   * @class ShiftedMorseInteractionType 
   *
   * ShiftedMorseInteractionType is one of the basic Metal-to-NonMetal
   * interaction types.
   *
   * Formula is V = D0*exp(-beta0*(r-r0))*(exp(-beta0(r-r0)-2)
   */
  class ShiftedMorseInteractionType : public NonBondedInteractionType {
    
  public:
    
    ShiftedMorseInteractionType( RealType myD0, RealType myBeta0, 
                                 RealType myR0) {
      D0 = myD0;
      beta0 = myBeta0;
      r0 = myR0;
    }
    
    virtual void tellFortran(int atid1, int atid2) {
      mnmit.MNMInteractionType = MNM_SHIFTEDMORSE;
      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 (17 years ago) by gezelter
File size:	3082 byte(s)
Log Message:	Formatting to prettify the code
#	User	Rev	Content
1	chuckv	3151	/*
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_SHIFTEDMORSEINTERACTIONTYPE_HPP
43			#define TYPES_SHIFTEDMORSEINTERACTIONTYPE_HPP
44
45			#include "types/NonBondedInteractionType.hpp"
46
47			namespace oopse {
48			/**
49			* @class ShiftedMorseInteractionType
50			*
51	chuckv	3162	* ShiftedMorseInteractionType is one of the basic Metal-to-NonMetal
52			* interaction types.
53			*
54	chuckv	3151	* Formula is V = D0exp(-beta0(r-r0))*(exp(-beta0(r-r0)-2)
55			*/
56			class ShiftedMorseInteractionType : public NonBondedInteractionType {
57
58			public:
59	chuckv	3162
60			ShiftedMorseInteractionType( RealType myD0, RealType myBeta0,
61			RealType myR0) {
62	chuckv	3151	D0 = myD0;
63	chuckv	3162	beta0 = myBeta0;
64			r0 = myR0;
65	chuckv	3151	}
66
67	chuckv	3162	virtual void tellFortran(int atid1, int atid2) {
68			mnmit.MNMInteractionType = MNM_SHIFTEDMORSE;
69			mnmit.metal_atid = atid1;
70			mnmit.nonmetal_atid = atid2;
71			mnmit.R0 = r0;
72			mnmit.D0 = D0;
73			mnmit.beta0 = beta0;
74	gezelter	3175
75	chuckv	3162	addMNMInteraction(&mnmit);
76	chuckv	3151	}
77
78	chuckv	3162	private:
79			RealType D0;
80			RealType beta0;
81			RealType r0;
82	chuckv	3151	};
83			}
84			#endif