src/types/LennardJonesInteractionType.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_LENNARDJONESINTERACTIONTYPE_HPP
#define TYPES_LENNARDJONESINTERACTIONTYPE_HPP

#include "types/NonBondedInteractionType.hpp"

namespace oopse {
  /**
   * @class LennardJonesInteractionType 
   *
   * LennardJonesInteractionType is one of the basic interaction types.
   * Formula is V = 4*epsilon*((sigma/R)^12 - (sigma/r)^6)
   */
  class LennardJonesInteractionType : public NonBondedInteractionType {
    
  public:
    
    LennardJonesInteractionType(RealType mySigma, RealType myEpsilon) {
      sigma = mySigma;
      epsilon = myEpsilon;
    }
    
    virtual void tellFortran(int atid1, int atid2) {
      mnmit.MNMInteractionType = MNM_REPULSIVEMORSE;
      mnmit.metal_atid = atid1;
      mnmit.nonmetal_atid = atid2;
      mnmit.sigma = sigma;
      mnmit.epsilon = epsilon;
      
      addMNMInteraction(&mnmit);
    }
    
    
  private:
    RealType sigma;
    RealType epsilon;    
  };
}
#endif
Revision:	3162
Committed:	Thu Jul 12 23:20:22 2007 UTC (17 years ago) by chuckv
File size:	3006 byte(s)
Log Message:	More Changes to MnM.
#	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_LENNARDJONESINTERACTIONTYPE_HPP
43			#define TYPES_LENNARDJONESINTERACTIONTYPE_HPP
44
45			#include "types/NonBondedInteractionType.hpp"
46
47			namespace oopse {
48			/**
49			* @class LennardJonesInteractionType
50			*
51			* LennardJonesInteractionType is one of the basic interaction types.
52			* Formula is V = 4epsilon((sigma/R)^12 - (sigma/r)^6)
53			*/
54			class LennardJonesInteractionType : public NonBondedInteractionType {
55
56			public:
57	chuckv	3162
58	chuckv	3151	LennardJonesInteractionType(RealType mySigma, RealType myEpsilon) {
59			sigma = mySigma;
60	chuckv	3162	epsilon = myEpsilon;
61	chuckv	3151	}
62
63	chuckv	3162	virtual void tellFortran(int atid1, int atid2) {
64			mnmit.MNMInteractionType = MNM_REPULSIVEMORSE;
65			mnmit.metal_atid = atid1;
66			mnmit.nonmetal_atid = atid2;
67			mnmit.sigma = sigma;
68			mnmit.epsilon = epsilon;
69
70			addMNMInteraction(&mnmit);
71	chuckv	3151	}
72	chuckv	3162
73
74	chuckv	3151	private:
75	chuckv	3162	RealType sigma;
76			RealType epsilon;
77	chuckv	3151	};
78			}
79			#endif