src/types/NonBondedInteractionType.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.
 */

/**
 * @file NonBondedInteractionType.hpp
 * @author    gezelter
 * @date  07/04/2007
 * @version 1.0
 */

#ifndef TYPES_NONBONDEDINTERACTIONTYPE_HPP
#define TYPES_NONBONDEDINTERACTIONTYPE_HPP

#define __C
#include "UseTheForce/DarkSide/fMnMInteractions.h"
#include "UseTheForce/DarkSide/MetalNonMetal_interface.h"

namespace oopse {
  
  /**
   * @class NonBondedInteractionType NonBondedInteractionType.hpp "types/NonBondedInteractionType.hpp" 
   *
   * NonBondedInteractionType class is responsible for keeping track
   * of parameters for some special non-bonded interactions.  No
   * calculations are done by NonBondedInteractionTypes (at least not
   * yet).
   */
  class NonBondedInteractionType {
  public:
    NonBondedInteractionType(){
      /* set all of the values in case we pass down to fortran
       * without setting some unimportant ones... 
       */
      mnmit.MNMInteractionType = 0;
      mnmit.metal_atid = -1;
      mnmit.nonmetal_atid = -1;
      mnmit.R0 = 0.0;
      mnmit.D0 = 0.0;
      mnmit.beta0 = 0.0;
      mnmit.betaH = 0.0;
      mnmit.alpha = 0.0;
      mnmit.gamma = 0.0;
      mnmit.sigma = 0.0;
      mnmit.epsilon = 0.0;
    }
    virtual ~NonBondedInteractionType(){}
    
    /**
     * in metal-nonmetal interactions atid1 is always the metallic atom type.
     */
    virtual void tellFortran(int atid1, int atid2){}
    
  protected:
    MNMtype mnmit;
    
  };  
  
} //end namespace oopse
#endif //TYPES_NONBONDEDINTERACTIONTYPE_HPP

Revision:	3175
Committed:	Mon Jul 16 13:33:10 2007 UTC (16 years, 11 months ago) by gezelter
File size:	3563 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	/**
43	* @file NonBondedInteractionType.hpp
44	* @author gezelter
45	* @date 07/04/2007
46	* @version 1.0
47	*/
48
49	#ifndef TYPES_NONBONDEDINTERACTIONTYPE_HPP
50	#define TYPES_NONBONDEDINTERACTIONTYPE_HPP
51
52	#define __C
53	#include "UseTheForce/DarkSide/fMnMInteractions.h"
54	#include "UseTheForce/DarkSide/MetalNonMetal_interface.h"
55
56	namespace oopse {
57
58	/**
59	* @class NonBondedInteractionType NonBondedInteractionType.hpp "types/NonBondedInteractionType.hpp"
60	*
61	* NonBondedInteractionType class is responsible for keeping track
62	* of parameters for some special non-bonded interactions. No
63	* calculations are done by NonBondedInteractionTypes (at least not
64	* yet).
65	*/
66	class NonBondedInteractionType {
67	public:
68	NonBondedInteractionType(){
69	/* set all of the values in case we pass down to fortran
70	* without setting some unimportant ones...
71	*/
72	mnmit.MNMInteractionType = 0;
73	mnmit.metal_atid = -1;
74	mnmit.nonmetal_atid = -1;
75	mnmit.R0 = 0.0;
76	mnmit.D0 = 0.0;
77	mnmit.beta0 = 0.0;
78	mnmit.betaH = 0.0;
79	mnmit.alpha = 0.0;
80	mnmit.gamma = 0.0;
81	mnmit.sigma = 0.0;
82	mnmit.epsilon = 0.0;
83	}
84	virtual ~NonBondedInteractionType(){}
85
86	/**
87	* in metal-nonmetal interactions atid1 is always the metallic atom type.
88	*/
89	virtual void tellFortran(int atid1, int atid2){}
90
91	protected:
92	MNMtype mnmit;
93
94	};
95
96	} //end namespace oopse
97	#endif //TYPES_NONBONDEDINTERACTIONTYPE_HPP
98