src/types/MAWInteractionType.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_MAWINTERACTIONTYPE_HPP
#define TYPES_MAWINTERACTIONTYPE_HPP

#include "types/NonBondedInteractionType.hpp"

namespace oopse {
  /**
   * @class MAWInteractionType 
   *
   
   * MAWInteractionType (Metal-Angular-Water) is one of the basic
   * Metal-to-NonMetal interaction types.
   *
   * Formula is V =  D_e * exp(-a(r-re)) * (exp(-a(r-re)) - 2) *
   *                      (1 + ca1*(1-sqrt(3)*cos(theta))^2 + 
   *                           cb1*3*(sin(theta)*cos(phi))^2)
   *
   * The spherical coordinates are defined in the body-fixed frame
   * of a rigid-body water molecule (HO bonds are on the Y-Z plane)
   * and the dipole vector of the water molecule points along the
   * Z-axis.  A metal atom's position is uniquely defined by a set
   * of spherical polar coordinates (r, theta, phi) in the
   * body-fixed frame of each water molecule.
   */
  class MAWInteractionType : public NonBondedInteractionType {
    
  public:
    
    MAWInteractionType(RealType myD0, RealType myBeta0, RealType myR0,
                       RealType myCa1, RealType myCb1){
      D_e = myD0;
      beta = myBeta0;
      r_e = myR0;
      ca1 = myCa1;
      cb1 = myCb1;
    }
    
    virtual void tellFortran(int atid1, int atid2) {
      mnmit.MNMInteractionType = MNM_MAW;
      mnmit.metal_atid = atid1;
      mnmit.nonmetal_atid = atid2;
      mnmit.R0 = r_e;
      mnmit.D0 = D_e;
      mnmit.beta0 = beta;
      mnmit.ca1 = ca1;
      mnmit.cb1 = cb1;
      
      addMNMInteraction(&mnmit);
    }
    
  private:    
    RealType D_e;
    RealType beta;
    RealType r_e;
    RealType ca1;    
    RealType cb1;
  };
}
#endif
Revision:	3385
Committed:	Thu Apr 24 21:06:05 2008 UTC (16 years, 2 months ago) by gezelter
File size:	3720 byte(s)
Log Message:	Changing functional form
#	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_MAWINTERACTIONTYPE_HPP
43	#define TYPES_MAWINTERACTIONTYPE_HPP
44
45	#include "types/NonBondedInteractionType.hpp"
46
47	namespace oopse {
48	/**
49	* @class MAWInteractionType
50	*
51
52	* MAWInteractionType (Metal-Angular-Water) is one of the basic
53	* Metal-to-NonMetal interaction types.
54	*
55	* Formula is V = D_e * exp(-a(r-re)) * (exp(-a(r-re)) - 2) *
56	* (1 + ca1(1-sqrt(3)cos(theta))^2 +
57	* cb13(sin(theta)*cos(phi))^2)
58	*
59	* The spherical coordinates are defined in the body-fixed frame
60	* of a rigid-body water molecule (HO bonds are on the Y-Z plane)
61	* and the dipole vector of the water molecule points along the
62	* Z-axis. A metal atom's position is uniquely defined by a set
63	* of spherical polar coordinates (r, theta, phi) in the
64	* body-fixed frame of each water molecule.
65	*/
66	class MAWInteractionType : public NonBondedInteractionType {
67
68	public:
69
70	MAWInteractionType(RealType myD0, RealType myBeta0, RealType myR0,
71	RealType myCa1, RealType myCb1){
72	D_e = myD0;
73	beta = myBeta0;
74	r_e = myR0;
75	ca1 = myCa1;
76	cb1 = myCb1;
77	}
78
79	virtual void tellFortran(int atid1, int atid2) {
80	mnmit.MNMInteractionType = MNM_MAW;
81	mnmit.metal_atid = atid1;
82	mnmit.nonmetal_atid = atid2;
83	mnmit.R0 = r_e;
84	mnmit.D0 = D_e;
85	mnmit.beta0 = beta;
86	mnmit.ca1 = ca1;
87	mnmit.cb1 = cb1;
88
89	addMNMInteraction(&mnmit);
90	}
91
92	private:
93	RealType D_e;
94	RealType beta;
95	RealType r_e;
96	RealType ca1;
97	RealType cb1;
98	};
99	}
100	#endif