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
#	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_MAWINTERACTIONTYPE_HPP
43			#define TYPES_MAWINTERACTIONTYPE_HPP
44
45			#include "types/NonBondedInteractionType.hpp"
46
47	chuckv	3162	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	gezelter	3385	* 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	chuckv	3162	*
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	chuckv	3151
68	chuckv	3162	public:
69
70			MAWInteractionType(RealType myD0, RealType myBeta0, RealType myR0,
71	gezelter	3385	RealType myCa1, RealType myCb1){
72	chuckv	3356	D_e = myD0;
73			beta = myBeta0;
74			r_e = myR0;
75	gezelter	3385	ca1 = myCa1;
76			cb1 = myCb1;
77	chuckv	3151	}
78
79	chuckv	3162	virtual void tellFortran(int atid1, int atid2) {
80			mnmit.MNMInteractionType = MNM_MAW;
81			mnmit.metal_atid = atid1;
82			mnmit.nonmetal_atid = atid2;
83	chuckv	3356	mnmit.R0 = r_e;
84			mnmit.D0 = D_e;
85			mnmit.beta0 = beta;
86	gezelter	3385	mnmit.ca1 = ca1;
87			mnmit.cb1 = cb1;
88	chuckv	3162
89			addMNMInteraction(&mnmit);
90			}
91	chuckv	3151
92	chuckv	3162	private:
93	chuckv	3356	RealType D_e;
94			RealType beta;
95			RealType r_e;
96	gezelter	3385	RealType ca1;
97			RealType cb1;
98	chuckv	3151	};
99			}
100			#endif