src/types/OplsTorsionType.hpp

/*
 * Copyright (c) 2005 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 OplsTorsionType.hpp
 * @author    teng lin
 * @date  11/16/2004
 * @version 1.0
 */ 

#ifndef TYPES_POLYNOMIALBONDTYPE_HPP
#define TYPES_POLYNOMIALBONDTYPE_HPP

#include "math/Polynomial.hpp"
#include "types/TorsionType.hpp"

namespace oopse {

  /**
   * @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp"
   * @todo documentation
   */
  class OplsTorsionType : public PolynomialTorsionType{

  public:

    OplsTorsionType(double v0, double v1, double v2, double v3) :  PolynomialTorsionType(){

      //convert OPLS Torsion Type to Polynomial Torsion type
      double c0 = v0 + v2 + 0.5*(v1 + v3);
      double c1 = 0.5 *(3*v3- v1);
      double c2 = -v2;
      double c3 = -2.0* v3;

      setCoefficient(0, c0);
      setCoefficient(1, c1);
      setCoefficient(2, c2);
      setCoefficient(3, c3);
    }
        
    friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott);

  private:
        
    double v0_;
    double v1_;
    double v2_;
    double v3_;
        
  };

  std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) {

    os << "This OplsTorsionType has below form:" << std::endl;
    os << ott.v0_ << " + " 
       << ott.v1_ << "/2*(1+cos(Omega))" << " + "
       << ott.v2_ << "/2*(1-cos(2*Omega))" << " + "
       << ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl;
    return os;
  }


} //end namespace oopse
#endif //TYPES_POLYNOMIALBONDTYPE_HPP


Revision:	2204
Committed:	Fri Apr 15 22:04:00 2005 UTC (19 years, 2 months ago) by gezelter
File size:	3514 byte(s)
Log Message:	xemacs has been drafted to perform our indentation services
#	Content
1	/*
2	* Copyright (c) 2005 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 OplsTorsionType.hpp
44	* @author teng lin
45	* @date 11/16/2004
46	* @version 1.0
47	*/
48
49	#ifndef TYPES_POLYNOMIALBONDTYPE_HPP
50	#define TYPES_POLYNOMIALBONDTYPE_HPP
51
52	#include "math/Polynomial.hpp"
53	#include "types/TorsionType.hpp"
54
55	namespace oopse {
56
57	/**
58	* @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp"
59	* @todo documentation
60	*/
61	class OplsTorsionType : public PolynomialTorsionType{
62
63	public:
64
65	OplsTorsionType(double v0, double v1, double v2, double v3) : PolynomialTorsionType(){
66
67	//convert OPLS Torsion Type to Polynomial Torsion type
68	double c0 = v0 + v2 + 0.5*(v1 + v3);
69	double c1 = 0.5 (3v3- v1);
70	double c2 = -v2;
71	double c3 = -2.0* v3;
72
73	setCoefficient(0, c0);
74	setCoefficient(1, c1);
75	setCoefficient(2, c2);
76	setCoefficient(3, c3);
77	}
78
79	friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott);
80
81	private:
82
83	double v0_;
84	double v1_;
85	double v2_;
86	double v3_;
87
88	};
89
90	std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) {
91
92	os << "This OplsTorsionType has below form:" << std::endl;
93	os << ott.v0_ << " + "
94	<< ott.v1_ << "/2*(1+cos(Omega))" << " + "
95	<< ott.v2_ << "/2(1-cos(2Omega))" << " + "
96	<< ott.v3_ << "/2(1+cos(3Omega))" << std::endl;
97	return os;
98	}
99
100
101	} //end namespace oopse
102	#endif //TYPES_POLYNOMIALBONDTYPE_HPP
103
104