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root/group/trunk/OOPSE-4/src/types/OplsTorsionType.hpp
Revision: 3175
Committed: Mon Jul 16 13:33:10 2007 UTC (17 years ago) by gezelter
File size: 3567 byte(s)
Log Message:
Formatting to prettify the code

File Contents

# User Rev Content
1 gezelter 2204 /*
2 gezelter 1930 * 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 gezelter 2204 /**
58     * @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp"
59     * @todo documentation
60     */
61     class OplsTorsionType : public PolynomialTorsionType{
62 gezelter 3175
63 gezelter 2204 public:
64 gezelter 3175
65     OplsTorsionType(RealType v0, RealType v1, RealType v2, RealType v3) :
66     PolynomialTorsionType(){
67    
68 gezelter 2204 //convert OPLS Torsion Type to Polynomial Torsion type
69 tim 2759 RealType c0 = v0 + v2 + 0.5*(v1 + v3);
70     RealType c1 = 0.5 *(3*v3- v1);
71     RealType c2 = -v2;
72     RealType c3 = -2.0* v3;
73 gezelter 3175
74 gezelter 2204 setCoefficient(0, c0);
75     setCoefficient(1, c1);
76     setCoefficient(2, c2);
77     setCoefficient(3, c3);
78     }
79 gezelter 3175
80 gezelter 2204 friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott);
81 gezelter 3175
82 gezelter 2204 private:
83 gezelter 3175
84 tim 2759 RealType v0_;
85     RealType v1_;
86     RealType v2_;
87     RealType v3_;
88 gezelter 3175
89 gezelter 2204 };
90 gezelter 3175
91 gezelter 2204 std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) {
92 gezelter 3175
93 gezelter 1930 os << "This OplsTorsionType has below form:" << std::endl;
94     os << ott.v0_ << " + "
95 gezelter 2204 << ott.v1_ << "/2*(1+cos(Omega))" << " + "
96     << ott.v2_ << "/2*(1-cos(2*Omega))" << " + "
97     << ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl;
98 gezelter 1930 return os;
99 gezelter 2204 }
100 gezelter 3175
101    
102 gezelter 1930 } //end namespace oopse
103     #endif //TYPES_POLYNOMIALBONDTYPE_HPP
104    
105    

Properties

Name Value
svn:executable *