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