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 QuarticTorsionType.hpp |
44 |
* @author tlin |
45 |
* @date 11/01/2004 |
46 |
* @version 1.0 |
47 |
*/ |
48 |
|
49 |
#ifndef TYPES_QUARTICTORSIONTYPE_HPP |
50 |
#define TYPES_QUARTICTORSIONTYPE_HPP |
51 |
|
52 |
#include "types/TorsionType.hpp" |
53 |
|
54 |
namespace oopse { |
55 |
/** |
56 |
* @class QuarticTorsionType |
57 |
* @todo document |
58 |
*/ |
59 |
class QuarticTorsionType : public TorsionType { |
60 |
|
61 |
public: |
62 |
|
63 |
|
64 |
QuarticTorsionType(RealType k4, RealType k3, RealType k2, RealType k1, RealType k0) |
65 |
: k4_(k4), k3_(k3), k2_(k2), k1_(k1), k0_(k0){ |
66 |
} |
67 |
|
68 |
void setForceConstant(RealType k4, RealType k3, RealType k2, RealType k1, RealType k0) { |
69 |
k4_ = k4; |
70 |
k3_ = k3; |
71 |
k2_ = k2; |
72 |
k1_ = k1; |
73 |
k0_ = k0; |
74 |
|
75 |
} |
76 |
|
77 |
void getForceConstant(RealType& k4, RealType& k3, RealType& k2, RealType& k1, RealType& k0) { |
78 |
k4 = k4_; |
79 |
k3 = k3_; |
80 |
k2 = k2_; |
81 |
k1 = k1_; |
82 |
k0 = k0_; |
83 |
} |
84 |
|
85 |
virtual void calcForce(RealType cosPhi, RealType& V, RealType& dVdcosPhi){ |
86 |
RealType cosPhi2 = cosPhi * cosPhi; |
87 |
RealType cosPhi3 = cosPhi2 * cosPhi; |
88 |
RealType cosPhi4 = cosPhi3 * cosPhi; |
89 |
|
90 |
V =k0_ + k1_ * cosPhi + k2_*cosPhi2 + k3_*cosPhi3 + k4_*cosPhi4; |
91 |
dVdcosPhi = k1_ + 2.0*k2_ * cosPhi + 3.0 * k3_*cosPhi2 + 4.0*k4_*cosPhi3; |
92 |
} |
93 |
|
94 |
private: |
95 |
RealType k4_; |
96 |
RealType k3_; |
97 |
RealType k2_; |
98 |
RealType k1_; |
99 |
RealType k0_; |
100 |
|
101 |
}; |
102 |
|
103 |
}//end namespace oopse |
104 |
#endif //TYPES_QUADRATICTORSIONTYPE_HPP |
105 |
|