1 |
/* |
2 |
* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
3 |
* |
4 |
* Contact: oopse@oopse.org |
5 |
* |
6 |
* This program is free software; you can redistribute it and/or |
7 |
* modify it under the terms of the GNU Lesser General Public License |
8 |
* as published by the Free Software Foundation; either version 2.1 |
9 |
* of the License, or (at your option) any later version. |
10 |
* All we ask is that proper credit is given for our work, which includes |
11 |
* - but is not limited to - adding the above copyright notice to the beginning |
12 |
* of your source code files, and to any copyright notice that you may distribute |
13 |
* with programs based on this work. |
14 |
* |
15 |
* This program is distributed in the hope that it will be useful, |
16 |
* but WITHOUT ANY WARRANTY; without even the implied warranty of |
17 |
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
18 |
* GNU Lesser General Public License for more details. |
19 |
* |
20 |
* You should have received a copy of the GNU Lesser General Public License |
21 |
* along with this program; if not, write to the Free Software |
22 |
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
23 |
* |
24 |
*/ |
25 |
|
26 |
/** |
27 |
* @file TorsionType.hpp |
28 |
* @author teng lin |
29 |
* @date 11/16/2004 |
30 |
* @version 1.0 |
31 |
*/ |
32 |
|
33 |
#ifndef TYPES_CHARMMTORSIONTYPE_HPP |
34 |
#define TYPES_CHARMMTORSIONTYPE_HPP |
35 |
#include <algorithm> |
36 |
#include <cassert> |
37 |
#include <vector> |
38 |
|
39 |
#include "types/TorsionType.hpp" |
40 |
namespace oopse { |
41 |
|
42 |
struct CharmmTorsionParameter { |
43 |
double kchi; |
44 |
int n; |
45 |
double delta; |
46 |
}; |
47 |
|
48 |
class SamePeriodicityFunctor { |
49 |
public: |
50 |
SamePeriodicityFunctor(int n) : n_(n) {} |
51 |
bool operator()(CharmmTorsionParameter p) { |
52 |
return p.n == n_; |
53 |
} |
54 |
|
55 |
private: |
56 |
int n_; |
57 |
}; |
58 |
/** |
59 |
* @class CharmmTorsionType CharmmTorsionType.hpp "types/CharmmTorsionType.hpp" |
60 |
*/ |
61 |
class CharmmTorsionType : public TorsionType{ |
62 |
public: |
63 |
CharmmTorsionType(); |
64 |
|
65 |
void setCharmmTorsionParameter(CharmmTorsionParameter param) { |
66 |
|
67 |
assert(param.n >= 0 && param.n < 6); |
68 |
|
69 |
std::vector<CharmmTorsionParameter>::iterator i ; |
70 |
i = std::find_if(parameter_.begin(), parameter_.end(), SamePeriodicityFunctor(param.n)); |
71 |
|
72 |
if (i != parameter_.end()) { |
73 |
std::cerr << "a parameter set with " << param.n <<" is already there" << std::endl; |
74 |
} else { |
75 |
parameter_.push_back(param); |
76 |
} |
77 |
} |
78 |
|
79 |
void setCharmmTorsionParameter(double kchi, int n, double delta) { |
80 |
CharmmTorsionParameter param; |
81 |
param.kchi = kchi; |
82 |
param.n = n; |
83 |
param.delta = delta; |
84 |
setCharmmTorsionParameter(param); |
85 |
} |
86 |
|
87 |
virtual void calcForce(double cosPhi, double sinPhi, double& V, double& dVdPhi); |
88 |
|
89 |
private: |
90 |
std::vector<CharmmTorsionParameter> parameter_; |
91 |
}; |
92 |
|
93 |
} //end namespace oopse |
94 |
#endif //TYPES_CHARMMTORSIONTYPE_HPP |
95 |
|