source: src/Potentials/InternalCoordinates/FourBody_ImproperAngle.cpp@ 1b6cec

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Last change on this file since 1b6cec was 291eca, checked in by Frederik Heber <heber@…>, 11 years ago

Extracted all length,angle, ... function inside potentials into functors.

  • all implement Coordinator interface for later factory pattern.
  • Property mode set to 100644
File size: 2.3 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2013 Frederik Heber. All rights reserved.
5 * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder 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 General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
22 */
23
24/*
25 * FourBody_ImproperAngle.cpp
26 *
27 * Created on: 03.09.2013
28 * Author: heber
29 */
30
31// include config.h
32#ifdef HAVE_CONFIG_H
33#include <config.h>
34#endif
35
36#include "CodePatterns/MemDebug.hpp"
37
38#include "FourBody_ImproperAngle.hpp"
39
40#include <cmath>
41
42#include "CodePatterns/Assert.hpp"
43
44#include "Potentials/helpers.hpp"
45
46double FourBody_ImproperAngle::operator()(const FunctionModel::arguments_t &arguments) const
47{
48// return FourBodyPotential_Torsion::function_theta(
49// r_jk,
50// r_ik,
51// r_kl,
52// r_ij,
53// r_jl,
54// r_il
55// );
56 ASSERT( arguments.size() == 6,
57 "FourBody_ImproperAngle() - require exactly six arguments.");
58 const double &r_ij = arguments[3].distance; // 01
59 const double &r_ik = arguments[1].distance; // 02
60 const double &r_il = arguments[5].distance; // 03
61 const double &r_jk = arguments[0].distance; // 12
62 const double &r_jl = arguments[4].distance; // 13
63 const double &r_kl = arguments[2].distance; // 23
64 const double h_1 = .5*sqrt(2.*(Helpers::pow(r_ij,2)+Helpers::pow(r_ik,2))-Helpers::pow(r_jk,2));
65 const double h_2 = .5*sqrt(2.*(Helpers::pow(r_jl,2)+Helpers::pow(r_kl,2))-Helpers::pow(r_jk,2));
66 const double angle = Helpers::pow(h_1,2) + Helpers::pow(h_2,2) - Helpers::pow(r_il,2);
67 const double divisor = 2.* h_1 * h_2;
68
69// LOG(2, "DEBUG: cos(theta)= " << angle/divisor);
70 if (divisor == 0.)
71 return 0.;
72 else
73 return angle/divisor;
74}
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