[291eca] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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| 5 | * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
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| 6 | *
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| 7 | *
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| 8 | * This file is part of MoleCuilder.
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| 9 | *
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| 10 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 11 | * it under the terms of the GNU General Public License as published by
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| 12 | * the Free Software Foundation, either version 2 of the License, or
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| 13 | * (at your option) any later version.
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| 14 | *
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| 15 | * MoleCuilder is distributed in the hope that it will be useful,
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| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 18 | * GNU General Public License for more details.
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| 19 | *
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| 20 | * You should have received a copy of the GNU General Public License
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| 21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 22 | */
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| 23 |
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| 24 | /*
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| 25 | * FourBody_TorsionAngle.cpp
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| 26 | *
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| 27 | * Created on: 03.09.2013
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| 28 | * Author: heber
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| 29 | */
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| 30 |
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| 31 | // include config.h
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| 32 | #ifdef HAVE_CONFIG_H
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| 33 | #include <config.h>
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| 34 | #endif
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| 35 |
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| 36 | #include "CodePatterns/MemDebug.hpp"
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| 37 |
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| 38 | #include "FourBody_TorsionAngle.hpp"
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| 39 |
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| 40 | #include "CodePatterns/Assert.hpp"
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| 41 |
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| 42 | #include <cmath>
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| 43 |
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| 44 | #include "Potentials/helpers.hpp"
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| 45 |
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| 46 | double FourBody_TorsionAngle::operator()(const FunctionModel::arguments_t &arguments) const
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| 47 | {
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| 48 | ASSERT( arguments.size() == 6,
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| 49 | "FourBody_TorsionAngle() - require exactly six arguments.");
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| 50 | const double &r_ij = arguments[0].distance; // 01
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| 51 | const double &r_ik = arguments[1].distance; // 02
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| 52 | const double &r_il = arguments[2].distance; // 03
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| 53 | const double &r_jk = arguments[3].distance; // 12
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| 54 | const double &r_jl = arguments[4].distance; // 13
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| 55 | const double &r_kl = arguments[5].distance; // 23
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| 56 | const double h_1 = .5*sqrt(2.*(Helpers::pow(r_ij,2)+Helpers::pow(r_ik,2))-Helpers::pow(r_jk,2));
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| 57 | const double h_2 = .5*sqrt(2.*(Helpers::pow(r_jl,2)+Helpers::pow(r_kl,2))-Helpers::pow(r_jk,2));
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| 58 | const double angle = Helpers::pow(h_1,2) + Helpers::pow(h_2,2) - Helpers::pow(r_il,2);
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| 59 | const double divisor = 2.* h_1 * h_2;
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| 60 |
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| 61 | // LOG(2, "DEBUG: cos(theta)= " << angle/divisor);
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| 62 | if (divisor == 0.)
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| 63 | return 0.;
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| 64 | else
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| 65 | return angle/divisor;
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| 66 | }
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