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_ImproperAngle.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_ImproperAngle.hpp"
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39 |
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40 | #include <cmath>
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41 |
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42 | #include "CodePatterns/Assert.hpp"
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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_ImproperAngle::operator()(const FunctionModel::arguments_t &arguments) const
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47 | {
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48 | // return FourBodyPotential_Torsion::function_theta(
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49 | // r_jk,
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50 | // r_ik,
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51 | // r_kl,
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52 | // r_ij,
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53 | // r_jl,
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54 | // r_il
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55 | // );
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56 | ASSERT( arguments.size() == 6,
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57 | "FourBody_ImproperAngle() - require exactly six arguments.");
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58 | const double &r_ij = arguments[3].distance; // 01
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59 | const double &r_ik = arguments[1].distance; // 02
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60 | const double &r_il = arguments[5].distance; // 03
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61 | const double &r_jk = arguments[0].distance; // 12
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62 | const double &r_jl = arguments[4].distance; // 13
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63 | const double &r_kl = arguments[2].distance; // 23
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64 | 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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65 | 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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66 | const double angle = Helpers::pow(h_1,2) + Helpers::pow(h_2,2) - Helpers::pow(r_il,2);
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67 | const double divisor = 2.* h_1 * h_2;
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68 |
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69 | // LOG(2, "DEBUG: cos(theta)= " << angle/divisor);
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70 | if (divisor == 0.)
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71 | return 0.;
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72 | else
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73 | return angle/divisor;
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74 | }
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