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) 2012 University of Bonn. All rights reserved.
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5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
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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 | * ObserverBoxStub.cpp
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26 | *
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27 | * Created on: Dec 22, 2011
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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 "Box.hpp"
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39 |
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40 | #include "CodePatterns/Observer/Channels.hpp"
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41 | #include "CodePatterns/Observer/Notification.hpp"
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42 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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43 |
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44 |
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45 | Box::Box(RealSpaceMatrix _M) :
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46 | Observable("Box"),
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47 | M( new RealSpaceMatrix(_M) ),
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48 | Minv( new RealSpaceMatrix )
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49 | {
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50 | // observable stuff
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51 | Channels *OurChannel = new Channels;
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52 | NotificationChannels.insert( std::make_pair(static_cast<Observable *>(this), OurChannel) );
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53 | // add instance for each notification type
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54 | OurChannel->addChannel(Box::MatrixChanged);
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55 | *Minv = M->invert();
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56 | }
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57 |
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58 | Box::~Box()
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59 | {
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60 | delete M;
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61 | delete Minv;
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62 | }
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63 |
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64 | const RealSpaceMatrix &Box::getM() const
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65 | {
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66 | return *M;
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67 | }
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68 |
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69 | const RealSpaceMatrix &Box::getMinv() const
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70 | {
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71 | return *Minv;
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72 | }
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73 |
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74 | Vector Box::enforceBoundaryConditions(const Vector &point) const{
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75 | return point;
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76 | }
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77 |
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78 | const BoundaryConditions::Conditions_t & Box::getConditions() const
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79 | {
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80 | return conditions.get();
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81 | }
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82 |
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83 | double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const
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84 | {
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85 | return point1.DistanceSquared(point2);
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86 | }
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87 |
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88 | bool Box::isValid(const Vector &p) const
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89 | {
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90 | return true;
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91 | }
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92 |
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93 | void Box::setM(RealSpaceMatrix _M)
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94 | {
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95 | OBSERVE;
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96 | NOTIFY(MatrixChanged);
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97 | delete M;
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98 | M = new RealSpaceMatrix(_M);
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99 | *Minv = M->invert();
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100 | }
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