[2ced6b] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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[0aa122] | 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
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[94d5ac6] | 5 | *
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| 6 | *
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| 7 | * This file is part of MoleCuilder.
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| 8 | *
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| 9 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 10 | * it under the terms of the GNU General Public License as published by
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| 11 | * the Free Software Foundation, either version 2 of the License, or
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| 12 | * (at your option) any later version.
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| 13 | *
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| 14 | * MoleCuilder is distributed in the hope that it will be useful,
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| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 17 | * GNU General Public License for more details.
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| 18 | *
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| 19 | * You should have received a copy of the GNU General Public License
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| 20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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[2ced6b] | 21 | */
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| 22 |
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| 23 | /*
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| 24 | * ObserverBoxStub.cpp
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| 25 | *
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| 26 | * Created on: Dec 22, 2011
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| 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 | // include config.h
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| 31 | #ifdef HAVE_CONFIG_H
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| 32 | #include <config.h>
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| 33 | #endif
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| 34 |
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| 35 | #include "CodePatterns/MemDebug.hpp"
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| 36 |
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| 37 | #include "Box.hpp"
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| 38 |
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| 39 | #include "CodePatterns/Observer/Channels.hpp"
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| 40 | #include "CodePatterns/Observer/Notification.hpp"
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| 41 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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| 42 |
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| 43 |
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| 44 | Box::Box(RealSpaceMatrix _M) :
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| 45 | Observable("Box"),
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| 46 | M( new RealSpaceMatrix(_M) ),
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| 47 | Minv( new RealSpaceMatrix )
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| 48 | {
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| 49 | // observable stuff
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| 50 | Channels *OurChannel = new Channels;
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| 51 | NotificationChannels.insert( std::make_pair(this, OurChannel) );
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| 52 | // add instance for each notification type
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| 53 | OurChannel->addChannel(Box::MatrixChanged);
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| 54 | *Minv = M->invert();
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| 55 | }
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| 56 |
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| 57 | Box::~Box()
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| 58 | {
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| 59 | // observable stuff
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| 60 | std::map<Observable *, Channels*>::iterator iter = NotificationChannels.find(this);
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| 61 | delete iter->second;
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| 62 | NotificationChannels.erase(iter);
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| 63 |
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| 64 | delete M;
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| 65 | delete Minv;
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| 66 | }
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| 67 |
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[15463a] | 68 | const RealSpaceMatrix &Box::getM() const
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| 69 | {
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| 70 | return *M;
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| 71 | }
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| 72 |
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[2ced6b] | 73 | const RealSpaceMatrix &Box::getMinv() const
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| 74 | {
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| 75 | return *Minv;
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| 76 | }
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| 77 |
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[712886] | 78 | Vector Box::enforceBoundaryConditions(const Vector &point) const{
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[c52e08] | 79 | return point;
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| 80 | }
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| 81 |
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| 82 | const BoundaryConditions::Conditions_t & Box::getConditions() const
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[2ced6b] | 83 | {
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[d66cb7] | 84 | return conditions.get();
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[2ced6b] | 85 | }
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| 86 |
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[c52e08] | 87 | double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const
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| 88 | {
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| 89 | return point1.DistanceSquared(point2);
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| 90 | }
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| 91 |
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[2a0271] | 92 | bool Box::isValid(const Vector &p) const
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| 93 | {
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| 94 | return true;
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| 95 | }
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| 96 |
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[69459d] | 97 | void Box::setM(RealSpaceMatrix _M)
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| 98 | {
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| 99 | OBSERVE;
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| 100 | NOTIFY(MatrixChanged);
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| 101 | delete M;
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| 102 | M = new RealSpaceMatrix(_M);
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| 103 | *Minv = M->invert();
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| 104 | }
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