| [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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| [5aaa43] | 5 |  * Copyright (C)  2013 Frederik Heber. All rights reserved.
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| [94d5ac6] | 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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| [2ced6b] | 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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| [9eb71b3] | 36 | //#include "CodePatterns/MemDebug.hpp"
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| [2ced6b] | 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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| [574d377] | 52 |   Observable::insertNotificationChannel( std::make_pair(static_cast<Observable *>(this), OurChannel) );
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| [2ced6b] | 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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| [15463a] | 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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| [2ced6b] | 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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| [712886] | 74 | Vector Box::enforceBoundaryConditions(const Vector &point) const{
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| [c52e08] | 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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| [2ced6b] | 79 | {
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| [d66cb7] | 80 |   return conditions.get();
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| [2ced6b] | 81 | }
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 | 82 | 
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| [c52e08] | 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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| [2a0271] | 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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| [25aa5a] | 93 | void Box::setM(const RealSpaceMatrix &_M)
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| [69459d] | 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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