| [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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