| [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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|  | 68 | const RealSpaceMatrix &Box::getMinv() const | 
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|  | 69 | { | 
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|  | 70 | return *Minv; | 
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|  | 71 | } | 
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|  | 72 |  | 
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| [712886] | 73 | Vector Box::enforceBoundaryConditions(const Vector &point) const{ | 
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| [c52e08] | 74 | return point; | 
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|  | 75 | } | 
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|  | 76 |  | 
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|  | 77 | const BoundaryConditions::Conditions_t & Box::getConditions() const | 
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| [2ced6b] | 78 | { | 
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| [d66cb7] | 79 | return conditions.get(); | 
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| [2ced6b] | 80 | } | 
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|  | 81 |  | 
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| [c52e08] | 82 | double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const | 
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|  | 83 | { | 
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|  | 84 | return point1.DistanceSquared(point2); | 
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|  | 85 | } | 
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|  | 86 |  | 
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| [2a0271] | 87 | bool Box::isValid(const Vector &p) const | 
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|  | 88 | { | 
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|  | 89 | return true; | 
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|  | 90 | } | 
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|  | 91 |  | 
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| [69459d] | 92 | void Box::setM(RealSpaceMatrix _M) | 
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|  | 93 | { | 
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|  | 94 | OBSERVE; | 
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|  | 95 | NOTIFY(MatrixChanged); | 
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|  | 96 | delete M; | 
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|  | 97 | M = new RealSpaceMatrix(_M); | 
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|  | 98 | *Minv = M->invert(); | 
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|  | 99 | } | 
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