| 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 | * | 
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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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| 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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| 73 | Vector Box::enforceBoundaryConditions(const Vector &point) const{ | 
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| 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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| 78 | { | 
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| 79 | return conditions.get(); | 
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| 80 | } | 
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| 81 |  | 
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| 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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| 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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| 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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