| 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)  2015 Frederik Heber. 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 | * QtObservedMolecule.cpp | 
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| 25 | * | 
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| 26 | *  Created on: Oct 28, 2015 | 
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| 27 | *      Author: heber | 
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| 28 | */ | 
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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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| 36 | #include "QtObservedMolecule.hpp" | 
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| 37 |  | 
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| 38 | #include "UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.hpp" | 
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| 39 |  | 
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| 40 | //#include "CodePatterns/MemDebug.hpp" | 
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| 41 | #include "CodePatterns/Assert.hpp" | 
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| 42 | #include "CodePatterns/Log.hpp" | 
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| 43 |  | 
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| 44 | #include <boost/assign.hpp> | 
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| 45 | #include <boost/bind.hpp> | 
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| 46 |  | 
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| 47 | #include "UIElements/Qt4/InstanceBoard/ObservedValue_wCallback.hpp" | 
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| 48 |  | 
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| 49 | #include "Atom/atom.hpp" | 
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| 50 | #include "Descriptors/MoleculeIdDescriptor.hpp" | 
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| 51 | #include "World.hpp" | 
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| 52 |  | 
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| 53 | using namespace boost::assign; | 
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| 54 |  | 
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| 55 | static const Observable::channels_t getAllObservedChannels() | 
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| 56 | { | 
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| 57 | Observable::channels_t channels; | 
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| 58 | channels += | 
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| 59 | molecule::AtomInserted, | 
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| 60 | molecule::AtomMoved, | 
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| 61 | molecule::AtomRemoved, | 
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| 62 | molecule::FormulaChanged, | 
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| 63 | molecule::IndexChanged, | 
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| 64 | molecule::MoleculeNameChanged, | 
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| 65 | molecule::BoundingBoxChanged, | 
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| 66 | molecule::SelectionChanged; | 
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| 67 | return channels; | 
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| 68 | } | 
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| 69 |  | 
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| 70 | static const Observable::channels_t getAllAtomCountChannels() | 
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| 71 | { | 
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| 72 | Observable::channels_t channels; | 
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| 73 | channels += | 
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| 74 | molecule::AtomInserted, | 
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| 75 | molecule::AtomRemoved; | 
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| 76 | return channels; | 
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| 77 | } | 
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| 78 |  | 
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| 79 | static const Observable::channels_t getAllCenterChannels() | 
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| 80 | { | 
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| 81 | Observable::channels_t channels; | 
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| 82 | channels += | 
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| 83 | molecule::AtomInserted, | 
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| 84 | molecule::AtomMoved, | 
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| 85 | molecule::AtomRemoved; | 
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| 86 | return channels; | 
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| 87 | } | 
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| 88 |  | 
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| 89 | // static instances | 
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| 90 | const Observable::channels_t QtObservedMolecule::AtomCountChannels(getAllAtomCountChannels()); | 
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| 91 | const Observable::channels_t QtObservedMolecule::BondCountChannels(getAllAtomCountChannels()); | 
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| 92 | const Observable::channels_t QtObservedMolecule::BoundingBoxChannels(1, molecule::BoundingBoxChanged); | 
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| 93 | const Observable::channels_t QtObservedMolecule::FormulaStringChannels(1, molecule::FormulaChanged); | 
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| 94 | const Observable::channels_t QtObservedMolecule::CenterChannels(getAllCenterChannels()); | 
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| 95 | const Observable::channels_t QtObservedMolecule::IndexChannels(1, molecule::IndexChanged); | 
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| 96 | const Observable::channels_t QtObservedMolecule::NameChannels(1, molecule::MoleculeNameChanged); | 
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| 97 | const Observable::channels_t QtObservedMolecule::NonHydrogenCountChannels(1, molecule::FormulaChanged); | 
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| 98 | const Observable::channels_t QtObservedMolecule::SelectedChannels(1, molecule::SelectionChanged); | 
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| 99 |  | 
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| 100 | QtObservedMolecule::QtObservedMolecule( | 
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| 101 | const moleculeId_t _id, | 
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| 102 | const molecule * const _mol, | 
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| 103 | QtObservedInstanceBoard &_board, | 
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| 104 | QWidget * _parent) : | 
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| 105 | QWidget(_parent), | 
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| 106 | Observer("QtObservedMolecule"), | 
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| 107 | subjectKilledCount(0), | 
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| 108 | AllsignedOnChannels(getAllObservedChannels().size()), | 
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| 109 | signedOffChannels(0), | 
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| 110 | owner(NULL), | 
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| 111 | index(static_cast<const ObservedValue_Index_t>(const_cast<const QtObservedMolecule * const>(this))), | 
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| 112 | board(_board), | 
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| 113 | BoardIsGone(false), | 
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| 114 | ObservedValues(QtObservedMolecule::MAX_ObservedTypes) | 
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| 115 | { | 
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| 116 | boost::function<void ()> moleculeSubjectKilled( | 
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| 117 | boost::bind(&QtObservedMolecule::countValuesSubjectKilled, | 
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| 118 | boost::ref(*this), | 
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| 119 | boost::bind(&QtObservedMolecule::getIndex, boost::ref(*this)))); | 
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| 120 | initObservedValues(ObservedValues, _id, _mol, moleculeSubjectKilled); | 
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| 121 |  | 
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| 122 | // activating Observer is done by ObservedValueContainer when it's prepared | 
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| 123 | } | 
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| 124 |  | 
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| 125 | QtObservedMolecule::~QtObservedMolecule() | 
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| 126 | { | 
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| 127 | boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MolIndex])->noteCallBackIsGone(); | 
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| 128 | boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[AtomCount])->noteCallBackIsGone(); | 
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| 129 | boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[BondCount])->noteCallBackIsGone(); | 
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| 130 | boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(ObservedValues[BoundingBox])->noteCallBackIsGone(); | 
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| 131 | boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[FormulaString])->noteCallBackIsGone(); | 
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| 132 | boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[MolCenter])->noteCallBackIsGone(); | 
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| 133 | boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[MolName])->noteCallBackIsGone(); | 
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| 134 | boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[NonHydrogenCount])->noteCallBackIsGone(); | 
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| 135 | boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[MolSelected])->noteCallBackIsGone(); | 
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| 136 |  | 
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| 137 | deactivateObserver(); | 
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| 138 |  | 
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| 139 | destroyObservedValues(ObservedValues); | 
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| 140 | } | 
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| 141 |  | 
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| 142 | void QtObservedMolecule::deactivateObserver() | 
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| 143 | { | 
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| 144 | if (owner != NULL) { | 
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| 145 | Observable::channels_t channels = getAllObservedChannels(); | 
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| 146 | for (Observable::channels_t::const_iterator iter = channels.begin(); | 
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| 147 | iter != channels.end(); ++iter) | 
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| 148 | owner->signOff(this, *iter); | 
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| 149 | owner = NULL; | 
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| 150 | signedOffChannels = AllsignedOnChannels; | 
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| 151 | if (!BoardIsGone) | 
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| 152 | board.markObservedMoleculeAsDisconnected(getIndex()); | 
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| 153 | } | 
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| 154 | } | 
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| 155 |  | 
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| 156 | void QtObservedMolecule::activateObserver() | 
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| 157 | { | 
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| 158 | // sign on as observer (obtain non-const instance before) | 
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| 159 | const molecule * const _molecule = getMolecule(getMolIndex()); | 
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| 160 | if (_molecule != NULL) { | 
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| 161 | Observable::channels_t channels = getAllObservedChannels(); | 
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| 162 | owner = static_cast<const Observable *>(_molecule); | 
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| 163 | for (Observable::channels_t::const_iterator iter = channels.begin(); | 
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| 164 | iter != channels.end(); ++iter) | 
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| 165 | owner->signOn(this, *iter); | 
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| 166 | if (!BoardIsGone) | 
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| 167 | board.markObservedMoleculeAsConnected(getIndex()); | 
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| 168 | } else | 
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| 169 | signedOffChannels = AllsignedOnChannels; | 
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| 170 | } | 
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| 171 |  | 
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| 172 | void QtObservedMolecule::update(Observable *publisher) | 
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| 173 | { | 
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| 174 | ASSERT(0, | 
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| 175 | "QtObservedMolecule::update() - general update from unexpected source."); | 
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| 176 | } | 
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| 177 |  | 
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| 178 | void QtObservedMolecule::subjectKilled(Observable *publisher) | 
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| 179 | { | 
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| 180 | ++signedOffChannels; | 
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| 181 |  | 
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| 182 | checkForRemoval(getIndex()); | 
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| 183 | } | 
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| 184 |  | 
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| 185 | void QtObservedMolecule::countValuesSubjectKilled(ObservedValue_Index_t _id) | 
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| 186 | { | 
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| 187 | ASSERT( _id == getIndex(), | 
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| 188 | "QtObservedAtom::countValuesSubjectKilled() - molecule "+toString(getIndex()) | 
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| 189 | +" received countValuesSubjectKilled for molecule id "+toString(_id)+"."); | 
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| 190 |  | 
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| 191 | ++subjectKilledCount; | 
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| 192 |  | 
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| 193 | checkForRemoval(_id); | 
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| 194 | } | 
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| 195 |  | 
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| 196 | void QtObservedMolecule::checkForRemoval(ObservedValue_Index_t _id) | 
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| 197 | { | 
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| 198 | if ((signedOffChannels == AllsignedOnChannels) && (subjectKilledCount == MAX_ObservedTypes)) { | 
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| 199 | // remove owner: no more signOff needed | 
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| 200 | owner = NULL; | 
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| 201 |  | 
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| 202 | emit moleculeRemoved(); | 
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| 203 |  | 
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| 204 | if (!BoardIsGone) { | 
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| 205 | board.markObservedMoleculeAsDisconnected(_id); | 
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| 206 | board.markObservedMoleculeForErase(_id); | 
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| 207 | } | 
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| 208 | } | 
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| 209 | } | 
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| 210 |  | 
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| 211 | void QtObservedMolecule::recieveNotification(Observable *publisher, Notification_ptr notification) | 
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| 212 | { | 
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| 213 | const molecule * const _molecule = getMolecule(getMolIndex()); | 
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| 214 | // when molecule is NULL we will soon get destroyed anyway | 
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| 215 | if (_molecule == NULL) | 
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| 216 | return; | 
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| 217 | if (publisher == dynamic_cast<const Observable*>(_molecule)){ | 
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| 218 | // notification from atom | 
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| 219 | #ifdef LOG_OBSERVER | 
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| 220 | observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(static_cast<Observer *>(this)) | 
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| 221 | << " received notification from molecule " << getMolIndex() << " for channel " | 
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| 222 | << notification->getChannelNo() << "."; | 
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| 223 | #endif | 
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| 224 | switch (notification->getChannelNo()) { | 
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| 225 | case molecule::AtomInserted: | 
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| 226 | { | 
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| 227 | const atomId_t _id = _molecule->lastChangedAtomId(); | 
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| 228 | QtObservedAtom::ptr _atom = board.getObservedAtom(_id); | 
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| 229 | emit atomcountChanged(); | 
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| 230 | emit atomInserted(_atom, this); | 
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| 231 | emit bondcountChanged(); | 
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| 232 | emit boundingboxChanged(); | 
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| 233 | emit centerChanged(); | 
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| 234 | emit tesselationhullChanged(); | 
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| 235 | break; | 
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| 236 | } | 
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| 237 | case molecule::AtomMoved: | 
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| 238 | { | 
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| 239 | emit boundingboxChanged(); | 
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| 240 | emit centerChanged(); | 
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| 241 | emit tesselationhullChanged(); | 
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| 242 | break; | 
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| 243 | } | 
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| 244 | case molecule::AtomRemoved: | 
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| 245 | { | 
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| 246 | const atomId_t _id = _molecule->lastChangedAtomId(); | 
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| 247 | QtObservedAtom::ptr _atom = board.getObservedAtom(_id); | 
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| 248 | emit atomcountChanged(); | 
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| 249 | emit atomRemoved(_atom->getIndex(), this); | 
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| 250 | emit bondcountChanged(); | 
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| 251 | emit boundingboxChanged(); | 
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| 252 | emit centerChanged(); | 
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| 253 | emit tesselationhullChanged(); | 
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| 254 | break; | 
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| 255 | } | 
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| 256 | case molecule::BoundingBoxChanged: | 
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| 257 | { | 
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| 258 | #ifdef LOG_OBSERVER | 
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| 259 | observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that bounding box has changed."; | 
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| 260 | #endif | 
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| 261 | emit tesselationhullChanged(); | 
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| 262 | emit boundingboxChanged(); | 
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| 263 | break; | 
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| 264 | } | 
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| 265 | case molecule::FormulaChanged: | 
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| 266 | { | 
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| 267 | emit formulaChanged(); | 
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| 268 | emit nononhydrogenChanged(); | 
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| 269 | break; | 
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| 270 | } | 
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| 271 | case molecule::IndexChanged: | 
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| 272 | { | 
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| 273 | #ifdef LOG_OBSERVER | 
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| 274 | const atomId_t _id = _molecule->lastChangedAtomId(); | 
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| 275 | observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that atom "+toString(_id)+"'s index has changed."; | 
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| 276 | #endif | 
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| 277 | emit indexChanged(); | 
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| 278 | break; | 
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| 279 | } | 
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| 280 | case molecule::MoleculeNameChanged: | 
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| 281 | { | 
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| 282 | #ifdef LOG_OBSERVER | 
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| 283 | observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that name has changed."; | 
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| 284 | #endif | 
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| 285 | emit nameChanged(); | 
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| 286 | break; | 
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| 287 | } | 
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| 288 | case molecule::SelectionChanged: | 
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| 289 | { | 
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| 290 | #ifdef LOG_OBSERVER | 
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| 291 | observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that selected has changed."; | 
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| 292 | #endif | 
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| 293 | emit selectedChanged(); | 
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| 294 | break; | 
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| 295 | } | 
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| 296 | default: | 
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| 297 | break; | 
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| 298 | } | 
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| 299 | } | 
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| 300 | } | 
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| 301 |  | 
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| 302 | const molecule * const QtObservedMolecule::getMolecule(const moleculeId_t _id) | 
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| 303 | { | 
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| 304 | const molecule * const mol = const_cast<const World &>(World::getInstance()). | 
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| 305 | getMolecule(MoleculeById(_id)); | 
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| 306 | return mol; | 
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| 307 | } | 
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| 308 |  | 
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| 309 | static molecule::BoundingBoxInfo initBoundingBox() | 
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| 310 | { | 
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| 311 | molecule::BoundingBoxInfo info; | 
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| 312 | info.position = zeroVec; | 
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| 313 | info.radius = 0.; | 
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| 314 | return info; | 
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| 315 | } | 
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| 316 |  | 
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| 317 | void QtObservedMolecule::initObservedValues( | 
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| 318 | ObservedValues_t &_ObservedValues, | 
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| 319 | const moleculeId_t _molid, | 
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| 320 | const molecule * const _molref, | 
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| 321 | const boost::function<void()> &_subjectKilled) | 
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| 322 | { | 
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| 323 | ASSERT( _ObservedValues.size() == MAX_ObservedTypes, | 
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| 324 | "QtObservedMolecule::initObservedValues() - given ObservedValues has not correct size."); | 
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| 325 |  | 
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| 326 | // fill ObservedValues: then all the other that need index | 
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| 327 | const boost::function<moleculeId_t ()> MolIndexUpdater( | 
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| 328 | boost::bind(&QtObservedMolecule::updateIndex, boost::cref(*_molref))); | 
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| 329 | const boost::function<int ()> AtomCountUpdater( | 
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| 330 | boost::bind(&QtObservedMolecule::updateAtomCount, boost::cref(*_molref))); | 
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| 331 | const boost::function<int ()> BondCountUpdater( | 
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| 332 | boost::bind(&QtObservedMolecule::updateBondCount, boost::cref(*_molref))); | 
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| 333 | const boost::function<Vector ()> MolCenterUpdater( | 
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| 334 | boost::bind(&QtObservedMolecule::updateCenter, boost::cref(*_molref))); | 
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| 335 | const boost::function<std::string ()> MolFormulaUpdater( | 
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| 336 | boost::bind(&QtObservedMolecule::updateFormulaString, boost::cref(*_molref))); | 
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| 337 | const boost::function<std::string ()> MolNameUpdater( | 
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| 338 | boost::bind(&QtObservedMolecule::updateName, boost::cref(*_molref))); | 
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| 339 | const boost::function<int ()> NonHydrogenCountUpdater( | 
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| 340 | boost::bind(&QtObservedMolecule::updateNonHydrogenCount, boost::cref(*_molref))); | 
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| 341 | const boost::function<molecule::BoundingBoxInfo ()> BoundingBoxUpdater( | 
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| 342 | boost::bind(&QtObservedMolecule::updateBoundingBox, boost::cref(*_molref))); | 
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| 343 | const boost::function<bool ()> SelectedUpdater( | 
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| 344 | boost::bind(&QtObservedMolecule::updateSelected, boost::cref(*_molref))); | 
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| 345 |  | 
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| 346 | _ObservedValues[MolIndex] = new ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t>( | 
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| 347 | _molref, | 
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| 348 | MolIndexUpdater, | 
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| 349 | "MoleculeIndex_"+toString(_molid), | 
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| 350 | _molid, | 
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| 351 | IndexChannels, | 
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| 352 | _subjectKilled); | 
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| 353 | _ObservedValues[AtomCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>( | 
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| 354 | _molref, | 
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| 355 | AtomCountUpdater, | 
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| 356 | "MoleculeAtomCount_"+toString(_molid), | 
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| 357 | AtomCountUpdater(), | 
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| 358 | AtomCountChannels, | 
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| 359 | _subjectKilled); | 
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| 360 | _ObservedValues[BondCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>( | 
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| 361 | _molref, | 
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| 362 | BondCountUpdater, | 
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| 363 | "MoleculeBondCount_"+toString(_molid), | 
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| 364 | BondCountUpdater(), | 
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| 365 | BondCountChannels, | 
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| 366 | _subjectKilled); | 
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| 367 | _ObservedValues[BoundingBox] = new ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t>( | 
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| 368 | _molref, | 
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| 369 | BoundingBoxUpdater, | 
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| 370 | "MoleculeBoundingBox_"+toString(_molid), | 
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| 371 | initBoundingBox(), | 
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| 372 | BoundingBoxChannels, | 
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| 373 | _subjectKilled); | 
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| 374 | _ObservedValues[FormulaString] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>( | 
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| 375 | _molref, | 
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| 376 | MolFormulaUpdater, | 
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| 377 | "MoleculeFormula_"+toString(_molid), | 
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| 378 | MolFormulaUpdater(), | 
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| 379 | FormulaStringChannels, | 
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| 380 | _subjectKilled); | 
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| 381 | _ObservedValues[MolCenter] = new ObservedValue_wCallback<Vector, ObservedValue_Index_t>( | 
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| 382 | _molref, | 
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| 383 | MolCenterUpdater, | 
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| 384 | "MoleculeCenter_"+toString(_molid), | 
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| 385 | MolCenterUpdater(), | 
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| 386 | CenterChannels, | 
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| 387 | _subjectKilled); | 
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| 388 | _ObservedValues[MolName] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>( | 
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| 389 | _molref, | 
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| 390 | MolNameUpdater, | 
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| 391 | "MoleculeName_"+toString(_molid), | 
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| 392 | MolNameUpdater(), | 
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| 393 | NameChannels, | 
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| 394 | _subjectKilled); | 
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| 395 | _ObservedValues[NonHydrogenCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>( | 
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| 396 | _molref, | 
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| 397 | NonHydrogenCountUpdater, | 
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| 398 | "MoleculeNonHydrogenCount_"+toString(_molid), | 
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| 399 | NonHydrogenCountUpdater(), | 
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| 400 | NonHydrogenCountChannels, | 
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| 401 | _subjectKilled); | 
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| 402 | _ObservedValues[MolSelected] = new ObservedValue_wCallback<bool, ObservedValue_Index_t>( | 
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| 403 | _molref, | 
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| 404 | SelectedUpdater, | 
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| 405 | "MoleculeSelected_"+toString(_molid), | 
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| 406 | SelectedUpdater(), | 
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| 407 | SelectedChannels, | 
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| 408 | _subjectKilled); | 
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| 409 | } | 
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| 410 |  | 
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| 411 | void QtObservedMolecule::destroyObservedValues( | 
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| 412 | std::vector<boost::any> &_ObservedValues) | 
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| 413 | { | 
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| 414 | delete boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(_ObservedValues[MolIndex]); | 
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| 415 | delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[AtomCount]); | 
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| 416 | delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[BondCount]); | 
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| 417 | delete boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(_ObservedValues[BoundingBox]); | 
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| 418 | delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[FormulaString]); | 
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| 419 | delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[MolCenter]); | 
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| 420 | delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[MolName]); | 
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| 421 | delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[NonHydrogenCount]); | 
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| 422 | delete boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(_ObservedValues[MolSelected]); | 
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| 423 | _ObservedValues.clear(); | 
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| 424 | } | 
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| 425 |  | 
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| 426 | #ifdef HAVE_INLINE | 
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| 427 | inline | 
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| 428 | #endif | 
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| 429 | int QtObservedMolecule::updateAtomCount(const molecule &mol) | 
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| 430 | { | 
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| 431 | return mol.getAtomCount(); | 
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| 432 | } | 
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| 433 |  | 
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| 434 | #ifdef HAVE_INLINE | 
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| 435 | inline | 
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| 436 | #endif | 
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| 437 | int QtObservedMolecule::updateBondCount(const molecule &mol) | 
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| 438 | { | 
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| 439 | return mol.getBondCount(); | 
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| 440 | } | 
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| 441 |  | 
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| 442 | #ifdef HAVE_INLINE | 
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| 443 | inline | 
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| 444 | #endif | 
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| 445 | molecule::BoundingBoxInfo QtObservedMolecule::updateBoundingBox(const molecule &mol) | 
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| 446 | { | 
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| 447 | return mol.getBoundingBox(); | 
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| 448 | } | 
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| 449 |  | 
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| 450 | #ifdef HAVE_INLINE | 
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| 451 | inline | 
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| 452 | #endif | 
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| 453 | std::string QtObservedMolecule::updateFormulaString(const molecule &mol) | 
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| 454 | { | 
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| 455 | return mol.getFormula().toString(); | 
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| 456 | } | 
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| 457 |  | 
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| 458 | #ifdef HAVE_INLINE | 
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| 459 | inline | 
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| 460 | #endif | 
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| 461 | Vector QtObservedMolecule::updateCenter(const molecule &mol) | 
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| 462 | { | 
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| 463 | return mol.DetermineCenterOfAll(); | 
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| 464 | } | 
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| 465 |  | 
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| 466 | #ifdef HAVE_INLINE | 
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| 467 | inline | 
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| 468 | #endif | 
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| 469 | moleculeId_t QtObservedMolecule::updateIndex(const molecule &mol) | 
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| 470 | { | 
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| 471 | return mol.getId(); | 
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| 472 | } | 
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| 473 |  | 
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| 474 | #ifdef HAVE_INLINE | 
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| 475 | inline | 
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| 476 | #endif | 
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| 477 | std::string QtObservedMolecule::updateName(const molecule &mol) | 
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| 478 | { | 
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| 479 | return mol.getName(); | 
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| 480 | } | 
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| 481 |  | 
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| 482 | #ifdef HAVE_INLINE | 
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| 483 | inline | 
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| 484 | #endif | 
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| 485 | int QtObservedMolecule::updateNonHydrogenCount(const molecule &mol) | 
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| 486 | { | 
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| 487 | return mol.getNoNonHydrogen(); | 
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| 488 | } | 
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| 489 |  | 
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| 490 | #ifdef HAVE_INLINE | 
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| 491 | inline | 
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| 492 | #endif | 
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| 493 | bool QtObservedMolecule::updateSelected(const molecule &mol) | 
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| 494 | { | 
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| 495 | return mol.getSelected(); | 
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| 496 | } | 
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| 497 |  | 
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| 498 | ObservedValue_Index_t QtObservedMolecule::getIndex() const | 
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| 499 | { | 
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| 500 | ASSERT( index != NULL, | 
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| 501 | "QtObservedMolecule::getIndex() - index is NULL"); | 
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| 502 | return index; | 
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| 503 | } | 
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| 504 |  | 
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| 505 | const int& QtObservedMolecule::getAtomCount() const | 
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| 506 | { | 
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| 507 | return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[AtomCount])->get(); | 
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| 508 | } | 
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| 509 |  | 
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| 510 | const int& QtObservedMolecule::getBondCount() const | 
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| 511 | { | 
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| 512 | return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[BondCount])->get(); | 
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| 513 | } | 
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| 514 |  | 
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| 515 | const std::string& QtObservedMolecule::getMolFormula() const | 
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| 516 | { | 
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| 517 | return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[FormulaString])->get(); | 
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| 518 | } | 
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| 519 |  | 
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| 520 | const Vector& QtObservedMolecule::getMolCenter() const | 
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| 521 | { | 
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| 522 | return boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[MolCenter])->get(); | 
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| 523 | } | 
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| 524 |  | 
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| 525 | const moleculeId_t& QtObservedMolecule::getMolIndex() const | 
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| 526 | { | 
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| 527 | return boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MolIndex])->get(); | 
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| 528 | } | 
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| 529 |  | 
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| 530 | const std::string& QtObservedMolecule::getMolName() const | 
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| 531 | { | 
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| 532 | return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[MolName])->get(); | 
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| 533 | } | 
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| 534 |  | 
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| 535 | const int& QtObservedMolecule::getNonHydrogenCount() const | 
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| 536 | { | 
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| 537 | return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[NonHydrogenCount])->get(); | 
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| 538 | } | 
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| 539 |  | 
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| 540 | const molecule::BoundingBoxInfo& QtObservedMolecule::getBoundingBox() const | 
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| 541 | { | 
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| 542 | return boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(ObservedValues[BoundingBox])->get(); | 
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| 543 | } | 
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| 544 |  | 
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| 545 | const bool& QtObservedMolecule::getMolSelected() const | 
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| 546 | { | 
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| 547 | return boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[MolSelected])->get(); | 
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| 548 | } | 
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