| 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),
 | 
|---|
| 399 |       NonHydrogenCountUpdater(),
 | 
|---|
| 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,
 | 
|---|
| 404 |       SelectedUpdater,
 | 
|---|
| 405 |       "MoleculeSelected_"+toString(_molid),
 | 
|---|
| 406 |       SelectedUpdater(),
 | 
|---|
| 407 |       SelectedChannels,
 | 
|---|
| 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 | {
 | 
|---|
| 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]);
 | 
|---|
| 416 |   delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[BondCount]);
 | 
|---|
| 417 |   delete boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(_ObservedValues[BoundingBox]);
 | 
|---|
| 418 |   delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[FormulaString]);
 | 
|---|
| 419 |   delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[MolCenter]);
 | 
|---|
| 420 |   delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[MolName]);
 | 
|---|
| 421 |   delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[NonHydrogenCount]);
 | 
|---|
| 422 |   delete boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(_ObservedValues[MolSelected]);
 | 
|---|
| 423 |   _ObservedValues.clear();
 | 
|---|
| 424 | }
 | 
|---|
| 425 | 
 | 
|---|
| 426 | #ifdef HAVE_INLINE
 | 
|---|
| 427 | inline
 | 
|---|
| 428 | #endif
 | 
|---|
| 429 | int QtObservedMolecule::updateAtomCount(const molecule &mol)
 | 
|---|
| 430 | {
 | 
|---|
| 431 |   return mol.getAtomCount();
 | 
|---|
| 432 | }
 | 
|---|
| 433 | 
 | 
|---|
| 434 | #ifdef HAVE_INLINE
 | 
|---|
| 435 | inline
 | 
|---|
| 436 | #endif
 | 
|---|
| 437 | int QtObservedMolecule::updateBondCount(const molecule &mol)
 | 
|---|
| 438 | {
 | 
|---|
| 439 |   return mol.getBondCount();
 | 
|---|
| 440 | }
 | 
|---|
| 441 | 
 | 
|---|
| 442 | #ifdef HAVE_INLINE
 | 
|---|
| 443 | inline
 | 
|---|
| 444 | #endif
 | 
|---|
| 445 | molecule::BoundingBoxInfo QtObservedMolecule::updateBoundingBox(const molecule &mol)
 | 
|---|
| 446 | {
 | 
|---|
| 447 |   return mol.getBoundingBox();
 | 
|---|
| 448 | }
 | 
|---|
| 449 | 
 | 
|---|
| 450 | #ifdef HAVE_INLINE
 | 
|---|
| 451 | inline
 | 
|---|
| 452 | #endif
 | 
|---|
| 453 | std::string QtObservedMolecule::updateFormulaString(const molecule &mol)
 | 
|---|
| 454 | {
 | 
|---|
| 455 |   return mol.getFormula().toString();
 | 
|---|
| 456 | }
 | 
|---|
| 457 | 
 | 
|---|
| 458 | #ifdef HAVE_INLINE
 | 
|---|
| 459 | inline
 | 
|---|
| 460 | #endif
 | 
|---|
| 461 | Vector QtObservedMolecule::updateCenter(const molecule &mol)
 | 
|---|
| 462 | {
 | 
|---|
| 463 |   return mol.DetermineCenterOfAll();
 | 
|---|
| 464 | }
 | 
|---|
| 465 | 
 | 
|---|
| 466 | #ifdef HAVE_INLINE
 | 
|---|
| 467 | inline
 | 
|---|
| 468 | #endif
 | 
|---|
| 469 | moleculeId_t QtObservedMolecule::updateIndex(const molecule &mol)
 | 
|---|
| 470 | {
 | 
|---|
| 471 |   return mol.getId();
 | 
|---|
| 472 | }
 | 
|---|
| 473 | 
 | 
|---|
| 474 | #ifdef HAVE_INLINE
 | 
|---|
| 475 | inline
 | 
|---|
| 476 | #endif
 | 
|---|
| 477 | std::string QtObservedMolecule::updateName(const molecule &mol)
 | 
|---|
| 478 | {
 | 
|---|
| 479 |   return mol.getName();
 | 
|---|
| 480 | }
 | 
|---|
| 481 | 
 | 
|---|
| 482 | #ifdef HAVE_INLINE
 | 
|---|
| 483 | inline
 | 
|---|
| 484 | #endif
 | 
|---|
| 485 | int QtObservedMolecule::updateNonHydrogenCount(const molecule &mol)
 | 
|---|
| 486 | {
 | 
|---|
| 487 |   return mol.getNoNonHydrogen();
 | 
|---|
| 488 | }
 | 
|---|
| 489 | 
 | 
|---|
| 490 | #ifdef HAVE_INLINE
 | 
|---|
| 491 | inline
 | 
|---|
| 492 | #endif
 | 
|---|
| 493 | bool QtObservedMolecule::updateSelected(const molecule &mol)
 | 
|---|
| 494 | {
 | 
|---|
| 495 |   return mol.getSelected();
 | 
|---|
| 496 | }
 | 
|---|
| 497 | 
 | 
|---|
| 498 | ObservedValue_Index_t QtObservedMolecule::getIndex() const
 | 
|---|
| 499 | {
 | 
|---|
| 500 |   ASSERT( index != NULL,
 | 
|---|
| 501 |       "QtObservedMolecule::getIndex() - index is NULL");
 | 
|---|
| 502 |   return index;
 | 
|---|
| 503 | }
 | 
|---|
| 504 | 
 | 
|---|
| 505 | const int& QtObservedMolecule::getAtomCount() const
 | 
|---|
| 506 | {
 | 
|---|
| 507 |   return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[AtomCount])->get();
 | 
|---|
| 508 | }
 | 
|---|
| 509 | 
 | 
|---|
| 510 | const int& QtObservedMolecule::getBondCount() const
 | 
|---|
| 511 | {
 | 
|---|
| 512 |   return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[BondCount])->get();
 | 
|---|
| 513 | }
 | 
|---|
| 514 | 
 | 
|---|
| 515 | const std::string& QtObservedMolecule::getMolFormula() const
 | 
|---|
| 516 | {
 | 
|---|
| 517 |   return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[FormulaString])->get();
 | 
|---|
| 518 | }
 | 
|---|
| 519 | 
 | 
|---|
| 520 | const Vector& QtObservedMolecule::getMolCenter() const
 | 
|---|
| 521 | {
 | 
|---|
| 522 |   return boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[MolCenter])->get();
 | 
|---|
| 523 | }
 | 
|---|
| 524 | 
 | 
|---|
| 525 | const moleculeId_t& QtObservedMolecule::getMolIndex() const
 | 
|---|
| 526 | {
 | 
|---|
| 527 |   return boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MolIndex])->get();
 | 
|---|
| 528 | }
 | 
|---|
| 529 | 
 | 
|---|
| 530 | const std::string& QtObservedMolecule::getMolName() const
 | 
|---|
| 531 | {
 | 
|---|
| 532 |   return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[MolName])->get();
 | 
|---|
| 533 | }
 | 
|---|
| 534 | 
 | 
|---|
| 535 | const int& QtObservedMolecule::getNonHydrogenCount() const
 | 
|---|
| 536 | {
 | 
|---|
| 537 |   return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[NonHydrogenCount])->get();
 | 
|---|
| 538 | }
 | 
|---|
| 539 | 
 | 
|---|
| 540 | const molecule::BoundingBoxInfo& QtObservedMolecule::getBoundingBox() const
 | 
|---|
| 541 | {
 | 
|---|
| 542 |   return boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(ObservedValues[BoundingBox])->get();
 | 
|---|
| 543 | }
 | 
|---|
| 544 | 
 | 
|---|
| 545 | const bool& QtObservedMolecule::getMolSelected() const
 | 
|---|
| 546 | {
 | 
|---|
| 547 |   return boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[MolSelected])->get();
 | 
|---|
| 548 | }
 | 
|---|