[0070aa] | 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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[494478] | 38 | #include "UIElements/Qt4/InstanceBoard/QtObservedInstanceBoard.hpp"
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| 39 |
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[0070aa] | 40 | #include "CodePatterns/MemDebug.hpp"
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[494478] | 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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[5a9e34] | 60 | molecule::AtomMoved,
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[494478] | 61 | molecule::AtomRemoved,
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[1b6415a] | 62 | molecule::FormulaChanged,
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[494478] | 63 | molecule::IndexChanged,
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| 64 | molecule::MoleculeNameChanged,
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[9e9100] | 65 | molecule::BoundingBoxChanged,
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| 66 | molecule::SelectionChanged;
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[494478] | 67 | return channels;
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| 68 | }
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| 69 |
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[1b6415a] | 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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[5a9e34] | 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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[494478] | 89 | // static instances
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[1b6415a] | 90 | const Observable::channels_t QtObservedMolecule::AtomCountChannels(getAllAtomCountChannels());
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[5a9e34] | 91 | const Observable::channels_t QtObservedMolecule::BondCountChannels(getAllAtomCountChannels());
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[494478] | 92 | const Observable::channels_t QtObservedMolecule::BoundingBoxChannels(1, molecule::BoundingBoxChanged);
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[1b6415a] | 93 | const Observable::channels_t QtObservedMolecule::FormulaStringChannels(1, molecule::FormulaChanged);
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[5a9e34] | 94 | const Observable::channels_t QtObservedMolecule::CenterChannels(getAllCenterChannels());
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[494478] | 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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[5a9e34] | 97 | const Observable::channels_t QtObservedMolecule::NonHydrogenCountChannels(1, molecule::FormulaChanged);
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[9e9100] | 98 | const Observable::channels_t QtObservedMolecule::SelectedChannels(1, molecule::SelectionChanged);
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[0070aa] | 99 |
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[98c35c] | 100 | QtObservedMolecule::QtObservedMolecule(
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[62a0ee] | 101 | const moleculeId_t _id,
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| 102 | const molecule * const _mol,
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[494478] | 103 | QtObservedInstanceBoard &_board,
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[98c35c] | 104 | QWidget * _parent) :
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[0070aa] | 105 | QWidget(_parent),
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[98c35c] | 106 | Observer("QtObservedMolecule"),
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[494478] | 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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[1c0961] | 111 | oldId(_id),
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[494478] | 112 | board(_board),
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[04c3a3] | 113 | BoardIsGone(false),
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[62a0ee] | 114 | ObservedValues(QtObservedMolecule::MAX_ObservedTypes)
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[494478] | 115 | {
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[d48a16] | 116 | boost::function<void ()> moleculeSubjectKilled(
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[62a0ee] | 117 | boost::bind(&QtObservedMolecule::countValuesSubjectKilled,
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| 118 | boost::ref(*this),
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[bf6245] | 119 | boost::bind(&QtObservedMolecule::getIndex, boost::ref(*this))));
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[62a0ee] | 120 | initObservedValues(ObservedValues, _id, _mol, moleculeSubjectKilled);
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| 121 |
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[68418e] | 122 | // activating Observer is done by ObservedValueContainer when it's prepared
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[494478] | 123 | }
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[0070aa] | 124 |
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| 125 | QtObservedMolecule::~QtObservedMolecule()
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[494478] | 126 | {
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[bf6245] | 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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[04c3a3] | 136 |
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[494478] | 137 | deactivateObserver();
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[c44763] | 138 |
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| 139 | destroyObservedValues(ObservedValues);
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[494478] | 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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[04c3a3] | 151 | if (!BoardIsGone)
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[59eabc] | 152 | board.markObservedMoleculeAsDisconnected(getIndex());
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[494478] | 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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[04c3a3] | 166 | if (!BoardIsGone)
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[59eabc] | 167 | board.markObservedMoleculeAsConnected(getIndex());
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[494478] | 168 | } else
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| 169 | signedOffChannels = AllsignedOnChannels;
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| 170 | }
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[98c35c] | 171 |
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| 172 | void QtObservedMolecule::update(Observable *publisher)
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[494478] | 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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[98c35c] | 177 |
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| 178 | void QtObservedMolecule::subjectKilled(Observable *publisher)
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[494478] | 179 | {
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| 180 | ++signedOffChannels;
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| 181 |
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[bf6245] | 182 | checkForRemoval(getIndex());
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[62a0ee] | 183 | }
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| 184 |
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[bf6245] | 185 | void QtObservedMolecule::countValuesSubjectKilled(ObservedValue_Index_t _id)
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[62a0ee] | 186 | {
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[bf6245] | 187 | ASSERT( _id == getIndex(),
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| 188 | "QtObservedAtom::countValuesSubjectKilled() - molecule "+toString(getIndex())
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[62a0ee] | 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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[bf6245] | 193 | checkForRemoval(_id);
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[62a0ee] | 194 | }
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| 195 |
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[bf6245] | 196 | void QtObservedMolecule::checkForRemoval(ObservedValue_Index_t _id)
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[62a0ee] | 197 | {
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| 198 | if ((signedOffChannels == AllsignedOnChannels) && (subjectKilledCount == MAX_ObservedTypes)) {
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[494478] | 199 | // remove owner: no more signOff needed
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| 200 | owner = NULL;
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| 201 |
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[5a9e34] | 202 | emit moleculeRemoved();
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[4e6ffe] | 203 |
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| 204 | if (!BoardIsGone) {
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[bf6245] | 205 | board.markObservedMoleculeAsDisconnected(_id);
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| 206 | board.markObservedMoleculeForErase(_id);
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[4e6ffe] | 207 | }
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[494478] | 208 | }
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| 209 | }
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[98c35c] | 210 |
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| 211 | void QtObservedMolecule::recieveNotification(Observable *publisher, Notification_ptr notification)
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[494478] | 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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[1b07b1] | 228 | QtObservedAtom::ptr _atom = board.getObservedAtom(_id);
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[1b6415a] | 229 | emit atomcountChanged();
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[96e145] | 230 | emit atomInserted(_atom, this);
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[5a9e34] | 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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[494478] | 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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[f91ef6] | 247 | QtObservedAtom::ptr _atom = board.getObservedAtom(_id);
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[1b6415a] | 248 | emit atomcountChanged();
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[f91ef6] | 249 | emit atomRemoved(_atom->getIndex(), this);
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[5a9e34] | 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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[494478] | 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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[1b6415a] | 265 | case molecule::FormulaChanged:
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| 266 | {
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| 267 | emit formulaChanged();
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[5a9e34] | 268 | emit nononhydrogenChanged();
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[1b6415a] | 269 | break;
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| 270 | }
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[494478] | 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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[1c0961] | 277 | const moleculeId_t newId = getMolIndex();
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| 278 | emit indexChanged(oldId, newId);
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| 279 | oldId = newId;
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[494478] | 280 | break;
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| 281 | }
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| 282 | case molecule::MoleculeNameChanged:
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| 283 | {
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| 284 | #ifdef LOG_OBSERVER
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| 285 | observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that name has changed.";
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| 286 | #endif
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| 287 | emit nameChanged();
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| 288 | break;
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| 289 | }
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[9e9100] | 290 | case molecule::SelectionChanged:
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| 291 | {
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| 292 | #ifdef LOG_OBSERVER
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| 293 | observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast<Observer *>(this)) << " received notification that selected has changed.";
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| 294 | #endif
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| 295 | emit selectedChanged();
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| 296 | break;
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| 297 | }
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[494478] | 298 | default:
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| 299 | break;
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| 300 | }
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| 301 | }
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| 302 | }
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| 303 |
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| 304 | const molecule * const QtObservedMolecule::getMolecule(const moleculeId_t _id)
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| 305 | {
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| 306 | const molecule * const mol = const_cast<const World &>(World::getInstance()).
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| 307 | getMolecule(MoleculeById(_id));
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| 308 | return mol;
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| 309 | }
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| 310 |
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| 311 | static molecule::BoundingBoxInfo initBoundingBox()
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| 312 | {
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| 313 | molecule::BoundingBoxInfo info;
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| 314 | info.position = zeroVec;
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| 315 | info.radius = 0.;
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| 316 | return info;
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| 317 | }
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| 318 |
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| 319 | void QtObservedMolecule::initObservedValues(
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| 320 | ObservedValues_t &_ObservedValues,
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| 321 | const moleculeId_t _molid,
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| 322 | const molecule * const _molref,
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[d48a16] | 323 | const boost::function<void()> &_subjectKilled)
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[494478] | 324 | {
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| 325 | ASSERT( _ObservedValues.size() == MAX_ObservedTypes,
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| 326 | "QtObservedMolecule::initObservedValues() - given ObservedValues has not correct size.");
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| 327 |
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| 328 | // fill ObservedValues: then all the other that need index
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[bf6245] | 329 | const boost::function<moleculeId_t ()> MolIndexUpdater(
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| 330 | boost::bind(&QtObservedMolecule::updateIndex, boost::cref(*_molref)));
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[1b6415a] | 331 | const boost::function<int ()> AtomCountUpdater(
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[f35f7e] | 332 | boost::bind(&QtObservedMolecule::updateAtomCount, boost::cref(*_molref)));
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[5a9e34] | 333 | const boost::function<int ()> BondCountUpdater(
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[f35f7e] | 334 | boost::bind(&QtObservedMolecule::updateBondCount, boost::cref(*_molref)));
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[5a9e34] | 335 | const boost::function<Vector ()> MolCenterUpdater(
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[f35f7e] | 336 | boost::bind(&QtObservedMolecule::updateCenter, boost::cref(*_molref)));
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[1b6415a] | 337 | const boost::function<std::string ()> MolFormulaUpdater(
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[f35f7e] | 338 | boost::bind(&QtObservedMolecule::updateFormulaString, boost::cref(*_molref)));
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[494478] | 339 | const boost::function<std::string ()> MolNameUpdater(
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[f35f7e] | 340 | boost::bind(&QtObservedMolecule::updateName, boost::cref(*_molref)));
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[5a9e34] | 341 | const boost::function<int ()> NonHydrogenCountUpdater(
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[f35f7e] | 342 | boost::bind(&QtObservedMolecule::updateNonHydrogenCount, boost::cref(*_molref)));
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[494478] | 343 | const boost::function<molecule::BoundingBoxInfo ()> BoundingBoxUpdater(
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[f35f7e] | 344 | boost::bind(&QtObservedMolecule::updateBoundingBox, boost::cref(*_molref)));
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[9e9100] | 345 | const boost::function<bool ()> SelectedUpdater(
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[f35f7e] | 346 | boost::bind(&QtObservedMolecule::updateSelected, boost::cref(*_molref)));
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[494478] | 347 |
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[bf6245] | 348 | _ObservedValues[MolIndex] = new ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t>(
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| 349 | _molref,
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| 350 | MolIndexUpdater,
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| 351 | "MoleculeIndex_"+toString(_molid),
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| 352 | _molid,
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| 353 | IndexChannels,
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[d48a16] | 354 | _subjectKilled);
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[bf6245] | 355 | _ObservedValues[AtomCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
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[494478] | 356 | _molref,
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[1b6415a] | 357 | AtomCountUpdater,
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| 358 | "MoleculeAtomCount_"+toString(_molid),
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| 359 | AtomCountUpdater(),
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| 360 | AtomCountChannels,
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[d48a16] | 361 | _subjectKilled);
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[bf6245] | 362 | _ObservedValues[BondCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
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[5a9e34] | 363 | _molref,
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| 364 | BondCountUpdater,
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| 365 | "MoleculeBondCount_"+toString(_molid),
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| 366 | BondCountUpdater(),
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| 367 | BondCountChannels,
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[d48a16] | 368 | _subjectKilled);
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[bf6245] | 369 | _ObservedValues[BoundingBox] = new ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t>(
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[494478] | 370 | _molref,
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| 371 | BoundingBoxUpdater,
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| 372 | "MoleculeBoundingBox_"+toString(_molid),
|
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| 373 | initBoundingBox(),
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| 374 | BoundingBoxChannels,
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[d48a16] | 375 | _subjectKilled);
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[bf6245] | 376 | _ObservedValues[FormulaString] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>(
|
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[1b6415a] | 377 | _molref,
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| 378 | MolFormulaUpdater,
|
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| 379 | "MoleculeFormula_"+toString(_molid),
|
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| 380 | MolFormulaUpdater(),
|
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| 381 | FormulaStringChannels,
|
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[d48a16] | 382 | _subjectKilled);
|
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[bf6245] | 383 | _ObservedValues[MolCenter] = new ObservedValue_wCallback<Vector, ObservedValue_Index_t>(
|
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[5a9e34] | 384 | _molref,
|
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| 385 | MolCenterUpdater,
|
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| 386 | "MoleculeCenter_"+toString(_molid),
|
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| 387 | MolCenterUpdater(),
|
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| 388 | CenterChannels,
|
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[d48a16] | 389 | _subjectKilled);
|
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[bf6245] | 390 | _ObservedValues[MolName] = new ObservedValue_wCallback<std::string, ObservedValue_Index_t>(
|
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[1b6415a] | 391 | _molref,
|
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| 392 | MolNameUpdater,
|
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| 393 | "MoleculeName_"+toString(_molid),
|
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| 394 | MolNameUpdater(),
|
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| 395 | NameChannels,
|
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[d48a16] | 396 | _subjectKilled);
|
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[bf6245] | 397 | _ObservedValues[NonHydrogenCount] = new ObservedValue_wCallback<int, ObservedValue_Index_t>(
|
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[5a9e34] | 398 | _molref,
|
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| 399 | NonHydrogenCountUpdater,
|
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| 400 | "MoleculeNonHydrogenCount_"+toString(_molid),
|
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| 401 | NonHydrogenCountUpdater(),
|
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| 402 | NonHydrogenCountChannels,
|
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[d48a16] | 403 | _subjectKilled);
|
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[bf6245] | 404 | _ObservedValues[MolSelected] = new ObservedValue_wCallback<bool, ObservedValue_Index_t>(
|
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[9e9100] | 405 | _molref,
|
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| 406 | SelectedUpdater,
|
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| 407 | "MoleculeSelected_"+toString(_molid),
|
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| 408 | SelectedUpdater(),
|
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| 409 | SelectedChannels,
|
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[d48a16] | 410 | _subjectKilled);
|
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[494478] | 411 | }
|
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| 412 |
|
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| 413 | void QtObservedMolecule::destroyObservedValues(
|
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| 414 | std::vector<boost::any> &_ObservedValues)
|
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| 415 | {
|
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[bf6245] | 416 | delete boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(_ObservedValues[MolIndex]);
|
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| 417 | delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[AtomCount]);
|
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| 418 | delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[BondCount]);
|
---|
| 419 | delete boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(_ObservedValues[BoundingBox]);
|
---|
| 420 | delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[FormulaString]);
|
---|
| 421 | delete boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(_ObservedValues[MolCenter]);
|
---|
| 422 | delete boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(_ObservedValues[MolName]);
|
---|
| 423 | delete boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(_ObservedValues[NonHydrogenCount]);
|
---|
| 424 | delete boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(_ObservedValues[MolSelected]);
|
---|
[494478] | 425 | _ObservedValues.clear();
|
---|
| 426 | }
|
---|
| 427 |
|
---|
[f35f7e] | 428 | #ifdef HAVE_INLINE
|
---|
| 429 | inline
|
---|
| 430 | #endif
|
---|
| 431 | int QtObservedMolecule::updateAtomCount(const molecule &mol)
|
---|
[1b6415a] | 432 | {
|
---|
[f35f7e] | 433 | return mol.getAtomCount();
|
---|
[1b6415a] | 434 | }
|
---|
| 435 |
|
---|
[f35f7e] | 436 | #ifdef HAVE_INLINE
|
---|
| 437 | inline
|
---|
| 438 | #endif
|
---|
| 439 | int QtObservedMolecule::updateBondCount(const molecule &mol)
|
---|
[5a9e34] | 440 | {
|
---|
[f35f7e] | 441 | return mol.getBondCount();
|
---|
[5a9e34] | 442 | }
|
---|
| 443 |
|
---|
[f35f7e] | 444 | #ifdef HAVE_INLINE
|
---|
| 445 | inline
|
---|
| 446 | #endif
|
---|
| 447 | molecule::BoundingBoxInfo QtObservedMolecule::updateBoundingBox(const molecule &mol)
|
---|
[494478] | 448 | {
|
---|
[f35f7e] | 449 | return mol.getBoundingBox();
|
---|
[494478] | 450 | }
|
---|
| 451 |
|
---|
[f35f7e] | 452 | #ifdef HAVE_INLINE
|
---|
| 453 | inline
|
---|
| 454 | #endif
|
---|
| 455 | std::string QtObservedMolecule::updateFormulaString(const molecule &mol)
|
---|
[1b6415a] | 456 | {
|
---|
[f35f7e] | 457 | return mol.getFormula().toString();
|
---|
[1b6415a] | 458 | }
|
---|
| 459 |
|
---|
[f35f7e] | 460 | #ifdef HAVE_INLINE
|
---|
| 461 | inline
|
---|
| 462 | #endif
|
---|
| 463 | Vector QtObservedMolecule::updateCenter(const molecule &mol)
|
---|
[5a9e34] | 464 | {
|
---|
[f35f7e] | 465 | return mol.DetermineCenterOfAll();
|
---|
[5a9e34] | 466 | }
|
---|
| 467 |
|
---|
[f35f7e] | 468 | #ifdef HAVE_INLINE
|
---|
| 469 | inline
|
---|
| 470 | #endif
|
---|
| 471 | moleculeId_t QtObservedMolecule::updateIndex(const molecule &mol)
|
---|
[494478] | 472 | {
|
---|
[f35f7e] | 473 | return mol.getId();
|
---|
[494478] | 474 | }
|
---|
| 475 |
|
---|
[f35f7e] | 476 | #ifdef HAVE_INLINE
|
---|
| 477 | inline
|
---|
| 478 | #endif
|
---|
| 479 | std::string QtObservedMolecule::updateName(const molecule &mol)
|
---|
[494478] | 480 | {
|
---|
[f35f7e] | 481 | return mol.getName();
|
---|
[494478] | 482 | }
|
---|
| 483 |
|
---|
[f35f7e] | 484 | #ifdef HAVE_INLINE
|
---|
| 485 | inline
|
---|
| 486 | #endif
|
---|
| 487 | int QtObservedMolecule::updateNonHydrogenCount(const molecule &mol)
|
---|
[5a9e34] | 488 | {
|
---|
[f35f7e] | 489 | return mol.getNoNonHydrogen();
|
---|
[5a9e34] | 490 | }
|
---|
| 491 |
|
---|
[f35f7e] | 492 | #ifdef HAVE_INLINE
|
---|
| 493 | inline
|
---|
| 494 | #endif
|
---|
| 495 | bool QtObservedMolecule::updateSelected(const molecule &mol)
|
---|
[9e9100] | 496 | {
|
---|
[f35f7e] | 497 | return mol.getSelected();
|
---|
[9e9100] | 498 | }
|
---|
| 499 |
|
---|
[59eabc] | 500 | ObservedValue_Index_t QtObservedMolecule::getIndex() const
|
---|
| 501 | {
|
---|
| 502 | ASSERT( owner != NULL,
|
---|
| 503 | "QtObservedMolecule::getIndex() - index is NULL");
|
---|
| 504 | return owner;
|
---|
| 505 | }
|
---|
| 506 |
|
---|
[3b9aa1] | 507 | const int& QtObservedMolecule::getAtomCount() const
|
---|
[1b6415a] | 508 | {
|
---|
[bf6245] | 509 | return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[AtomCount])->get();
|
---|
[1b6415a] | 510 | }
|
---|
| 511 |
|
---|
[3b9aa1] | 512 | const int& QtObservedMolecule::getBondCount() const
|
---|
[5a9e34] | 513 | {
|
---|
[bf6245] | 514 | return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[BondCount])->get();
|
---|
[5a9e34] | 515 | }
|
---|
| 516 |
|
---|
[3b9aa1] | 517 | const std::string& QtObservedMolecule::getMolFormula() const
|
---|
[1b6415a] | 518 | {
|
---|
[bf6245] | 519 | return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[FormulaString])->get();
|
---|
[1b6415a] | 520 | }
|
---|
| 521 |
|
---|
[3b9aa1] | 522 | const Vector& QtObservedMolecule::getMolCenter() const
|
---|
[5a9e34] | 523 | {
|
---|
[bf6245] | 524 | return boost::any_cast<ObservedValue_wCallback<Vector, ObservedValue_Index_t> *>(ObservedValues[MolCenter])->get();
|
---|
[5a9e34] | 525 | }
|
---|
| 526 |
|
---|
[3b9aa1] | 527 | const moleculeId_t& QtObservedMolecule::getMolIndex() const
|
---|
[494478] | 528 | {
|
---|
[bf6245] | 529 | return boost::any_cast<ObservedValue_wCallback<moleculeId_t, ObservedValue_Index_t> *>(ObservedValues[MolIndex])->get();
|
---|
[494478] | 530 | }
|
---|
| 531 |
|
---|
[3b9aa1] | 532 | const std::string& QtObservedMolecule::getMolName() const
|
---|
[494478] | 533 | {
|
---|
[bf6245] | 534 | return boost::any_cast<ObservedValue_wCallback<std::string, ObservedValue_Index_t> *>(ObservedValues[MolName])->get();
|
---|
[494478] | 535 | }
|
---|
| 536 |
|
---|
[3b9aa1] | 537 | const int& QtObservedMolecule::getNonHydrogenCount() const
|
---|
[5a9e34] | 538 | {
|
---|
[bf6245] | 539 | return boost::any_cast<ObservedValue_wCallback<int, ObservedValue_Index_t> *>(ObservedValues[NonHydrogenCount])->get();
|
---|
[5a9e34] | 540 | }
|
---|
| 541 |
|
---|
[3b9aa1] | 542 | const molecule::BoundingBoxInfo& QtObservedMolecule::getBoundingBox() const
|
---|
[494478] | 543 | {
|
---|
[bf6245] | 544 | return boost::any_cast<ObservedValue_wCallback<molecule::BoundingBoxInfo, ObservedValue_Index_t> *>(ObservedValues[BoundingBox])->get();
|
---|
[494478] | 545 | }
|
---|
[9e9100] | 546 |
|
---|
| 547 | const bool& QtObservedMolecule::getMolSelected() const
|
---|
| 548 | {
|
---|
[bf6245] | 549 | return boost::any_cast<ObservedValue_wCallback<bool, ObservedValue_Index_t> *>(ObservedValues[MolSelected])->get();
|
---|
[9e9100] | 550 | }
|
---|