/* * Project: MoleCuilder * Description: creates and alters molecular systems * Copyright (C) 2010-2012 University of Bonn. All rights reserved. * Copyright (C) 2013 Frederik Heber. All rights reserved. * * * This file is part of MoleCuilder. * * MoleCuilder is free software: you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation, either version 2 of the License, or * (at your option) any later version. * * MoleCuilder is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with MoleCuilder. If not, see . */ /* * GLMoleculeObject_atom.cpp * * Created on: Aug 17, 2011 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "GLMoleculeObject_atom.hpp" #include #include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Assert.hpp" #include "CodePatterns/Log.hpp" #include "CodePatterns/Observer/Notification.hpp" #include #include #include "Atom/atom.hpp" #include "Bond/bond.hpp" #include "Descriptors/AtomIdDescriptor.hpp" #include "Element/element.hpp" #include "Element/periodentafel.hpp" #include "LinearAlgebra/Vector.hpp" #include "GLMoleculeObject_bond.hpp" #include "World.hpp" #include "WorldTime.hpp" using namespace boost::assign; static const Observable::channels_t getAtomBondsChannels() { Observable::channels_t channels; channels += AtomObservable::BondsAdded, AtomObservable::BondsRemoved; return channels; } // static entities const Observable::channels_t GLMoleculeObject_atom::AtomIndexChannels(1, AtomObservable::IndexChanged); const Observable::channels_t GLMoleculeObject_atom::AtomPositionChannels(1, AtomObservable::PositionChanged); const Observable::channels_t GLMoleculeObject_atom::AtomElementChannels(1, AtomObservable::ElementChanged); const Observable::channels_t GLMoleculeObject_atom::AtomBondsChannels(getAtomBondsChannels()); GLMoleculeObject_atom::GLMoleculeObject_atom(QGLSceneNode *mesh[], QObject *parent, const atomId_t _id) : GLMoleculeObject(mesh, parent), Observer(std::string("GLMoleculeObject_atom")+toString(_id)), atomref(getAtom(_id)), AtomIndex( atomref, boost::bind(&GLMoleculeObject_atom::updateIndex, this), "AtomIndex_"+toString(_id), _id, AtomIndexChannels), AtomPosition( atomref, boost::bind(&GLMoleculeObject_atom::updatePosition, this), "AtomPosition_"+toString(_id), updatePosition(), AtomPositionChannels), AtomElement( atomref, boost::bind(&GLMoleculeObject_atom::updateElement, this), "AtomElement"+toString(_id), updateElement(), AtomElementChannels), AtomBonds( atomref, boost::bind(&GLMoleculeObject_atom::updateBonds, this), "AtomBonds_"+toString(_id), updateBonds(), AtomBondsChannels), owner(NULL) { setObjectId(_id); resetPosition(); resetElement(); m_selected = const_cast(World::getInstance()).isAtomSelected(_id); // sign On activateObserver(); // atomref is only used for caching the ref, it must be used elswhere const_cast(atomref) = NULL; connect( this, SIGNAL(clicked()), this, SLOT(wasClicked())); connect( this, SIGNAL(idChanged()), this, SLOT(resetIndex()), Qt::QueuedConnection); connect( this, SIGNAL(elementChanged()), this, SLOT(resetElement()), Qt::QueuedConnection); connect( this, SIGNAL(positionChanged()), this, SLOT(resetPosition()), Qt::QueuedConnection); connect( this, SIGNAL(bondsChanged()), this, SLOT(resetPosition()), Qt::QueuedConnection); } void GLMoleculeObject_atom::activateObserver() { if (atomref != NULL) { owner = static_cast(atomref); owner->signOn(this, AtomObservable::IndexChanged); owner->signOn(this, AtomObservable::PositionChanged); owner->signOn(this, AtomObservable::ElementChanged); owner->signOn(this, AtomObservable::BondsAdded); owner->signOn(this, AtomObservable::BondsRemoved); } } void GLMoleculeObject_atom::deactivateObserver() { // sign Off if (owner != NULL) { owner->signOff(this, AtomObservable::IndexChanged); owner->signOff(this, AtomObservable::PositionChanged); owner->signOff(this, AtomObservable::ElementChanged); owner->signOff(this, AtomObservable::BondsAdded); owner->signOff(this, AtomObservable::BondsRemoved); owner = NULL; } } GLMoleculeObject_atom::~GLMoleculeObject_atom() { deactivateObserver(); } void GLMoleculeObject_atom::resetIndex() { const atomId_t newId = AtomIndex.get(); const size_t oldId = objectId(); ASSERT( newId != oldId, "GLMoleculeObject_atom::updateIndex() - index "+toString(newId)+" did not change."); LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new index is "+toString(newId)+"."); setObjectId(newId); emit indexChanged(this, oldId, newId); } void GLMoleculeObject_atom::resetPosition() { const Vector Position = AtomPosition.get(); LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new position is "+toString(Position)+"."); setPosition(QVector3D(Position[0], Position[1], Position[2])); } void GLMoleculeObject_atom::resetElement() { size_t elementno = 0; const element * const _type = World::getInstance(). getPeriode()->FindElement(AtomElement.get()); if (_type != NULL) { elementno = _type->getAtomicNumber(); } else { // if no element yet, set to hydrogen elementno = 1; } LOG(4, "INFO: GLMoleculeObject_atom::resetIndex() - new element number is "+toString(elementno)+"."); // set materials QGLMaterial *elementmaterial = getMaterial(elementno); ASSERT(elementmaterial != NULL, "GLMoleculeObject_atom::GLMoleculeObject_atom() - QGLMaterial ref from getter function is NULL."); setMaterial(elementmaterial); // set scale double radius = 0.; if (_type != NULL) { radius = _type->getVanDerWaalsRadius(); } else { radius = 0.5; } setScale( radius / 4. ); } void GLMoleculeObject_atom::resetBonds() { ListOfBonds_t ListOfBonds_new = AtomBonds.get(); std::sort(ListOfBonds_new.begin(), ListOfBonds_new.end()); ListOfBonds_t BondsToAdd; std::set_difference( ListOfBonds_new.begin(), ListOfBonds_new.end(), ListOfBonds.begin(), ListOfBonds.end(), std::back_inserter(BondsToAdd)); ListOfBonds_t BondsToRemove; std::set_difference( ListOfBonds.begin(), ListOfBonds.end(), ListOfBonds_new.begin(), ListOfBonds_new.end(), std::back_inserter(BondsToRemove)); for (ListOfBonds_t::const_iterator iter = BondsToAdd.begin(); iter != BondsToAdd.end(); ++iter) { const GLMoleculeObject_bond::SideOfBond side = (iter->first == AtomIndex.get()) ? GLMoleculeObject_bond::left : GLMoleculeObject_bond::right; emit BondsAdded(iter->first, iter->second, side); } for (ListOfBonds_t::const_iterator iter = BondsToRemove.begin(); iter != BondsToRemove.end(); ++iter) { emit BondsRemoved(iter->first, iter->second); } ListOfBonds = ListOfBonds_new; } void GLMoleculeObject_atom::Selected() { ASSERT( !m_selected, "GLMoleculeObject_atom::Selected() - 3D rep of atom is already selected."); m_selected = true; emit changed(); } void GLMoleculeObject_atom::Unselected() { ASSERT( m_selected, "GLMoleculeObject_atom::Unselected() - 3D rep of atom is already unselected."); m_selected = false; emit changed(); } void GLMoleculeObject_atom::draw(QGLPainter *painter, const QVector4D &cameraPlane) { // call old hook to do the actual paining GLMoleculeObject::draw(painter, cameraPlane); } void GLMoleculeObject_atom::wasClicked() { LOG(4, "INFO: GLMoleculeObject_atom: atom " << AtomIndex.get() << " has been clicked"); emit clicked(AtomIndex.get()); } const atom * const GLMoleculeObject_atom::getAtomConst(const atomId_t _id) { const atom * const _atom = const_cast(World::getInstance()). getAtom(AtomById(_id)); return _atom; } atom * const GLMoleculeObject_atom::getAtom(const atomId_t _id) { atom * const _atom = World::getInstance().getAtom(AtomById(_id)); return _atom; } atomId_t GLMoleculeObject_atom::updateIndex() const { return const_cast(World::getInstance()).lastChangedAtomId(); } Vector GLMoleculeObject_atom::updatePosition() const { const atom * const _atom = getAtom(AtomIndex.get()); if (_atom != NULL) { return _atom->getPosition(); } else { return zeroVec; } } atomicNumber_t GLMoleculeObject_atom::updateElement() const { const atom * const _atom = getAtom(AtomIndex.get()); if (_atom != NULL) { return _atom->getElementNo(); } else { return (atomicNumber_t)-1; } } GLMoleculeObject_atom::ListOfBonds_t GLMoleculeObject_atom::updateBonds() const { ListOfBonds_t ListOfBonds; const atom * const _atom = getAtom(AtomIndex.get()); if (_atom != NULL) { // make sure position is up-to-date const BondList ListBonds = _atom->getListOfBonds(); for (BondList::const_iterator iter = ListBonds.begin(); iter != ListBonds.end(); ++iter) ListOfBonds.insert( ListOfBonds.end(), std::make_pair( (*iter)->leftatom->getId(), (*iter)->rightatom->getId()) ); } else { ELOG(2, "Atom with id "+toString(AtomIndex.get())+" is already gone."); } return ListOfBonds; } void GLMoleculeObject_atom::update(Observable *publisher) { ASSERT(0, "GLMoleculeObject_atom::update() - we are not signed on for global updates."); } void GLMoleculeObject_atom::subjectKilled(Observable *publisher) { deactivateObserver(); } void GLMoleculeObject_atom::recieveNotification(Observable *publisher, Notification_ptr notification) { // ObservedValues have been updated before, hence convert updates to Qt's signals atom * const _atom = dynamic_cast(publisher); if (_atom != NULL) { switch (notification->getChannelNo()) { case AtomObservable::IndexChanged: emit idChanged(); break; case AtomObservable::PositionChanged: emit positionChanged(); break; case AtomObservable::ElementChanged: emit elementChanged(); break; case AtomObservable::BondsAdded: case AtomObservable::BondsRemoved: emit bondsChanged(); break; default: ASSERT(0, "GLMoleculeObject_atom::recieveNotification() - we are not signed on to channel " +toString(notification->getChannelNo())+" of the atom."); break; } } else ASSERT(0, "GLMoleculeObject_atom::recieveNotification() - received notification from unexpected source."); }