/* * 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_molecule.cpp * * Created on: Mar 30, 2012 * Author: ankele */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "GLMoleculeObject_molecule.hpp" #include #include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Assert.hpp" #include "CodePatterns/Log.hpp" #include "CodePatterns/Observer/Notification.hpp" #include "CodePatterns/Observer/ObserverLog.hpp" #include "Atom/atom.hpp" #include "molecule.hpp" #include "Descriptors/AtomIdDescriptor.hpp" #include "Element/element.hpp" #include "LinearAlgebra/Vector.hpp" #include "World.hpp" #include "GLMoleculeObject_atom.hpp" GLMoleculeObject_molecule::GLMoleculeObject_molecule(QGLSceneNode *mesh[], QObject *parent, const molecule *molref) : GLMoleculeObject(mesh, parent), Observer(std::string("GLMoleculeObject_molecule")+toString(molref->getId())), _molecule(molref), hoverAtom(NULL) { // sign on as observer (obtain non-const instance before) _molecule->signOn(this, molecule::AtomInserted); _molecule->signOn(this, molecule::AtomRemoved); /*molref->signOn(this, AtomObservable::IndexChanged); molref->signOn(this, AtomObservable::PositionChanged); molref->signOn(this, AtomObservable::ElementChanged); molref->signOn(this, AtomObservable::BondsAdded);*/ setMaterial(getMaterial(1)); World::getInstance().signOn(this, World::SelectionChanged); updateBoundingBox(); // initially, atoms and bonds should be visible m_visible = false; init(); } GLMoleculeObject_molecule::~GLMoleculeObject_molecule() { _molecule->signOff(this, molecule::AtomInserted); _molecule->signOff(this, molecule::AtomRemoved); /*_atom->signOff(this, AtomObservable::IndexChanged); _atom->signOff(this, AtomObservable::PositionChanged); _atom->signOff(this, AtomObservable::ElementChanged); _atom->signOff(this, AtomObservable::BondsAdded);*/ World::getInstance().signOff(this, World::SelectionChanged); } /** Initialise the WorldScene with molecules and atoms from World. * */ void GLMoleculeObject_molecule::init() { if (_molecule->begin() != _molecule->end()) { for (molecule::const_iterator atomiter = _molecule->begin(); atomiter != _molecule->end(); atomiter++) { // create atom objects in scene atomInserted((*atomiter)->getId()); // create bond objects in scene const BondList &bondlist = (*atomiter)->getListOfBonds(); for (BondList::const_iterator bonditer = bondlist.begin(); bonditer != bondlist.end(); ++bonditer) { const bond::ptr _bond = *bonditer; const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == *atomiter) ? GLMoleculeObject_bond::left : GLMoleculeObject_bond::right; bondInserted(_bond, side); } } } } void GLMoleculeObject_molecule::addAtomBonds( const bond::ptr &_bond, const GLMoleculeObject_bond::SideOfBond _side ) { bool bond_present = false; const BondIds ids = getBondIds(_bond, _side); // check whether bond is not present already bond_present = BondsinSceneMap.count(ids); if (!bond_present) bondInserted(_bond, _side); else { BondsinSceneMap[ids]->resetPosition(); BondsinSceneMap[ids]->resetWidth(); } } void GLMoleculeObject_molecule::addAtomBonds( const atom *_atom) { const bool atom_present = AtomsinSceneMap.count(_atom->getId()); const BondList &bondlist = _atom->getListOfBonds(); for (BondList::const_iterator bonditer = bondlist.begin(); (bonditer != bondlist.end()) && atom_present; ++bonditer) { const bond::ptr _bond = *bonditer; // check if OtherAtom's sphere is already present const atom *OtherAtom = _bond->GetOtherAtom(_atom); const bool otheratom_present = AtomsinSceneMap.count(OtherAtom->getId()); if (otheratom_present && atom_present) { const GLMoleculeObject_bond::SideOfBond side = (_bond->leftatom == _atom) ? GLMoleculeObject_bond::left : GLMoleculeObject_bond::right; const GLMoleculeObject_bond::SideOfBond otherside = (_bond->leftatom == _atom) ? GLMoleculeObject_bond::right : GLMoleculeObject_bond::left; addAtomBonds(_bond, side); addAtomBonds(_bond, otherside); } } } void GLMoleculeObject_molecule::reinit() { if (_molecule->getAtomCount() > 0) { for (molecule::const_iterator atomiter = _molecule->begin(); atomiter != _molecule->end(); atomiter++) { // check whether atom already exists const atomId_t atomid = (*atomiter)->getId(); const bool atom_present = AtomsinSceneMap.count(atomid); if (!atom_present) atomInserted((*atomiter)->getId()); else AtomsinSceneMap[atomid]->resetPosition(); // create bond objects in scene addAtomBonds(*atomiter); } } } void GLMoleculeObject_molecule::updateBoundingBox() { Shape shape = _molecule->getBoundingSphere(); Vector v = shape.getCenter(); setPosition(QVector3D(v[0], v[1], v[2])); setScale(shape.getRadius() + 0.3); // getBoundingShape() only sees atoms as points, so make the box a bit bigger } void GLMoleculeObject_molecule::update(Observable *publisher) { #ifdef LOG_OBSERVER const molecule *_mol = static_cast(publisher); observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(static_cast(this)) << " from molecule "+toString(_mol->getId())+"."; #endif } void GLMoleculeObject_molecule::subjectKilled(Observable *publisher) {} void GLMoleculeObject_molecule::recieveNotification(Observable *publisher, Notification_ptr notification) { if (publisher == dynamic_cast(_molecule)){ // notofication from atom #ifdef LOG_OBSERVER observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(static_cast(this)) << " received notification from molecule " << _molecule->getId() << " for channel " << notification->getChannelNo() << "."; #endif switch (notification->getChannelNo()) { case molecule::AtomInserted: { const atomId_t _id = _molecule->lastChanged()->getId(); #ifdef LOG_OBSERVER observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast(this)) << " received notification that atom "+toString(_id)+" has been inserted."; #endif atomInserted(_id); break; } case World::AtomRemoved: { const atomId_t _id = _molecule->lastChanged()->getId(); #ifdef LOG_OBSERVER observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast(this)) << " received notification that atom "+toString(_id)+" has been removed."; #endif atomRemoved(_id); break; } default: break; } }else{ // notification from world #ifdef LOG_OBSERVER observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(static_cast(this)) << " received notification from world for channel " << notification->getChannelNo() << "."; #endif switch (notification->getChannelNo()) { case World::SelectionChanged: setSelected(World::getInstance().isSelected(_molecule)); break; default: break; } } } void GLMoleculeObject_molecule::initialize(QGLView *view, QGLPainter *painter) { // Initialize all of the mesh objects that we have as children. // GLMoleculeObject::initialize(view, painter); foreach (QObject *obj, children()) { GLMoleculeObject *meshobj = qobject_cast(obj); if (meshobj) meshobj->initialize(view, painter); } } void GLMoleculeObject_molecule::draw(QGLPainter *painter, const QVector4D &cameraPlane) { // draw either molecule's mesh or all atoms and bonds if (m_visible) { GLMoleculeObject::draw(painter, cameraPlane); } else { // Draw all of the mesh objects that we have as children. foreach (QObject *obj, children()) { GLMoleculeObject *meshobj = qobject_cast(obj); if (meshobj) meshobj->draw(painter, cameraPlane); } } } /** Adds an atom of this molecule to the scene. * * @param _atom atom to add */ void GLMoleculeObject_molecule::atomInserted(const atomicNumber_t _id) { LOG(3, "INFO: GLWorldScene: Received signal atomInserted for atom "+toString(_id)+"."); GLMoleculeObject_atom *atomObject = new GLMoleculeObject_atom(GLMoleculeObject::meshSphere, this, _id); AtomNodeMap::iterator iter = AtomsinSceneMap.find(_id); ASSERT(iter == AtomsinSceneMap.end(), "GLWorldScene::atomAdded() - same atom with id "+toString(_id)+" added again."); AtomsinSceneMap.insert( make_pair(_id, atomObject) ); qRegisterMetaType("atomId_t"); qRegisterMetaType("bond::ptr"); qRegisterMetaType("GLMoleculeObject_bond::SideOfBond"); connect (atomObject, SIGNAL(clicked(atomId_t)), this, SIGNAL(atomClicked(atomId_t))); connect (atomObject, SIGNAL(changed()), this, SIGNAL(changed())); connect (atomObject, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SIGNAL(changed())); connect (atomObject, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SLOT(hoverChangedSignalled(GLMoleculeObject *))); connect (atomObject, SIGNAL(selectionChanged()), this, SIGNAL(changed())); connect (atomObject, SIGNAL(BondsInserted(const bond::ptr , const GLMoleculeObject_bond::SideOfBond)), this, SLOT(bondInserted(const bond::ptr , const GLMoleculeObject_bond::SideOfBond))); connect (atomObject, SIGNAL(indexChanged(GLMoleculeObject_atom*, int, int)), this, SIGNAL(changeAtomId(GLMoleculeObject_atom*, int, int))); updateBoundingBox(); //bondsChanged(_atom); emit changeOccured(); } /** Removes an atom of this molecule from the scene. * * We just the id as the atom might have already been destroyed. * * @param _id id of atom to remove */ void GLMoleculeObject_molecule::atomRemoved(const atomicNumber_t _id) { LOG(3, "INFO: GLWorldScene: Received signal atomRemoved for atom "+toString(_id)+"."); // bonds are removed by signal coming from ~bond // remove atoms AtomNodeMap::iterator iter = AtomsinSceneMap.find(_id); ASSERT(iter != AtomsinSceneMap.end(), "GLWorldScene::atomRemoved() - atom "+toString(_id)+" not on display."); GLMoleculeObject_atom *atomObject = iter->second; atomObject->disconnect(); AtomsinSceneMap.erase(iter); delete atomObject; updateBoundingBox(); emit changeOccured(); } void GLMoleculeObject_molecule::hoverChangedSignalled(GLMoleculeObject *ob) { // Find the atom, ob corresponds to. hoverAtom = NULL; GLMoleculeObject_atom *atomObject = dynamic_cast(ob); if (atomObject){ for (AtomNodeMap::iterator iter = AtomsinSceneMap.begin();iter != AtomsinSceneMap.end(); ++ iter){ if (iter->second == atomObject) hoverAtom = World::getInstance().getAtom(AtomById(iter->first)); } } // Propagate signal. emit hoverChanged(hoverAtom); } /** Helper function to get bond ids in the correct order for BondNodeMap. * * \return pair of ids in correct order. */ GLMoleculeObject_molecule::BondIds GLMoleculeObject_molecule::getBondIds( const bond::ptr _bond, const enum GLMoleculeObject_bond::SideOfBond _side) { BondIds ids; switch (_side) { case GLMoleculeObject_bond::left: ids = std::make_pair(_bond->leftatom->getId(), _bond->rightatom->getId()); break; case GLMoleculeObject_bond::right: ids = std::make_pair(_bond->rightatom->getId(), _bond->leftatom->getId()); break; } return ids; } /** Adds a bond to the scene. * * @param _bond bond to add * @param side which side of the bond (left or right) */ void GLMoleculeObject_molecule::bondInserted(const bond::ptr _bond, const enum GLMoleculeObject_bond::SideOfBond _side) { LOG(3, "INFO: GLWorldScene::bondInserted() - Adding bond "+toString(*_bond)+"."); //LOG(4, "INFO: Currently present bonds " << BondsinSceneMap << "."); const BondIds ids = getBondIds(_bond, _side); BondNodeMap::iterator iter = BondsinSceneMap.find(ids); if (iter == BondsinSceneMap.end()) { GLMoleculeObject_bond * bondObject = new GLMoleculeObject_bond(GLMoleculeObject::meshCylinder, this, _bond, _side); connect ( bondObject, SIGNAL(BondRemoved(const atomId_t, const atomId_t)), this, SLOT(bondRemoved(const atomId_t, const atomId_t))); connect (bondObject, SIGNAL(changed()), this, SIGNAL(changed())); BondsinSceneMap.insert( make_pair(ids, bondObject) ); // BondIdsinSceneMap.insert( Leftids ); } else { iter->second->resetPosition(); iter->second->resetWidth(); } emit changeOccured(); } /** Removes a bond from the scene. * * @param _bond bond to remove */ void GLMoleculeObject_molecule::bondRemoved(const atomId_t leftnr, const atomId_t rightnr) { LOG(3, "INFO: GLWorldScene::bondRemoved() - Removing bond between "+toString(leftnr)+" and "+toString(rightnr)+"."); { // left bond const BondIds Leftids( make_pair(leftnr, rightnr) ); BondNodeMap::iterator leftiter = BondsinSceneMap.find( Leftids ); ASSERT(leftiter != BondsinSceneMap.end(), "GLWorldScene::bondRemoved() - bond "+toString(leftnr)+"-" +toString(rightnr)+" not on display."); GLMoleculeObject_bond *bondObject = leftiter->second; bondObject->disconnect(); BondsinSceneMap.erase(leftiter); delete bondObject; // is done by signal from bond itself //LOG(4, "INFO: Still present bonds " << BondsinSceneMap << "."); } emit changeOccured(); } std::ostream &operator<<(std::ostream &ost, const GLMoleculeObject_molecule::BondIds &t) { ost << t.first << "," << t.second; return ost; }