/* * 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 #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 "Descriptors/MoleculeIdDescriptor.hpp" #include "Element/element.hpp" #include "LinearAlgebra/Vector.hpp" #include "LinkedCell/PointCloudAdaptor.hpp" #include "LinkedCell/linkedcell.hpp" #include "Tesselation/tesselation.hpp" #include "Tesselation/BoundaryLineSet.hpp" #include "Tesselation/BoundaryTriangleSet.hpp" #include "Tesselation/CandidateForTesselation.hpp" #include "Atom/TesselPoint.hpp" #include "World.hpp" #include "GLMoleculeObject_atom.hpp" static QGLSceneNode *createMoleculeMesh(const moleculeId_t molid, QObject *parent) { const molecule *molref = const_cast(World::getInstance()). getMolecule(MoleculeById(molid)); if (molref == NULL) { ELOG(1, "Could not createMoleculeMesh, molecule with id " << molid << " already gone."); return NULL; } // Shape shape = molref->getBoundingSphere(); double minradius = 2.; // TODO: set to maximum bond length value LOG(3, "DEBUG: Molecule fits into sphere of radius " << minradius); // check minimum bond radius in molecule double minlength = std::numeric_limits::max(); for (molecule::const_iterator iter = molref->begin(); iter != molref->end(); ++iter) { const BondList &ListOfBonds = (*iter)->getListOfBonds(); for (BondList::const_iterator bonditer = ListOfBonds.begin(); bonditer != ListOfBonds.end(); ++bonditer) { const double bond_distance = (*bonditer)->GetDistance(); minlength = std::min(bond_distance, minlength); } } minradius = std::max( std::max(minradius, minlength), 1.); QGeometryData geo; // we need at least three points for tesselation if (molref->getAtomCount() >= 3) { // Tesselate the points. Tesselation T; PointCloudAdaptor cloud(const_cast(molref), molref->getName()); T(cloud, minradius); // Fill the points into a Qt geometry. LinkedCell_deprecated LinkedList(cloud, minradius); std::map indices; std::map normals; int index = 0; for (PointMap::const_iterator piter = T.PointsOnBoundary.begin(); piter != T.PointsOnBoundary.end(); ++piter) { const Vector &point = piter->second->getPosition(); // add data to the primitive geo.appendVertex(QVector3D(point[0], point[1], point[2])); Vector normalvector; for (LineMap::const_iterator lineiter = piter->second->lines.begin(); lineiter != piter->second->lines.end(); ++lineiter) for (TriangleMap::const_iterator triangleiter = lineiter->second->triangles.begin(); triangleiter != lineiter->second->triangles.end(); ++triangleiter) normalvector += triangleiter->second->NormalVector; normalvector.Normalize(); geo.appendNormal(QVector3D(normalvector[0], normalvector[1], normalvector[2])); geo.appendColor(QColor(1, 1, 1, 1)); geo.appendTexCoord(QVector2D(0, 0)); indices.insert( std::make_pair( piter->second->getNr(), index++)); } // Fill the tesselated triangles into the geometry. for (TriangleMap::const_iterator runner = T.TrianglesOnBoundary.begin(); runner != T.TrianglesOnBoundary.end(); runner++) { int v[3]; for (size_t i=0; i<3; ++i) v[i] = runner->second->endpoints[i]->getNr(); // Sort the vertices so the triangle is clockwise (relative to the normal vector). Vector cross = T.PointsOnBoundary[v[1]]->getPosition() - T.PointsOnBoundary[v[0]]->getPosition(); cross.VectorProduct(T.PointsOnBoundary[v[2]]->getPosition() - T.PointsOnBoundary[v[0]]->getPosition()); if (cross.ScalarProduct(runner->second->NormalVector) > 0) geo.appendIndices(indices[v[0]], indices[v[1]], indices[v[2]]); else geo.appendIndices(indices[v[0]], indices[v[2]], indices[v[1]]); } } // Build a mesh from the geometry. QGLBuilder builder; builder.addTriangles(geo); QGLSceneNode *mesh = builder.finalizedSceneNode(); return mesh; } GLMoleculeObject_molecule::GLMoleculeObject_molecule(QObject *parent, const moleculeId_t molid) : GLMoleculeObject(createMoleculeMesh(molid, parent), parent), Observer(std::string("GLMoleculeObject_molecule")+toString(molid)), isBoundingBoxUptodate(true), isSignedOn(false), moleculeid(molid), TesselationHullUptodate(true), hoverAtomId(-1) { setMaterial(getMaterial(1)); updateBoundingBox(); // initially, atoms and bonds should be visible m_visible = false; connect (this, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SLOT(hoverChangedSignalled(GLMoleculeObject *))); connect (this, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SIGNAL(changed())); connect( this, SIGNAL(clicked()), this, SLOT(wasClicked())); } GLMoleculeObject_molecule::GLMoleculeObject_molecule(QGLSceneNode *mesh[], QObject *parent, const moleculeId_t molid) : GLMoleculeObject(mesh, parent), Observer(std::string("GLMoleculeObject_molecule")+toString(molid)), isBoundingBoxUptodate(true), isSignedOn(false), moleculeid(molid), TesselationHullUptodate(true), hoverAtomId(-1) { setMaterial(getMaterial(1)); updateBoundingBox(); // initially, atoms and bonds should be visible m_visible = false; connect (this, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SLOT(hoverChangedSignalled(GLMoleculeObject *))); connect (this, SIGNAL(hoverChanged(GLMoleculeObject *)), this, SIGNAL(changed())); connect( this, SIGNAL(clicked()), this, SLOT(wasClicked())); } GLMoleculeObject_molecule::~GLMoleculeObject_molecule() { if (isSignedOn) { const molecule *_molecule = const_cast(World::getInstance()). getMolecule(MoleculeById(moleculeid)); if (_molecule != NULL) { _molecule->signOff(this, molecule::AtomInserted); _molecule->signOff(this, molecule::AtomRemoved); _molecule->signOff(this, molecule::AtomMoved); } else { ELOG(1, "GLMoleculeObject_molecule cannot sign off, molecule with " << moleculeid << " has disappeared."); } } /*_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); } void GLMoleculeObject_molecule::activateObserver() { // sign on as observer (obtain non-const instance before) const molecule *_molecule = const_cast(World::getInstance()). getMolecule(MoleculeById(moleculeid)); if (_molecule != NULL) { _molecule->signOn(this, molecule::AtomInserted); _molecule->signOn(this, molecule::AtomRemoved); _molecule->signOn(this, molecule::AtomMoved); isSignedOn = true; } else { ELOG(1, "GLMoleculeObject_molecule() - added null object for not present mol id " << moleculeid); } /*molref->signOn(this, AtomObservable::IndexChanged); molref->signOn(this, AtomObservable::PositionChanged); molref->signOn(this, AtomObservable::ElementChanged); molref->signOn(this, AtomObservable::BondsAdded);*/ World::getInstance().signOn(this, World::SelectionChanged); } 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::updateBoundingBox() { isBoundingBoxUptodate = true; const molecule * const _molecule = const_cast(World::getInstance()). getMolecule(MoleculeById(moleculeid)); if (_molecule == NULL) { ELOG(1, "GLMoleculeObject_molecule cannot updateBoundingBox, molecule with " << moleculeid << " has disappeared."); return; } 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) { isSignedOn = false; } void GLMoleculeObject_molecule::recieveNotification(Observable *publisher, Notification_ptr notification) { const molecule * const _molecule = const_cast(World::getInstance()). getMolecule(MoleculeById(moleculeid)); 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 QMetaObject::invokeMethod(this, // pointer to a QObject "atomInserted", // member name (no parameters here) Qt::QueuedConnection, // connection type Q_ARG(atomId_t, _id)); // parameters 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 QMetaObject::invokeMethod(this, // pointer to a QObject "atomRemoved", // member name (no parameters here) Qt::QueuedConnection, // connection type Q_ARG(const atomId_t, _id)); // parameters break; } case molecule::AtomMoved: { #ifdef LOG_OBSERVER const atomId_t _id = _molecule->lastChanged()->getId(); observerLog().addMessage() << "++ Observer " << observerLog().getName(static_cast(this)) << " received notification that atom "+toString(_id)+" has been inserted."; #endif TesselationHullUptodate = false; isBoundingBoxUptodate = false; 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: if (_molecule != NULL) { setSelected(World::getInstance().isSelected(_molecule)); } else { ELOG(1, "GLMoleculeObject_molecule cannot change selection, molecule with " << moleculeid << " has disappeared."); } break; default: break; } } } void GLMoleculeObject_molecule::initialize(QGLView *view, QGLPainter *painter) { // Initialize all of the mesh objects that we have as children. if (m_visible) { GLMoleculeObject::initialize(view, painter); } else { 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) { updateTesselationHull(); painter->modelViewMatrix().push(); // Apply the material and effect to the painter. QGLMaterial *material; if (m_hovering) material = m_hoverMaterial; else if (m_selected) material = m_selectionMaterial; else material = m_material; ASSERT(material, "GLMoleculeObject::draw: chosen material is NULL"); painter->setColor(material->diffuseColor()); painter->setFaceMaterial(QGL::AllFaces, material); if (m_effect) painter->setUserEffect(m_effect); else painter->setStandardEffect(QGL::LitMaterial); // Mark the object for object picking purposes. int prevObjectId = painter->objectPickId(); if (m_objectId != -1) painter->setObjectPickId(m_objectId); m_mesh[0]->draw(painter); // Turn off the user effect, if present. if (m_effect) painter->setStandardEffect(QGL::LitMaterial); // Revert to the previous object identifier. painter->setObjectPickId(prevObjectId); // Restore the modelview matrix. painter->modelViewMatrix().pop(); // 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); } // update bounding box prior to selection if (!isBoundingBoxUptodate) updateBoundingBox(); painter->modelViewMatrix().push(); painter->modelViewMatrix().translate(m_position); if (m_rotationAngle != 0.0f) painter->modelViewMatrix().rotate(m_rotationAngle, m_rotationVector); if ((m_scaleX != 1.0f) || (m_scaleY != 1.0f) || (m_scaleZ != 1.0f)) painter->modelViewMatrix().scale(m_scaleX, m_scaleY, m_scaleZ); // Draw a box around the mesh, if selected. if (m_selected) drawSelectionBox(painter); // Restore the modelview matrix. painter->modelViewMatrix().pop(); } } /** Adds an atom of this molecule to the scene. * * @param _atom atom to add */ void GLMoleculeObject_molecule::atomInserted(const atomId_t _id) { LOG(3, "INFO: GLMoleculeObject_molecule: Received signal atomInserted for atom "+toString(_id)+"."); TesselationHullUptodate = false; isBoundingBoxUptodate = false; GLMoleculeObject_atom *atomObject = new GLMoleculeObject_atom(GLMoleculeObject::meshSphere, this, _id); ASSERT( atomObject != NULL, "GLMoleculeObject_molecule::atomInserted - could not create atom object for "+toString(_id)); AtomNodeMap::iterator iter = AtomsinSceneMap.find(_id); ASSERT(iter == AtomsinSceneMap.end(), "GLMoleculeObject_molecule::atomInserted - 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, SLOT(changeAtomId(GLMoleculeObject_atom*, int, int))); isBoundingBoxUptodate = false; if (m_objectId == -1) setObjectId(_id); // add all bonds const atom * const Walker = const_cast(World::getInstance()). getAtom(AtomById(_id)); if (Walker != NULL) addAtomBonds(Walker); else ELOG(1, "GLMoleculeObject_atom disappeared while about to add bonds."); 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 atomId_t _id) { LOG(3, "INFO: GLMoleculeObject_molecule: Received signal atomRemoved for atom "+toString(_id)+"."); // bonds are removed by signal coming from ~bond TesselationHullUptodate = false; isBoundingBoxUptodate = false; if ((unsigned int)m_objectId == _id) setObjectId(-1); // remove atoms AtomNodeMap::iterator iter = AtomsinSceneMap.find(_id); ASSERT(iter != AtomsinSceneMap.end(), "GLMoleculeObject_molecule::atomRemoved() - atom "+toString(_id)+" not on display."); GLMoleculeObject_atom *atomObject = iter->second; AtomsinSceneMap.erase(iter); atomObject->disconnect(); delete atomObject; isBoundingBoxUptodate = false; emit changeOccured(); } void GLMoleculeObject_molecule::hoverChangedSignalled(GLMoleculeObject *ob) { // Find the atom, ob corresponds to. hoverAtomId = -1; GLMoleculeObject_atom *atomObject = dynamic_cast(ob); if (atomObject){ for (AtomNodeMap::iterator iter = AtomsinSceneMap.begin();iter != AtomsinSceneMap.end(); ++ iter){ if (iter->second == atomObject) hoverAtomId = iter->first; } // Propagate signal. emit hoverChanged(hoverAtomId); } else { // Find the atom, ob corresponds to. GLMoleculeObject_molecule *moleculeObject = dynamic_cast(ob); if (moleculeObject == this){ // Propagate signal. emit hoverChanged(moleculeid, 0); } } } /** 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, ids, _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(); } void GLMoleculeObject_molecule::setVisible(bool value) { // first update the mesh if we are going to be visible now if (value) updateTesselationHull(); // then emit onward GLMoleculeObject::setVisible(value); } void GLMoleculeObject_molecule::updateTesselationHull() { if (!TesselationHullUptodate) { updateMesh(createMoleculeMesh(moleculeid, parent())); TesselationHullUptodate = true; } } std::ostream &operator<<(std::ostream &ost, const GLMoleculeObject_molecule::BondIds &t) { ost << t.first << "," << t.second; return ost; } void GLMoleculeObject_molecule::wasClicked() { LOG(4, "INFO: GLMoleculeObject_molecule: atom " << moleculeid << " has been clicked"); emit moleculeClicked(moleculeid); } void GLMoleculeObject_molecule::changeAtomId(GLMoleculeObject_atom *ob, int oldId, int newId) { LOG(3, "INFO: GLMoleculeObject_molecule - change atom id " << oldId << " to " << newId << "."); // Remove from map. AtomNodeMap::iterator iter = AtomsinSceneMap.find(oldId); ASSERT(iter != AtomsinSceneMap.end(), "GLMoleculeObject_molecule::changeAtomId() - atom with old id "+toString(oldId)+" not on display."); ASSERT(iter->second == ob, "GLMoleculeObject_molecule::changeAtomId() - atom with id " +toString(oldId)+" does not match with object in AtomsinSceneMap."); AtomsinSceneMap.erase(iter); // Reinsert with new id. { AtomNodeMap::iterator iter = AtomsinSceneMap.find(newId); ASSERT(iter == AtomsinSceneMap.end(), "GLMoleculeObject_molecule::changeAtomId() - atom with new id "+toString(newId)+" already known."); } AtomsinSceneMap.insert( make_pair(newId, ob) ); }