/* * 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_bond.cpp * * Created on: Aug 17, 2011 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif #include "GLMoleculeObject_bond.hpp" #include #include #include "CodePatterns/MemDebug.hpp" #include #include "CodePatterns/Assert.hpp" #include "CodePatterns/Log.hpp" #include "CodePatterns/Observer/Notification.hpp" #include "CodePatterns/Observer/ObserverLog.hpp" #include "Descriptors/AtomIdDescriptor.hpp" #include "Atom/atom.hpp" #include "Bond/bond.hpp" #include "Element/element.hpp" #include "Helpers/defs.hpp" #include "LinearAlgebra/Line.hpp" #include "LinearAlgebra/Vector.hpp" #include "World.hpp" // static entities const Observable::channels_t GLMoleculeObject_bond::BondPositionChannels(1, AtomObservable::PositionChanged); const Observable::channels_t GLMoleculeObject_bond::BondDegreeChannels(1, BondObservable::DegreeChanged); const Observable::channels_t GLMoleculeObject_bond::BondElementChannels(1, AtomObservable::ElementChanged); GLMoleculeObject_bond::GLMoleculeObject_bond( QGLSceneNode *mesh[], QObject *parent, const bondIds_t bondIds, const enum SideOfBond side) : GLMoleculeObject(mesh, parent), Observer(std::string("GLMoleculeObject_bond") +toString(bondIds.first) +std::string("-") +toString(bondIds.second)), leftatomId(bondIds.first), rightatomId(bondIds.second), leftatomref(getAtom(leftatomId)), rightatomref(getAtom(rightatomId)), bondref(*leftatomref->getBond(rightatomref)), BondSide(side), leftPosition( leftatomref, boost::bind(&GLMoleculeObject_bond::updateLeftPosition, this), "BondleftPosition_"+toString(leftatomId), updateLeftPosition(), BondPositionChannels), rightPosition( rightatomref, boost::bind(&GLMoleculeObject_bond::updateRightPosition, this), "BondrightPosition_"+toString(rightatomId), updateRightPosition(), BondPositionChannels), leftElement( leftatomref, boost::bind(&GLMoleculeObject_bond::updateLeftElement, this), "BondleftElement"+toString(leftatomId), updateLeftElement(), BondElementChannels), rightElement( rightatomref, boost::bind(&GLMoleculeObject_bond::updateRightElement, this), "BondrightElement"+toString(rightatomId), updateRightElement(), BondElementChannels), Degree( &bondref, boost::bind(&GLMoleculeObject_bond::updateDegree, this), "BondDegree"+toString(leftatomId)+"_"+toString(rightatomId), updateDegree(), BondDegreeChannels), leftobservable_enabled(false), rightobservable_enabled(false) { // sign on as observer (obtain non-const instance before) bondref.signOn(this, BondObservable::BondRemoved); bondref.signOn(this, BondObservable::DegreeChanged); bond_enabled = true; leftatomref->signOn(this, AtomObservable::PositionChanged); leftatomref->signOn(this, AtomObservable::ElementChanged); leftobservable_enabled = true; rightatomref->signOn(this, AtomObservable::PositionChanged); rightatomref->signOn(this, AtomObservable::ElementChanged); rightobservable_enabled = true; resetElement(); resetPosition(); resetWidth(); connect(this, SIGNAL(elementChanged()), this, SLOT(resetElement()), Qt::QueuedConnection); connect(this, SIGNAL(positionChanged()), this, SLOT(resetPosition()), Qt::QueuedConnection); connect(this, SIGNAL(degreeChanged()), this, SLOT(resetWidth()), Qt::QueuedConnection); } GLMoleculeObject_bond::~GLMoleculeObject_bond() { LOG(3, "DEBUG: Destroying GLMoleculeObject_bond to bond [" << leftatomId << "," << rightatomId << "] and side " << BondSide << "."); // signOff() if not already done removeLeftAtom(); removeRightAtom(); removeChannels(); } void GLMoleculeObject_bond::removeLeftAtom() { // at this point both atoms should still be alive, hence we may safely sign off // from the AtomObservable itself if (leftobservable_enabled) { const atom * const _leftatom = const_cast(World::getInstance()). getAtom(AtomById(leftatomId)); if (_leftatom != NULL) { _leftatom->signOff(this); } else { ELOG(2, "Left atom of bond with id "+toString(leftatomId)+" is already gone."); } } } void GLMoleculeObject_bond::removeRightAtom() { // at this point both atoms should still be alive, hence we may safely sign off // from the AtomObservable itself if (rightobservable_enabled) { const atom * const _rightatom = const_cast(World::getInstance()). getAtom(AtomById(rightatomId)); if (_rightatom != NULL) { _rightatom->signOff(this); } else { ELOG(2, "Right atom of bond with id "+toString(rightatomId)+" is already gone."); } } } void GLMoleculeObject_bond::removeChannels() { // at this point both atoms should still be alive, hence we may safely sign off // from the AtomObservable itself if (leftobservable_enabled) { const atom * const _leftatom = const_cast(World::getInstance()). getAtom(AtomById(leftatomId)); if (_leftatom != NULL) { _leftatom->signOff(this, AtomObservable::PositionChanged); _leftatom->signOff(this, AtomObservable::ElementChanged); } else { ELOG(2, "Left atom of bond with id "+toString(leftatomId)+" is already gone."); } leftobservable_enabled = false; } if (rightobservable_enabled) { const atom * const _rightatom = const_cast(World::getInstance()). getAtom(AtomById(rightatomId)); if (_rightatom != NULL) { _rightatom->signOff(this, AtomObservable::PositionChanged); _rightatom->signOff(this, AtomObservable::ElementChanged); } else { ELOG(2, "Right atom of bond with id "+toString(rightatomId)+" is already gone."); } rightobservable_enabled = false; } if (bond_enabled) { const atom * const _leftatom = const_cast(World::getInstance()). getAtom(AtomById(leftatomId)); const atom * const _rightatom = const_cast(World::getInstance()). getAtom(AtomById(rightatomId)); if ((_leftatom != NULL) && (_rightatom != NULL)) { bond::ptr _bond = _leftatom->getBond(_rightatom); if (_bond != NULL) { _bond->signOff(this, BondObservable::BondRemoved); _bond->signOff(this, BondObservable::DegreeChanged); } } bond_enabled = false; } } void GLMoleculeObject_bond::removeMe() { // sign off switch (BondSide) { case left: emit BondRemoved(leftatomId, rightatomId); break; case right: emit BondRemoved(rightatomId, leftatomId); break; default: ASSERT(0, "GLMoleculeObject_bond::removeMe() - side is not a valid argument: " +toString(BondSide)+"."); break; } } void GLMoleculeObject_bond::update(Observable *publisher) { ASSERT(0, "GLMoleculeObject_bond::update() - we are not signed on for any global updates."); } void GLMoleculeObject_bond::subjectKilled(Observable *publisher) { // assume subjectKilled() is from Observable's own subjectKilled(), not notifications // but we must always signOff from all other sources! if (publisher == static_cast(&bondref)) { #ifdef LOG_OBSERVER observerLog().addMessage() << "++ subjectKilled of Observer " << observerLog().getName(static_cast(this)) << " from bond."; #endif removeLeftAtom(); removeRightAtom(); } else if (publisher == static_cast(leftatomref)) { #ifdef LOG_OBSERVER observerLog().addMessage() << "++ subjectKilled of Observer " << observerLog().getName(static_cast(this)) << " from leftatom " << leftatomId << "."; #endif removeRightAtom(); } else if (publisher == static_cast(rightatomref)) { #ifdef LOG_OBSERVER observerLog().addMessage() << "++ subjectKilled of Observer " << observerLog().getName(static_cast(this)) << " from rightatom " << rightatomId << "."; #endif removeLeftAtom(); } else { #ifdef LOG_OBSERVER observerLog().addMessage() << "++ subjectKilled of Observer " << observerLog().getName(static_cast(this)) << " from unknown source."; #endif ASSERT(0, "GLMoleculeObject_bond::recieveNotification() - notification from unknown source."); } // then indicate to remove us removeChannels(); removeMe(); } void GLMoleculeObject_bond::recieveNotification(Observable *publisher, Notification_ptr notification) { #ifdef LOG_OBSERVER if (publisher == static_cast(&bondref)) { observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(static_cast(this)) << " received notification from bond for channel " << notification->getChannelNo() << "."; } else if (publisher == static_cast(leftatomref)) { observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(static_cast(this)) << " received notification from leftatom " << leftatomId << " for channel " << notification->getChannelNo() << "."; } else if (publisher == static_cast(rightatomref)) { observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(static_cast(this)) << " received notification from rightatom " << rightatomId << " for channel " << notification->getChannelNo() << "."; } else observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(static_cast(this)) << " received notification from unknown source."; #endif if (publisher == static_cast(&bondref)){ switch (notification->getChannelNo()) { case BondObservable::BondRemoved: // removeMe(); break; case BondObservable::DegreeChanged: emit degreeChanged(); break; default: ASSERT(0, "GLMoleculeObject_bond::recieveNotification() - unknown signal."); break; } } else { // from an atom switch (notification->getChannelNo()) { case AtomObservable::PositionChanged: LOG(2, "INFO: Received notification of PositionChanged."); emit positionChanged(); break; case AtomObservable::ElementChanged: LOG(2, "INFO: Received notification of ElementChanged."); emit elementChanged(); break; default: break; } } } Vector GLMoleculeObject_bond::updateLeftPosition() const { const atom * const _atom = getAtomConst(leftatomId); return _atom->getPosition(); } Vector GLMoleculeObject_bond::updateRightPosition() const { const atom * const _atom = getAtomConst(rightatomId); return _atom->getPosition(); } atomicNumber_t GLMoleculeObject_bond::updateLeftElement() const { const atom * const _atom = getAtomConst(leftatomId); return _atom->getElementNo(); } atomicNumber_t GLMoleculeObject_bond::updateRightElement() const { const atom * const _atom = getAtomConst(rightatomId); return _atom->getElementNo(); } int GLMoleculeObject_bond::updateDegree() const { const atom * const _leftatom = const_cast(World::getInstance()). getAtom(AtomById(leftatomId)); const atom * const _rightatom = const_cast(World::getInstance()). getAtom(AtomById(rightatomId)); if ((_leftatom != NULL) && (_rightatom != NULL)) { bond::ptr _bond = _leftatom->getBond(_rightatom); return _bond->getDegree(); } else { return 1; } } void GLMoleculeObject_bond::resetElement() { size_t elementno = rightElement.get(); QGLMaterial *elementmaterial = getMaterial(elementno); setMaterial(elementmaterial); } void GLMoleculeObject_bond::resetWidth() { const double factor = 1.0f+.5f*(Degree.get()-1); LOG(2, "DEBUG: GLMoleculeObject_bond::resetWidth() - setting bond's width to " << factor << "."); setScaleX(factor); setScaleY(factor); emit changed(); } void GLMoleculeObject_bond::resetPosition() { Vector Position = leftPosition.get(); Vector OtherPosition = rightPosition.get(); const double distance = Position.distance(OtherPosition)/2.; setScaleZ(distance); // calculate position Vector Z(unitVec[2]); // cylinder are initially aligned along the Z axis Vector zeroVec(0.,0.,0.); Vector a,b; Vector OtherAxis; double alpha; a = Position - OtherPosition; // construct rotation axis b = a; b.VectorProduct(Z); Line axis(zeroVec, b); // calculate rotation angle alpha = a.Angle(Z); // construct other axis to check right-hand rule OtherAxis = b; OtherAxis.VectorProduct(Z); // assure right-hand rule for the rotation if (a.ScalarProduct(OtherAxis) < MYEPSILON) alpha = M_PI-alpha; // check Vector a_rotated = axis.rotateVector(a, alpha); LOG(3, "INFO: Created cylinder from "// << Position << " to " << OtherPosition << a << " to " << a_rotated << " around " << b << " by " << alpha/M_PI*180. << ", respectively."); // set position (cylinder offset is in its barymetric center) Vector OneFourth(Position - 0.75 * a); setPosition(QVector3D(OneFourth[0], OneFourth[1], OneFourth[2])); setRotationVector(QVector3D(b[0], b[1], b[2])); setRotationAngle(alpha/M_PI*180.); emit changed(); } atom * const GLMoleculeObject_bond::getAtom(const atomId_t _id) { atom * const _atom = World::getInstance().getAtom(AtomById(_id)); return _atom; } const atom * const GLMoleculeObject_bond::getAtomConst(const atomId_t _id) { const atom * const _atom = const_cast(World::getInstance()). getAtom(AtomById(_id)); return _atom; }