/*
* 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;
}