/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2010-2012 University of Bonn. 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 "Atom/atom.hpp"
#include "Bond/bond.hpp"
#include "Element/element.hpp"
#include "Helpers/defs.hpp"
#include "LinearAlgebra/Line.hpp"
#include "LinearAlgebra/Vector.hpp"
GLMoleculeObject_bond::GLMoleculeObject_bond(QGLSceneNode *mesh[], QObject *parent, const bond::ptr bondref, const enum SideOfBond side) :
GLMoleculeObject(mesh, parent),
Observer(std::string("GLMoleculeObject_bond")
+toString(bondref->leftatom->getId())
+std::string("-")
+toString(bondref->rightatom->getId())),
_bond(bondref),
BondSide(side)
{
// sign on as observer (obtain non-const instance before)
_bond->signOn(this, BondObservable::BondRemoved);
_bond->leftatom->signOn(this, AtomObservable::PositionChanged);
_bond->rightatom->signOn(this, AtomObservable::PositionChanged);
size_t elementno = 0;
switch (BondSide) {
case left:
if (_bond->rightatom->getType() != NULL) {
elementno = _bond->rightatom->getType()->getAtomicNumber();
} else { // if not element yet set, set to hydrogen
elementno = 1;
}
break;
case right:
if (_bond->leftatom->getType() != NULL) {
elementno = _bond->leftatom->getType()->getAtomicNumber();
} else { // if not element yet set, set to hydrogen
elementno = 1;
}
break;
default:
ASSERT(0,
"GLMoleculeObject_bond::GLMoleculeObject_bond() - side is not a valid argument: "+toString(BondSide)+".");
break;
}
QGLMaterial *elementmaterial = getMaterial(elementno);
setMaterial(elementmaterial);
resetPosition();
}
GLMoleculeObject_bond::~GLMoleculeObject_bond()
{
// sign on as observer (obtain non-const instance before)
if (_bond){
_bond->signOff(this, BondObservable::BondRemoved);
_bond->leftatom->signOff(this, AtomObservable::PositionChanged);
_bond->rightatom->signOff(this, AtomObservable::PositionChanged);
LOG(2, "INFO: Destroying GLMoleculeObject_bond to bond " << *_bond << " and side " << BondSide << ".");
}else{
LOG(2, "INFO: Destroying GLMoleculeObject_bond (bond already killed).");
}
}
void GLMoleculeObject_bond::update(Observable *publisher)
{
#ifdef LOG_OBSERVER
observerLog().addMessage() << "++ Update of Observer " << observerLog().getName(this) << " from bond " << *_bond << ".";
#endif
}
void GLMoleculeObject_bond::subjectKilled(Observable *publisher)
{
LOG(2, "INFO: Received subjectKilled from " << *_bond << ".");
switch (BondSide) {
case left:
emit BondRemoved(_bond->leftatom->getId(), _bond->rightatom->getId());
break;
case right:
emit BondRemoved(_bond->rightatom->getId(), _bond->leftatom->getId());
break;
default:
ASSERT(0,
"GLMoleculeObject_bond::subjectKilled() - side is not a valid argument: "+toString(BondSide)+".");
break;
}
// Don't let the destructor automatically sign off from a dead bond!
_bond->leftatom->signOff(this, AtomObservable::PositionChanged);
_bond->rightatom->signOff(this, AtomObservable::PositionChanged);
_bond.reset();
delete this;
}
void GLMoleculeObject_bond::recieveNotification(Observable *publisher, Notification_ptr notification)
{
#ifdef LOG_OBSERVER
observerLog().addMessage() << "++ Update of Observer "<< observerLog().getName(this)
<< " received notification from bond " << *_bond << " for channel "
<< notification->getChannelNo() << ".";
#endif
if (publisher == dynamic_cast(_bond.get())){
// from the bond
switch (notification->getChannelNo()) {
case BondObservable::BondRemoved:
LOG(2, "INFO: Received notification of BondRemoved from " << *_bond << ".");
switch (BondSide) {
case left:
emit BondRemoved(_bond->leftatom->getId(), _bond->rightatom->getId());
break;
case right:
emit BondRemoved(_bond->rightatom->getId(), _bond->leftatom->getId());
break;
default:
ASSERT(0,
"GLMoleculeObject_bond::recieveNotification() - side is not a valid argument: "+toString(BondSide)+".");
break;
}
// Don't let the destructor automatically sign off from a dead bond!
_bond->leftatom->signOff(this, AtomObservable::PositionChanged);
_bond->rightatom->signOff(this, AtomObservable::PositionChanged);
_bond.reset();
delete this;
break;
default:
break;
}
}else{
// from an atom
switch (notification->getChannelNo()) {
case AtomObservable::PositionChanged:
LOG(2, "INFO: Received notification of PositionChanged.");
resetPosition();
emit changed();
}
}
}
void GLMoleculeObject_bond::resetPosition()
{
Vector Position;
Vector OtherPosition;
switch (BondSide) {
case left:
Position = _bond->leftatom->getPosition();
OtherPosition = _bond->rightatom->getPosition();
break;
case right:
Position = _bond->rightatom->getPosition();
OtherPosition = _bond->leftatom->getPosition();
break;
default:
ASSERT(0,
"GLMoleculeObject_bond::resetPosition() - side is not a valid argument: "+toString(BondSide)+".");
break;
}
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.);
}