/*
* 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 .
*/
/*
* MoleculeLeafClass.cpp
*
* Created on: Oct 20, 2011
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "MoleculeLeafClass.hpp"
#include "CodePatterns/Log.hpp"
#include "Atom/atom.hpp"
#include "Element/element.hpp"
#include "Fragmentation/AtomMask.hpp"
#include "Fragmentation/Graph.hpp"
#include "Fragmentation/KeySet.hpp"
#include "Graph/ListOfLocalAtoms.hpp"
#include "molecule.hpp"
/** Constructor for MoleculeLeafClass root leaf.
* \param *Up Leaf on upper level
* \param *PreviousLeaf NULL - We are the first leaf on this level, otherwise points to previous in list
*/
//MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *Up = NULL, MoleculeLeafClass *Previous = NULL)
MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf = NULL) :
Leaf(NULL),
previous(PreviousLeaf)
{
// if (Up != NULL)
// if (Up->DownLeaf == NULL) // are we the first down leaf for the upper leaf?
// Up->DownLeaf = this;
// UpLeaf = Up;
// DownLeaf = NULL;
if (previous != NULL) {
MoleculeLeafClass *Walker = previous->next;
previous->next = this;
next = Walker;
} else {
next = NULL;
}
};
/** Destructor for MoleculeLeafClass.
*/
MoleculeLeafClass::~MoleculeLeafClass()
{
// if (DownLeaf != NULL) {// drop leaves further down
// MoleculeLeafClass *Walker = DownLeaf;
// MoleculeLeafClass *Next;
// do {
// Next = Walker->NextLeaf;
// delete(Walker);
// Walker = Next;
// } while (Walker != NULL);
// // Last Walker sets DownLeaf automatically to NULL
// }
// remove the leaf itself
if (Leaf != NULL) {
Leaf->removeAtomsinMolecule();
World::getInstance().destroyMolecule(Leaf);
Leaf = NULL;
}
// remove this Leaf from level list
if (previous != NULL)
previous->next = next;
// } else { // we are first in list (connects to UpLeaf->DownLeaf)
// if ((NextLeaf != NULL) && (NextLeaf->UpLeaf == NULL))
// NextLeaf->UpLeaf = UpLeaf; // either null as we are top level or the upleaf of the first node
// if (UpLeaf != NULL)
// UpLeaf->DownLeaf = NextLeaf; // either null as we are only leaf or NextLeaf if we are just the first
// }
// UpLeaf = NULL;
if (next != NULL) // are we last in list
next->previous = previous;
next = NULL;
previous = NULL;
};
/** Adds \a molecule leaf to the tree.
* \param *ptr ptr to molecule to be added
* \param *Previous previous MoleculeLeafClass referencing level and which on the level
* \return true - success, false - something went wrong
*/
bool MoleculeLeafClass::AddLeaf(molecule *ptr, MoleculeLeafClass *Previous)
{
return false;
};
/** Simply counts the number of items in the list, from given MoleculeLeafClass.
* \return number of items
*/
int MoleculeLeafClass::Count() const
{
if (next != NULL)
return next->Count() + 1;
else
return 1;
};