/* * 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; };