source: src/MoleculeLeafClass.cpp@ efd020

AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity PythonUI_with_named_parameters StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since efd020 was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • Property mode set to 100644
File size: 3.7 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * MoleculeLeafClass.cpp
25 *
26 * Created on: Oct 20, 2011
27 * Author: heber
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35//#include "CodePatterns/MemDebug.hpp"
36
37#include "MoleculeLeafClass.hpp"
38
39#include "CodePatterns/Log.hpp"
40
41#include "Atom/atom.hpp"
42#include "Element/element.hpp"
43#include "Fragmentation/AtomMask.hpp"
44#include "Fragmentation/Graph.hpp"
45#include "Fragmentation/KeySet.hpp"
46#include "Graph/ListOfLocalAtoms.hpp"
47#include "molecule.hpp"
48
49/** Constructor for MoleculeLeafClass root leaf.
50 * \param *Up Leaf on upper level
51 * \param *PreviousLeaf NULL - We are the first leaf on this level, otherwise points to previous in list
52 */
53//MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *Up = NULL, MoleculeLeafClass *Previous = NULL)
54MoleculeLeafClass::MoleculeLeafClass(MoleculeLeafClass *PreviousLeaf = NULL) :
55 Leaf(NULL),
56 previous(PreviousLeaf)
57{
58 // if (Up != NULL)
59 // if (Up->DownLeaf == NULL) // are we the first down leaf for the upper leaf?
60 // Up->DownLeaf = this;
61 // UpLeaf = Up;
62 // DownLeaf = NULL;
63 if (previous != NULL) {
64 MoleculeLeafClass *Walker = previous->next;
65 previous->next = this;
66 next = Walker;
67 } else {
68 next = NULL;
69 }
70};
71
72/** Destructor for MoleculeLeafClass.
73 */
74MoleculeLeafClass::~MoleculeLeafClass()
75{
76 // if (DownLeaf != NULL) {// drop leaves further down
77 // MoleculeLeafClass *Walker = DownLeaf;
78 // MoleculeLeafClass *Next;
79 // do {
80 // Next = Walker->NextLeaf;
81 // delete(Walker);
82 // Walker = Next;
83 // } while (Walker != NULL);
84 // // Last Walker sets DownLeaf automatically to NULL
85 // }
86 // remove the leaf itself
87 if (Leaf != NULL)
88 removeAtomsinMolecule(Leaf);
89 // remove this Leaf from level list
90 if (previous != NULL)
91 previous->next = next;
92 // } else { // we are first in list (connects to UpLeaf->DownLeaf)
93 // if ((NextLeaf != NULL) && (NextLeaf->UpLeaf == NULL))
94 // NextLeaf->UpLeaf = UpLeaf; // either null as we are top level or the upleaf of the first node
95 // if (UpLeaf != NULL)
96 // UpLeaf->DownLeaf = NextLeaf; // either null as we are only leaf or NextLeaf if we are just the first
97 // }
98 // UpLeaf = NULL;
99 if (next != NULL) // are we last in list
100 next->previous = previous;
101 next = NULL;
102 previous = NULL;
103};
104
105/** Adds \a molecule leaf to the tree.
106 * \param *ptr ptr to molecule to be added
107 * \param *Previous previous MoleculeLeafClass referencing level and which on the level
108 * \return true - success, false - something went wrong
109 */
110bool MoleculeLeafClass::AddLeaf(molecule *ptr, MoleculeLeafClass *Previous)
111{
112 return false;
113};
114
115
116
117/** Simply counts the number of items in the list, from given MoleculeLeafClass.
118 * \return number of items
119 */
120int MoleculeLeafClass::Count() const
121{
122 if (next != NULL)
123 return next->Count() + 1;
124 else
125 return 1;
126};
127
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