source: src/Fragmentation/Homology/HomologyGraph_getFromKeysetStub.cpp@ 6b7765

Candidate_v1.7.0 stable
Last change on this file since 6b7765 was 999eaf, checked in by Frederik Heber <frederik.heber@…>, 4 years ago

Added EvaluateStabilityAction to estimate a molecule's stability.

  • removes every bond and checks the energies of the products against the educt equipped with enough hydrogen molecules to compensate for the cut bond times its degree.
  • outputs a CSV file with entries per bond.
  • extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic ids coming from a selection in the World or from the molecule.
  • DOCU: Added subsection on this action to section homology.
  • TEST: Added regression test case.
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 * Please see the COPYING file or "Copyright notice" in builder.cpp for details.
6 *
7 *
8 * This file is part of MoleCuilder.
9 *
10 * MoleCuilder is free software: you can redistribute it and/or modify
11 * it under the terms of the GNU General Public License as published by
12 * the Free Software Foundation, either version 2 of the License, or
13 * (at your option) any later version.
14 *
15 * MoleCuilder is distributed in the hope that it will be useful,
16 * but WITHOUT ANY WARRANTY; without even the implied warranty of
17 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18 * GNU General Public License for more details.
19 *
20 * You should have received a copy of the GNU General Public License
21 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
22 */
23
24/*
25 * HomologyGraph_getFromKeysetStub.cpp
26 *
27 * Created on: Sep 25, 2012
28 * Author: heber
29 */
30
31
32// include config.h
33#ifdef HAVE_CONFIG_H
34#include <config.h>
35#endif
36
37//#include "CodePatterns/MemDebug.hpp"
38
39#include "Fragmentation/Homology/HomologyGraph.hpp"
40#include "Fragmentation/KeySet.hpp"
41#include "Fragmentation/Summation/IndexSet.hpp"
42
43namespace detail {
44
45 const HomologyGraph::nodes_t getNodesFromKeySet(const KeySet &keyset)
46 {
47 return HomologyGraph::nodes_t();
48 }
49
50 const HomologyGraph::edges_t getEdgesFromKeySet(const KeySet &keyset)
51 {
52 return HomologyGraph::edges_t();
53 }
54
55 const HomologyGraph::nodes_t getNodesFromIndexSet(const IndexSet &keyset)
56 {
57 return HomologyGraph::nodes_t();
58 }
59
60 const HomologyGraph::edges_t getEdgesFromIndexSet(const IndexSet &keyset)
61 {
62 return HomologyGraph::edges_t();
63 }
64
65 const HomologyGraph::nodes_t getNodesFromAtomIds(const AtomIdSet::atomIdSet &keyset)
66 {
67 return HomologyGraph::nodes_t();
68 }
69
70 const HomologyGraph::edges_t getEdgesFromAtomIds(const AtomIdSet::atomIdSet &keyset)
71 {
72 return HomologyGraph::edges_t();
73 }
74}; /* namespace detail */
Note: See TracBrowser for help on using the repository browser.