source: src/Fragmentation/Summation/IndexSetContainer.cpp@ 336da8

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Last change on this file since 336da8 was a2a2f7, checked in by Frederik Heber <heber@…>, 11 years ago

Huge warning fix.

  • fixed unused variables.
  • fixed set but unused variables.
  • fixed signed vs. unsigned int comparison.
  • fixed static_warning_test<false, 98> (commented out _IMPLEMENT).
  • Property mode set to 100644
File size: 4.7 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2012 University of Bonn. All rights reserved.
5 * Copyright (C) 2013 Frederik Heber. All rights reserved.
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 * IndexSetContainer.cpp
26 *
27 * Created on: Aug 2, 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 "IndexSetContainer.hpp"
40
41#include <iterator>
42
43#include "CodePatterns/Log.hpp"
44
45#include "Fragmentation/Summation/IndexSet.hpp"
46#include "Fragmentation/KeySetsContainer.hpp"
47
48IndexSet::ptr IndexSetContainer::createSuperSet(const KeySetsContainer &_keysets) const
49{
50 // create superset
51 IndexSet::ptr _AllIndices(new IndexSet);
52 for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
53 iter != _keysets.KeySets.end(); ++iter)
54 for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
55 keyiter != (*iter).end(); ++keyiter) {
56 if (*keyiter != -1)
57 _AllIndices->insert((Index_t)*keyiter);
58 }
59 LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
60
61 return _AllIndices;
62}
63
64IndexSet::ptr IndexSetContainer::createSuperSet(const std::vector<IndexSet> &_container) const
65{
66 // create superset
67 IndexSet::ptr _AllIndices(new IndexSet);
68 for (std::vector<IndexSet>::const_iterator iter = _container.begin();
69 iter != _container.end(); ++iter)
70 for(IndexSet::const_iterator keyiter = (*iter).begin();
71 keyiter != (*iter).end(); ++keyiter) {
72 if (*keyiter != (size_t)-1)
73 _AllIndices->insert((Index_t)*keyiter);
74 }
75 LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
76
77 return _AllIndices;
78}
79
80IndexSet::ptr IndexSetContainer::createSuperSet(const std::vector<IndexSet::ptr> &_container) const
81{
82 // create superset
83 IndexSet::ptr _AllIndices(new IndexSet);
84 for (std::vector<IndexSet::ptr>::const_iterator iter = _container.begin();
85 iter != _container.end(); ++iter)
86 for(IndexSet::const_iterator keyiter = (*iter)->begin();
87 keyiter != (*iter)->end(); ++keyiter) {
88 if (*keyiter != (size_t)-1)
89 _AllIndices->insert((Index_t)*keyiter);
90 }
91 LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
92
93 return _AllIndices;
94}
95
96IndexSetContainer::IndexSetContainer(const KeySetsContainer &_keysets) :
97 AllIndices(createSuperSet(_keysets))
98{
99 const size_t SupersetSize = AllIndices->size();
100 // create container with all keysets
101 for (KeySetsContainer::ArrayOfIntVectors::const_iterator iter = _keysets.KeySets.begin();
102 iter != _keysets.KeySets.end(); ++iter) {
103 // create the IndexSets ...
104 IndexSet tempset;
105 for(KeySetsContainer::IntVector::const_iterator keyiter = (*iter).begin();
106 keyiter != (*iter).end(); ++keyiter)
107 if (*keyiter != -1)
108 tempset.insert((Index_t)*keyiter);
109 // ... and insert, making sure that super set is AllIndices when present
110 if (tempset.size() < SupersetSize)
111 insert(tempset);
112 else
113 insert(AllIndices);
114 }
115}
116
117size_t IndexSetContainer::countSetsTillLevel(const size_t level) const
118{
119 // check if any sets are present
120 if (getContainer().empty())
121 return 0;
122 // define ends of interval
123 SortedVector<IndexSet>::Container_t::const_iterator start = getContainer().begin();
124 SortedVector<IndexSet>::Container_t::const_iterator end = --getContainer().end();
125 // check whether all are smaller
126 if ((*end)->size() <= level)
127 return getContainer().size();
128 // check whether all are larger
129 if ((*start)->size() > level)
130 return 0;
131 // continue as long as interval has more than one element
132 while (std::distance(start, end) > 1) {
133 // create iterator in between
134 SortedVector<IndexSet>::Container_t::const_iterator midpoint = start;
135 std::advance( midpoint, std::distance(start, end)/2 );
136 // check iter and half the interval
137 if ((*midpoint)->size() <= level)
138 start = midpoint;
139 else
140 end = midpoint;
141 }
142 return std::distance(getContainer().begin(), end);
143}
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