1 |
/* |
2 |
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
* |
4 |
* The University of Notre Dame grants you ("Licensee") a |
5 |
* non-exclusive, royalty free, license to use, modify and |
6 |
* redistribute this software in source and binary code form, provided |
7 |
* that the following conditions are met: |
8 |
* |
9 |
* 1. Acknowledgement of the program authors must be made in any |
10 |
* publication of scientific results based in part on use of the |
11 |
* program. An acceptable form of acknowledgement is citation of |
12 |
* the article in which the program was described (Matthew |
13 |
* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 |
* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 |
* Parallel Simulation Engine for Molecular Dynamics," |
16 |
* J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 |
* |
18 |
* 2. Redistributions of source code must retain the above copyright |
19 |
* notice, this list of conditions and the following disclaimer. |
20 |
* |
21 |
* 3. Redistributions in binary form must reproduce the above copyright |
22 |
* notice, this list of conditions and the following disclaimer in the |
23 |
* documentation and/or other materials provided with the |
24 |
* distribution. |
25 |
* |
26 |
* This software is provided "AS IS," without a warranty of any |
27 |
* kind. All express or implied conditions, representations and |
28 |
* warranties, including any implied warranty of merchantability, |
29 |
* fitness for a particular purpose or non-infringement, are hereby |
30 |
* excluded. The University of Notre Dame and its licensors shall not |
31 |
* be liable for any damages suffered by licensee as a result of |
32 |
* using, modifying or distributing the software or its |
33 |
* derivatives. In no event will the University of Notre Dame or its |
34 |
* licensors be liable for any lost revenue, profit or data, or for |
35 |
* direct, indirect, special, consequential, incidental or punitive |
36 |
* damages, however caused and regardless of the theory of liability, |
37 |
* arising out of the use of or inability to use software, even if the |
38 |
* University of Notre Dame has been advised of the possibility of |
39 |
* such damages. |
40 |
*/ |
41 |
|
42 |
#include <functional> |
43 |
#include <iterator> |
44 |
#include <utility> |
45 |
|
46 |
#include "brains/PairList.hpp" |
47 |
|
48 |
namespace oopse { |
49 |
|
50 |
int *PairList::getPairList() { |
51 |
|
52 |
if (modified_) { |
53 |
pairList_.clear(); |
54 |
|
55 |
for (std::set<std::pair<int,int> >::iterator i = pairSet_.begin(); |
56 |
i != pairSet_.end(); ++i) { |
57 |
pairList_.push_back(i->first + 1); |
58 |
pairList_.push_back(i->second + 1); |
59 |
} |
60 |
modified_ = false; |
61 |
} |
62 |
|
63 |
return pairList_.size() > 0 ? &(pairList_[0]) : NULL; |
64 |
} |
65 |
|
66 |
void PairList::addPair(int i, int j) { |
67 |
|
68 |
if (i == j) { |
69 |
return; |
70 |
} else if (i > j) { |
71 |
std::swap(i, j); |
72 |
} |
73 |
|
74 |
std::set<std::pair<int, int> >::iterator iter = pairSet_.find(std::make_pair(i, j)); |
75 |
|
76 |
if (iter == pairSet_.end()) { |
77 |
pairSet_.insert(std::make_pair(i, j)); |
78 |
modified_ = true; |
79 |
} |
80 |
} |
81 |
|
82 |
void PairList::addPairs(std::set<int>& set1, std::set<int>& set2) { |
83 |
for (std::set<int>::iterator iter1 = set1.begin(); |
84 |
iter1 != set1.end(); ++ iter1) { |
85 |
for(std::set<int>::iterator iter2 = set2.begin(); |
86 |
iter2 != set2.end(); ++ iter2) { |
87 |
this->addPair(*iter1, *iter2); |
88 |
} |
89 |
} |
90 |
} |
91 |
|
92 |
template<typename IterType1, typename IterType2> |
93 |
void PairList::addPairs(IterType1 iter1_first, IterType1 iter1_last, IterType2 iter2_first, IterType2 iter2_last) { |
94 |
for (IterType1 iter1 = iter1_first; iter1 != iter1_last; ++ iter1) { |
95 |
for(IterType2 iter2 = iter2_first; iter2 != iter2_last; ++ iter2) { |
96 |
this->addPair(*iter1, * iter2); |
97 |
} |
98 |
} |
99 |
} |
100 |
|
101 |
void PairList::removePair(int i, int j) { |
102 |
if (i == j) { |
103 |
return; |
104 |
} else if (i > j) { |
105 |
std::swap(i, j); |
106 |
} |
107 |
|
108 |
|
109 |
std::set<std::pair<int, int> >::iterator iter = pairSet_.find(std::make_pair(i, j)); |
110 |
|
111 |
if (iter != pairSet_.end()) { |
112 |
pairSet_.erase(iter); |
113 |
modified_ = true; |
114 |
} |
115 |
} |
116 |
|
117 |
void PairList::removePairs(std::set<int>& set1, std::set<int>& set2) { |
118 |
for (std::set<int>::iterator iter1 = set1.begin(); |
119 |
iter1 != set1.end(); ++ iter1) { |
120 |
for(std::set<int>::iterator iter2 = set2.begin(); |
121 |
iter2 != set2.end(); ++ iter2) { |
122 |
this->removePair(*iter1, * iter2); |
123 |
} |
124 |
} |
125 |
} |
126 |
|
127 |
template<typename IterType1, typename IterType2> |
128 |
void PairList::removePairs(IterType1 iter1_first, IterType1 iter1_last, IterType2 iter2_first, IterType2 iter2_last) { |
129 |
for (IterType1 iter1 = iter1_first; iter1 != iter1_last; ++ iter1) { |
130 |
for(IterType2 iter2 = iter2_first; iter2 != iter2_last; ++ iter2) { |
131 |
this->removePair(*iter1, * iter2); |
132 |
} |
133 |
} |
134 |
} |
135 |
|
136 |
bool PairList::hasPair(int i, int j) { |
137 |
|
138 |
if (i == j) { |
139 |
return false; |
140 |
} else if (i > j) { |
141 |
std::swap(i, j); |
142 |
} |
143 |
|
144 |
std::set<std::pair<int, int> >::iterator iter = pairSet_.find(std::make_pair(i, j)); |
145 |
return iter == pairSet_.end() ? false : true; |
146 |
} |
147 |
|
148 |
int PairList::getSize() { |
149 |
return pairSet_.size(); |
150 |
} |
151 |
|
152 |
std::ostream& operator <<(std::ostream& o, PairList& e) { |
153 |
std::set<std::pair<int, int> >::iterator i; |
154 |
|
155 |
int index; |
156 |
|
157 |
index = 0; |
158 |
|
159 |
for(i = e.pairSet_.begin(); i != e.pairSet_.end(); ++i) { |
160 |
o << "pairList[" << index << "] i, j: " << (*i).first << " - " |
161 |
<< (*i).second << "\n"; |
162 |
index++; |
163 |
} |
164 |
|
165 |
return o; |
166 |
} |
167 |
|
168 |
} |
169 |
|
170 |
|