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#include <iostream> |
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#include <stdlib.h> |
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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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|
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#include <functional> |
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#include <iterator> |
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#include <utility> |
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|
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#include "Exclude.hpp" |
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#include "brains/Exclude.hpp" |
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|
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Exclude* Exclude::_instance = 0; |
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namespace oopse { |
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|
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Exclude* Exclude::Instance() { |
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if (_instance == 0) { |
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_instance = new Exclude; |
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int *Exclude::getExcludeList() { |
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|
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if (modified_) { |
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excludeList_.clear(); |
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|
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for (std::set<std::pair<int,int> >::iterator i = excludeSet_.begin();i != excludeSet_.end(); ++i) { |
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excludeList_.push_back(i->first + 1); |
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excludeList_.push_back(i->second + 1); |
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} |
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modified_ = false; |
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} |
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|
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return excludeList_.size() > 0 ? &(excludeList_[0]) : NULL; |
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} |
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return _instance; |
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} |
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|
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Exclude::Exclude(){ |
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exPairs = NULL; |
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newFortranArrayNeeded = 1; |
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} |
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void Exclude::addPair(int i, int j) { |
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|
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Exclude::~Exclude() { |
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if (exPairs != NULL) { |
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delete[] exPairs; |
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if (i == j) { |
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return; |
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} else if (i > j) { |
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std::swap(i, j); |
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} |
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|
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std::set<std::pair<int, int> >::iterator iter = excludeSet_.find(std::make_pair(i, j)); |
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|
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if (iter == excludeSet_.end()) { |
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excludeSet_.insert(std::make_pair(i, j)); |
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modified_ = true; |
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} |
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} |
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delete _instance; |
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|
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void Exclude::addPairs(std::set<int>& set1, std::set<int>& set2) { |
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for (std::set<int>::iterator iter1 = set1.begin(); iter1 != set1.end(); ++ iter1) { |
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for(std::set<int>::iterator iter2 = set2.begin(); iter2 != set2.end(); ++ iter2) { |
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this->addPair(*iter1, * iter2); |
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} |
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} |
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} |
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|
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int* Exclude::getFortranArray(){ |
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|
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set<pair<int, int> >::iterator i; |
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int j; |
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|
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if (newFortranArrayNeeded != 0) { |
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delete[] exPairs; |
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exPairs = new int[2*getSize()]; |
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j = 0; |
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for(i = excludeSet.begin(); i != excludeSet.end(); ++i) { |
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exPairs[j] = (*i).first; |
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j++; |
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exPairs[j] = (*i).second; |
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j++; |
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template<typename IterType1, typename IterType2> |
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void Exclude::addPairs(IterType1 iter1_first, IterType1 iter1_last, IterType2 iter2_first, IterType2 iter2_last) { |
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for (IterType1 iter1 = iter1_first; iter1 != iter1_last; ++ iter1) { |
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for(IterType2 iter2 = iter2_first; iter2 != iter2_last; ++ iter2) { |
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this->addPair(*iter1, * iter2); |
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} |
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} |
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newFortranArrayNeeded = 0; |
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} |
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return exPairs; |
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} |
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void Exclude::removePair(int i, int j) { |
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|
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void Exclude::addPair(int i, int j) { |
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|
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if (!hasPair(i, j)) { |
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|
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if (i != j) { |
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|
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if (i < j) |
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excludeSet.insert(make_pair(i, j)); |
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else |
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excludeSet.insert(make_pair(j, i)); |
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if (i == j) { |
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return; |
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} else if (i > j) { |
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std::swap(i, j); |
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} |
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newFortranArrayNeeded = 1; |
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|
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std::set<std::pair<int, int> >::iterator iter = excludeSet_.find(std::make_pair(i, j)); |
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|
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if (iter != excludeSet_.end()) { |
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excludeSet_.erase(iter); |
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modified_ = true; |
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} |
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} |
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void Exclude::removePairs(std::set<int>& set1, std::set<int>& set2) { |
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for (std::set<int>::iterator iter1 = set1.begin(); iter1 != set1.end(); ++ iter1) { |
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for(std::set<int>::iterator iter2 = set2.begin(); iter2 != set2.end(); ++ iter2) { |
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this->removePair(*iter1, * iter2); |
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} |
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} |
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} |
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|
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template<typename IterType1, typename IterType2> |
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void Exclude::removePairs(IterType1 iter1_first, IterType1 iter1_last, IterType2 iter2_first, IterType2 iter2_last) { |
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for (IterType1 iter1 = iter1_first; iter1 != iter1_last; ++ iter1) { |
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for(IterType2 iter2 = iter2_first; iter2 != iter2_last; ++ iter2) { |
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this->removePair(*iter1, * iter2); |
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} |
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} |
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} |
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|
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void Exclude::printMe( void ){ |
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bool Exclude::hasPair(int i, int j) { |
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|
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set<pair<int, int> >::iterator i; |
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int index; |
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|
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index = 0; |
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for(i = excludeSet.begin(); i != excludeSet.end(); ++i) { |
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if (i == j) { |
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return false; |
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} else if (i > j) { |
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std::swap(i, j); |
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} |
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|
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std::cerr << "exclude[" << index << "] i, j: " << (*i).first << " - " << (*i).second << "\n"; |
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index++; |
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|
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} |
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} |
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std::set<std::pair<int, int> >::iterator iter = excludeSet_.find(std::make_pair(i, j)); |
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return iter == excludeSet_.end() ? false : true; |
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} |
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|
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int Exclude::hasPair(int i, int j) { |
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int Exclude::getSize() { |
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return excludeSet_.size(); |
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} |
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set<pair<int, int> >::iterator position; |
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std::ostream& operator <<(std::ostream& o, Exclude& e) { |
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std::set<std::pair<int, int> >::iterator i; |
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|
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if (i != j) { |
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if (i < j) |
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position = excludeSet.find(make_pair(i, j)); |
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else |
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position = excludeSet.find(make_pair(j, i)); |
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int index; |
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|
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if (position != excludeSet.end()) |
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return 1; |
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else |
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return 0; |
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} else |
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return 0; |
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} |
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index = 0; |
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|
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int Exclude::getSize() { |
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return excludeSet.size(); |
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for(i = e.excludeSet_.begin(); i != e.excludeSet_.end(); ++i) { |
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o << "exclude[" << index << "] i, j: " << (*i).first << " - " |
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<< (*i).second << "\n"; |
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index++; |
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} |
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|
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return o; |
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} |
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|
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} |
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|
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|
