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#ifndef __EXCLUDE_H__ |
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|
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#define __EXCLUDE_H__ |
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|
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#include <set> |
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#include <utility> |
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#include <iostream> |
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|
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namespace oopse { |
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|
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/** |
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* @class Exclude Exclude.hpp "brains/Exclude.hpp" |
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* @brief Exclude class maintains the exclusion list of the simulation by the global indices of the |
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* atoms. The exclusion list will be passed to fortran in a plain array. |
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*/ |
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class Exclude { |
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public: |
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Exclude(); |
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~Exclude(); |
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/** Adds a pair into this Exclude class */ |
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void addPair(int i, int j); |
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|
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/** Remove a pair from Exclude class */ |
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void removePair(int i, int j); |
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|
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/** Checks whether pair (i, j) is in this Exclude class */ |
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bool hasPair(int i, int j) { |
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return findPair(i, j) != excludeSet_.end(); |
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} |
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/** Returns the number of exclusion pair */ |
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int getSize(); |
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/** Returns the size of exclusion list */ |
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int getSizeOfExcludeList(); |
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/** Returns the exclusion pairs in a plain array*/ |
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int *getExcludeList(); |
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/** write out the exclusion list to an ostream */ |
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friend std::ostream& operator(std::ostream& o, Exclude& e); |
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private: |
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std::set<std::pair<int, int> >::iterator findPair(int i, int j); |
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std::set < std::pair<int, int> > excludeSet_; |
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std::vector < std::pair<int, int> > excludeList_; |
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bool modified_; |
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}; |
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} //end namespace oopse |
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#endif // __EXCLUDE_H__ |
