| 3 |
|
|
| 4 |
|
#include <set> |
| 5 |
|
#include <utility> |
| 6 |
+ |
#include <iostream> |
| 7 |
|
|
| 8 |
|
using namespace std; |
| 9 |
|
|
| 10 |
|
namespace oopse { |
| 11 |
|
|
| 12 |
< |
|
| 12 |
> |
/** |
| 13 |
> |
* @class Exclude Exclude.hpp "brains/Exclude.hpp" |
| 14 |
> |
* @brief Exclude class maintains the exclusion list of the simulation by the global indices of the |
| 15 |
> |
* atoms. The exclusion list will be passed to fortran in a plain array. |
| 16 |
> |
*/ |
| 17 |
|
class Exclude{ |
| 18 |
|
|
| 19 |
|
public: |
| 20 |
|
|
| 21 |
+ |
Exclude(); |
| 22 |
+ |
|
| 23 |
|
~Exclude(); |
| 24 |
|
|
| 25 |
+ |
/** Adds a pair into this Exclude class */ |
| 26 |
|
void addPair(int i, int j); |
| 27 |
|
|
| 28 |
+ |
/** Remove a pair from Exclude class */ |
| 29 |
|
void removePair(int i, int j); |
| 30 |
|
|
| 31 |
< |
std::set<std::pair<int, int> >::iterator findPair(int i, int j); |
| 32 |
< |
|
| 31 |
> |
/** Checks whether pair (i, j) is in this Exclude class */ |
| 32 |
> |
bool hasPair(int i, int j) { |
| 33 |
> |
return findPair(i, j) != excludeSet_.end(); |
| 34 |
> |
} |
| 35 |
> |
|
| 36 |
> |
/** Returns the number of exclusion pair */ |
| 37 |
|
int getSize(); |
| 38 |
|
|
| 39 |
+ |
/** Returns the size of exclusion list */ |
| 40 |
+ |
int getSizeOfExcludeList(); |
| 41 |
+ |
|
| 42 |
+ |
/** Returns the exclusion pairs in a plain array*/ |
| 43 |
|
int* getExcludeList(); |
| 44 |
|
|
| 45 |
< |
friend ostream& operator(ostream& o, Exclude& e); |
| 46 |
< |
protected: |
| 45 |
> |
/** write out the exclusion list to an ostream */ |
| 46 |
> |
friend std::ostream& operator(std::ostream& o, Exclude& e); |
| 47 |
|
|
| 48 |
+ |
private: |
| 49 |
+ |
|
| 50 |
+ |
std::set<std::pair<int, int> >::iterator findPair(int i, int j); |
| 51 |
+ |
|
| 52 |
|
std::set<std::pair<int, int> > excludeSet_; |
| 53 |
|
std::vector<std::pair<int, int> > excludeList_; |
| 54 |
|
bool modified_; |
| 55 |
|
|
| 35 |
– |
|
| 56 |
|
}; |
| 57 |
|
|
| 58 |
|
}//end namespace oopse |
