1 |
gezelter |
1490 |
#ifndef __EXCLUDE_H__ |
2 |
|
|
#define __EXCLUDE_H__ |
3 |
|
|
|
4 |
|
|
#include <set> |
5 |
|
|
#include <utility> |
6 |
tim |
1721 |
#include <iostream> |
7 |
gezelter |
1490 |
|
8 |
|
|
using namespace std; |
9 |
|
|
|
10 |
tim |
1719 |
namespace oopse { |
11 |
gezelter |
1490 |
|
12 |
tim |
1721 |
/** |
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 |
tim |
1719 |
class Exclude{ |
18 |
gezelter |
1490 |
|
19 |
tim |
1719 |
public: |
20 |
gezelter |
1490 |
|
21 |
tim |
1721 |
Exclude(); |
22 |
|
|
|
23 |
tim |
1719 |
~Exclude(); |
24 |
gezelter |
1490 |
|
25 |
tim |
1721 |
/** Adds a pair into this Exclude class */ |
26 |
tim |
1719 |
void addPair(int i, int j); |
27 |
|
|
|
28 |
tim |
1721 |
/** Remove a pair from Exclude class */ |
29 |
tim |
1719 |
void removePair(int i, int j); |
30 |
|
|
|
31 |
tim |
1721 |
/** 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 |
tim |
1719 |
int getSize(); |
38 |
|
|
|
39 |
tim |
1721 |
/** Returns the size of exclusion list */ |
40 |
|
|
int getSizeOfExcludeList(); |
41 |
|
|
|
42 |
|
|
/** Returns the exclusion pairs in a plain array*/ |
43 |
tim |
1719 |
int* getExcludeList(); |
44 |
|
|
|
45 |
tim |
1721 |
/** write out the exclusion list to an ostream */ |
46 |
|
|
friend std::ostream& operator(std::ostream& o, Exclude& e); |
47 |
tim |
1719 |
|
48 |
tim |
1721 |
private: |
49 |
|
|
|
50 |
|
|
std::set<std::pair<int, int> >::iterator findPair(int i, int j); |
51 |
|
|
|
52 |
tim |
1719 |
std::set<std::pair<int, int> > excludeSet_; |
53 |
|
|
std::vector<std::pair<int, int> > excludeList_; |
54 |
|
|
bool modified_; |
55 |
|
|
|
56 |
gezelter |
1490 |
}; |
57 |
|
|
|
58 |
tim |
1719 |
}//end namespace oopse |
59 |
gezelter |
1490 |
#endif // __EXCLUDE_H__ |