61 |
|
#include "UseTheForce/ForceField.hpp" |
62 |
|
#include "utils/PropertyMap.hpp" |
63 |
|
#include "utils/LocalIndexManager.hpp" |
64 |
< |
|
64 |
> |
#include "selection/SelectionManager.hpp" |
65 |
|
//another nonsense macro declaration |
66 |
|
#define __C |
67 |
|
#include "brains/fSimulation.h" |
408 |
|
*/ |
409 |
|
|
410 |
|
void removeExcludePairs(Molecule* mol); |
411 |
< |
|
411 |
> |
|
412 |
> |
|
413 |
> |
SelectionManager* getSelectionManager() { |
414 |
> |
return selectMan_; |
415 |
> |
} |
416 |
> |
|
417 |
|
friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
418 |
|
|
419 |
|
private: |
514 |
|
double rsw_; /**< radius of switching function*/ |
515 |
|
|
516 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side is initialized */ |
517 |
< |
|
517 |
> |
|
518 |
> |
SelectionManager* selectMan_; |
519 |
|
#ifdef IS_MPI |
520 |
|
//in Parallel version, we need MolToProc |
521 |
|
public: |
548 |
|
* once. |
549 |
|
*/ |
550 |
|
std::vector<int> molToProcMap_; |
551 |
+ |
|
552 |
|
#endif |
553 |
|
|
554 |
|
}; |