| 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 |
|
}; |
