| 61 |
|
#include "UseTheForce/ForceField.hpp" |
| 62 |
|
#include "utils/PropertyMap.hpp" |
| 63 |
|
#include "utils/LocalIndexManager.hpp" |
| 64 |
< |
#include "selection/SelectionManager.hpp" |
| 64 |
> |
|
| 65 |
|
//another nonsense macro declaration |
| 66 |
|
#define __C |
| 67 |
|
#include "brains/fSimulation.h" |
| 71 |
|
//forward decalration |
| 72 |
|
class SnapshotManager; |
| 73 |
|
class Molecule; |
| 74 |
< |
|
| 74 |
> |
class SelectionManager; |
| 75 |
|
/** |
| 76 |
|
* @class SimInfo SimInfo.hpp "brains/SimInfo.hpp" |
| 77 |
|
* @brief As one of the heavy weight class of OOPSE, SimInfo |
| 413 |
|
SelectionManager* getSelectionManager() { |
| 414 |
|
return selectMan_; |
| 415 |
|
} |
| 416 |
+ |
|
| 417 |
+ |
/** Returns the unique atom types of local processor in an array */ |
| 418 |
+ |
std::set<AtomType*> getUniqueAtomTypes(); |
| 419 |
|
|
| 420 |
|
friend std::ostream& operator <<(std::ostream& o, SimInfo& info); |
| 421 |
+ |
|
| 422 |
+ |
void getCutoff(double& rcut, double& rsw); |
| 423 |
|
|
| 424 |
|
private: |
| 425 |
|
|
| 421 |
– |
|
| 422 |
– |
/** Returns the unique atom types of local processor in an array */ |
| 423 |
– |
std::set<AtomType*> getUniqueAtomTypes(); |
| 424 |
– |
|
| 426 |
|
/** fill up the simtype struct*/ |
| 427 |
|
void setupSimType(); |
| 428 |
|
|
