| 64 |
|
#include "utils/LocalIndexManager.hpp" |
| 65 |
|
|
| 66 |
|
//another nonsense macro declaration |
| 67 |
< |
#define __C |
| 67 |
> |
#define __OOPSE_C |
| 68 |
|
#include "brains/fSimulation.h" |
| 69 |
|
|
| 70 |
|
namespace oopse{ |
| 312 |
|
i = molecules_.find(index); |
| 313 |
|
|
| 314 |
|
return i != molecules_.end() ? i->second : NULL; |
| 315 |
+ |
} |
| 316 |
+ |
|
| 317 |
+ |
int getGlobalMolMembership(int id){ |
| 318 |
+ |
return globalMolMembership_[id]; |
| 319 |
|
} |
| 320 |
|
|
| 321 |
|
RealType getRcut() { |
| 521 |
|
std::vector<int> globalGroupMembership_; |
| 522 |
|
|
| 523 |
|
/** |
| 524 |
< |
* the size of globalGroupMembership_ is nGlobalAtoms. Its index is global index of an atom, and the |
| 524 |
> |
* the size of globalMolMembership_ is nGlobalAtoms. Its index is global index of an atom, and the |
| 525 |
|
* corresponding content is the global index of molecule this atom belong to. |
| 526 |
|
* It is filled by SimCreator once and only once, since it is never changed during the simulation. |
| 527 |
|
*/ |
| 571 |
|
RealType rsw_; /**< radius of switching function*/ |
| 572 |
|
RealType rlist_; /**< neighbor list radius */ |
| 573 |
|
|
| 574 |
< |
bool ljsp_; /**< use shifted potential for LJ*/ |
| 575 |
< |
bool ljsf_; /**< use shifted force for LJ*/ |
| 574 |
> |
int ljsp_; /**< use shifted potential for LJ*/ |
| 575 |
> |
int ljsf_; /**< use shifted force for LJ*/ |
| 576 |
|
|
| 577 |
|
bool fortranInitialized_; /**< flag indicate whether fortran side |
| 578 |
|
is initialized */ |
