| 20 |
|
void parseFile( char* fileName ); |
| 21 |
|
void createSim( void ); |
| 22 |
|
|
| 23 |
– |
private: |
| 23 |
|
|
| 24 |
+ |
#ifdef IS_MPI |
| 25 |
+ |
void testMe(void); |
| 26 |
+ |
#endif |
| 27 |
+ |
|
| 28 |
+ |
|
| 29 |
+ |
private: |
| 30 |
+ |
|
| 31 |
+ |
#ifdef IS_MPI |
| 32 |
+ |
void receiveParse(void); |
| 33 |
+ |
#endif |
| 34 |
+ |
|
| 35 |
|
void makeAtoms( void ); |
| 26 |
– |
void makeMolecules( void ); |
| 36 |
|
void makeBonds( void ); |
| 37 |
|
void makeBends( void ); |
| 38 |
|
void makeTorsions( void ); |
| 43 |
|
MakeStamps* stamps; |
| 44 |
|
Globals* globals; |
| 45 |
|
char* inFileName; |
| 46 |
< |
|
| 46 |
> |
|
| 47 |
|
SimInfo* simnfo; |
| 48 |
< |
|
| 48 |
> |
|
| 49 |
|
int n_components; |
| 50 |
|
|
| 51 |
|
char force_field[100]; |
| 74 |
|
int current_comp_mol; |
| 75 |
|
int current_comp; |
| 76 |
|
int current_atom_ndx; |
| 77 |
+ |
|
| 78 |
+ |
#ifdef IS_MPI |
| 79 |
+ |
int* globalIndex; |
| 80 |
+ |
#endif //is_mpi |
| 81 |
+ |
|
| 82 |
|
}; |
| 83 |
|
#endif |