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 |