27 |
|
void receiveParse(void); |
28 |
|
#endif |
29 |
|
|
30 |
< |
void makeMolecules( void ); |
30 |
> |
void gatherInfo( void ); |
31 |
> |
void sysObjectsCreation( void ); |
32 |
> |
void finalInfoCheck( void ); |
33 |
> |
void initSystemCoords( void ); |
34 |
> |
void makeOutNames(void); |
35 |
|
|
36 |
+ |
void createFF( void ); |
37 |
+ |
void compList( void ); |
38 |
+ |
void calcSysValues( void ); |
39 |
+ |
void makeSysArrays( void ); |
40 |
+ |
|
41 |
+ |
#ifdef IS_MPI |
42 |
+ |
void mpiMolDivide( void ); |
43 |
+ |
|
44 |
+ |
int* mol2proc; |
45 |
+ |
int* molCompType; |
46 |
+ |
|
47 |
+ |
#endif //is_mpi |
48 |
+ |
|
49 |
|
void initFromBass( void ); |
50 |
+ |
void makeMolecules( void ); |
51 |
|
void makeElement( double x, double y, double z ); |
52 |
|
|
53 |
+ |
int ensembleCase; |
54 |
+ |
int ffCase; |
55 |
+ |
|
56 |
+ |
|
57 |
|
MakeStamps* stamps; |
58 |
|
Globals* globals; |
59 |
|
char* inFileName; |
60 |
|
|
61 |
< |
SimInfo* simnfo; |
61 |
> |
SimInfo* info; |
62 |
|
|
63 |
|
int n_components; |
64 |
|
|