| 16 |
|
SimSetup(); |
| 17 |
|
~SimSetup(); |
| 18 |
|
|
| 19 |
< |
void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; } |
| 19 |
> |
void setSimInfo( SimInfo* the_info ) { info = the_info; } |
| 20 |
|
void parseFile( char* fileName ); |
| 21 |
|
void createSim( void ); |
| 22 |
|
|
| 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 |
> |
void makeIntegrator(void); |
| 36 |
> |
void initFortran(void); |
| 37 |
|
|
| 38 |
+ |
void createFF( void ); |
| 39 |
+ |
void compList( void ); |
| 40 |
+ |
void calcSysValues( void ); |
| 41 |
+ |
void makeSysArrays( void ); |
| 42 |
+ |
|
| 43 |
+ |
#ifdef IS_MPI |
| 44 |
+ |
void mpiMolDivide( void ); |
| 45 |
+ |
|
| 46 |
+ |
int* mol2proc; |
| 47 |
+ |
int* molCompType; |
| 48 |
+ |
|
| 49 |
+ |
#endif //is_mpi |
| 50 |
+ |
|
| 51 |
|
void initFromBass( void ); |
| 52 |
+ |
void makeMolecules( void ); |
| 53 |
|
void makeElement( double x, double y, double z ); |
| 54 |
|
|
| 55 |
+ |
int ensembleCase; |
| 56 |
+ |
int ffCase; |
| 57 |
+ |
|
| 58 |
+ |
|
| 59 |
|
MakeStamps* stamps; |
| 60 |
|
Globals* globals; |
| 61 |
|
char* inFileName; |
| 62 |
|
|
| 63 |
< |
SimInfo* simnfo; |
| 63 |
> |
SimInfo* info; |
| 64 |
|
|
| 65 |
|
int n_components; |
| 66 |
+ |
int globalAtomIndex; |
| 67 |
|
|
| 68 |
|
char force_field[100]; |
| 69 |
|
char ensemble[100]; |
