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 |
|
|
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 ); |
63 |
|
SimInfo* info; |
64 |
|
|
65 |
|
int n_components; |
66 |
+ |
int globalAtomIndex; |
67 |
|
|
68 |
|
char force_field[100]; |
69 |
|
char ensemble[100]; |