19 |
|
|
20 |
|
void setSimInfo( SimInfo* the_info ) { info = the_info; } |
21 |
|
void setSimInfo( SimInfo* the_info, int theNinfo ); |
22 |
+ |
void suspendInit( void ) { initSuspend = true; } |
23 |
|
void parseFile( char* fileName ); |
24 |
|
void createSim( void ); |
25 |
|
|
37 |
|
void makeOutNames(void); |
38 |
|
void makeIntegrator(void); |
39 |
|
void initFortran(void); |
40 |
+ |
void makeMinimizer(void); |
41 |
|
|
42 |
|
void createFF( void ); |
43 |
|
void compList( void ); |
59 |
|
int ensembleCase; |
60 |
|
int ffCase; |
61 |
|
|
60 |
– |
|
62 |
|
MakeStamps* stamps; |
63 |
|
Globals* globals; |
64 |
|
char* inFileName; |
66 |
|
SimInfo* info; |
67 |
|
int isInfoArray; |
68 |
|
int nInfo; |
69 |
+ |
|
70 |
+ |
bool initSuspend; |
71 |
|
|
72 |
|
int n_components; |
73 |
|
int globalAtomIndex; |
98 |
|
int* globalIndex; |
99 |
|
#endif //is_mpi |
100 |
|
|
101 |
< |
void setupZConstraint(void); |
101 |
> |
void setupZConstraint(SimInfo& theInfo); //setup parameters for zconstraint method |
102 |
|
|
103 |
|
}; |
104 |
|
#endif |