6 |
|
#include "ForceFields.hpp" |
7 |
|
#include "SimInfo.hpp" |
8 |
|
#include "ReadWrite.hpp" |
9 |
+ |
#include "AllIntegrator.hpp" |
10 |
|
|
11 |
|
// this routine is defined in BASS_interface.cpp |
12 |
|
extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
18 |
|
~SimSetup(); |
19 |
|
|
20 |
|
void setSimInfo( SimInfo* the_info ) { info = the_info; } |
21 |
+ |
void setSimInfo( SimInfo* the_info, int theNinfo ); |
22 |
|
void parseFile( char* fileName ); |
23 |
|
void createSim( void ); |
24 |
|
|
63 |
|
char* inFileName; |
64 |
|
|
65 |
|
SimInfo* info; |
66 |
+ |
int isInfoArray; |
67 |
+ |
int nInfo; |
68 |
|
|
69 |
|
int n_components; |
70 |
|
int globalAtomIndex; |
99 |
|
int* globalIndex; |
100 |
|
#endif //is_mpi |
101 |
|
|
102 |
+ |
void setupZConstraint(void); |
103 |
+ |
|
104 |
|
}; |
105 |
|
#endif |