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 ); |
17 |
|
SimSetup(); |
18 |
|
~SimSetup(); |
19 |
|
|
20 |
< |
void setSimInfo( SimInfo* the_simnfo ) { simnfo = the_simnfo; } |
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 |
|
|
34 |
|
void finalInfoCheck( void ); |
35 |
|
void initSystemCoords( void ); |
36 |
|
void makeOutNames(void); |
37 |
+ |
void makeIntegrator(void); |
38 |
+ |
void initFortran(void); |
39 |
|
|
40 |
|
void createFF( void ); |
41 |
|
void compList( void ); |
63 |
|
char* inFileName; |
64 |
|
|
65 |
|
SimInfo* info; |
66 |
+ |
int isInfoArray; |
67 |
+ |
int nInfo; |
68 |
|
|
69 |
|
int n_components; |
70 |
+ |
int globalAtomIndex; |
71 |
|
|
72 |
|
char force_field[100]; |
73 |
|
char ensemble[100]; |
82 |
|
int tot_torsions; |
83 |
|
int tot_SRI; |
84 |
|
|
78 |
– |
Atom** the_atoms; |
79 |
– |
SRI** the_sris; |
80 |
– |
Exclude** the_excludes; |
81 |
– |
Molecule* the_molecules; |
85 |
|
ForceFields* the_ff; |
86 |
|
|
87 |
|
// needed by makeElement |
95 |
|
int* globalIndex; |
96 |
|
#endif //is_mpi |
97 |
|
|
98 |
+ |
void setupZConstraint(void); |
99 |
+ |
|
100 |
|
}; |
101 |
|
#endif |