24 |
|
SimInfo *entry_plug; // all the info we'll ever need |
25 |
|
int c_natoms; /* the number of atoms */ |
26 |
|
Atom **c_atoms; /* array of atom pointers */ |
27 |
< |
SRI **c_sr_interactions; /* array of SRI pointers */ |
28 |
< |
int c_n_SRI; /* the number of short range interactions */ |
27 |
> |
Molecule* molecules; |
28 |
> |
int nMols; |
29 |
|
|
30 |
|
int c_is_constrained; /*boolean to know whether the systems contains |
31 |
|
constraints. */ |
56 |
|
SimInfo* entry_plug; |
57 |
|
ForceFields* myFF; |
58 |
|
|
59 |
+ |
Molecule* molecules; |
60 |
+ |
int nMols; |
61 |
+ |
|
62 |
|
int is_constrained; /*boolean to know whether the systems contains |
63 |
|
constraints. */ |
64 |
|
int n_constrained; /*counter for number of constraints */ |