| 24 |
|
|
| 25 |
|
struct gengetopt_args_info |
| 26 |
|
{ |
| 27 |
– |
char * input_arg; /* input file name. */ |
| 27 |
|
int bandwidth_arg; /* The step detail for the potential grids - typically a power of 2 (default='8'). */ |
| 28 |
+ |
double tolerance_arg; /* The tolerance for recognition of spherical harmonic terms (default='0.01'). */ |
| 29 |
|
|
| 30 |
|
int help_given ; /* Whether help was given. */ |
| 31 |
|
int version_given ; /* Whether version was given. */ |
| 32 |
– |
int input_given ; /* Whether input was given. */ |
| 32 |
|
int bandwidth_given ; /* Whether bandwidth was given. */ |
| 33 |
+ |
int tolerance_given ; /* Whether tolerance was given. */ |
| 34 |
|
int charmm_given ; /* Whether charmm was given. */ |
| 35 |
|
int amber_given ; /* Whether amber was given. */ |
| 36 |
|
int lj_given ; /* Whether lj was given. */ |
| 37 |
|
int gaff_given ; /* Whether gaff was given. */ |
| 38 |
|
int opls_given ; /* Whether opls was given. */ |
| 39 |
|
|
| 40 |
+ |
char **inputs ; /* unamed options */ |
| 41 |
+ |
unsigned inputs_num ; /* unamed options number */ |
| 42 |
|
int ForceField_group_counter; /* counter for group ForceField */ |
| 43 |
|
} ; |
| 44 |
|
|
