| 26 |
|
{ |
| 27 |
|
char * input_arg; /* input file name. */ |
| 28 |
|
int bandwidth_arg; /* The step detail for the potential grids - typically a power of 2 (default='8'). */ |
| 29 |
+ |
double tolerance_arg; /* The tolerance for recognition of spherical harmonic terms (default='0.01'). */ |
| 30 |
|
|
| 31 |
|
int help_given ; /* Whether help was given. */ |
| 32 |
|
int version_given ; /* Whether version was given. */ |
| 33 |
|
int input_given ; /* Whether input was given. */ |
| 34 |
|
int bandwidth_given ; /* Whether bandwidth was given. */ |
| 35 |
+ |
int tolerance_given ; /* Whether tolerance was given. */ |
| 36 |
|
int charmm_given ; /* Whether charmm was given. */ |
| 37 |
|
int amber_given ; /* Whether amber was given. */ |
| 38 |
|
int lj_given ; /* Whether lj was given. */ |
