| 27 |
|
char * input_arg; /* input dump file. */ |
| 28 |
|
char * output_arg; /* output file name. */ |
| 29 |
|
int step_arg; /* process every n frame (default='1'). */ |
| 30 |
< |
int nrbins_arg; /* number of bins for distance (default='50'). */ |
| 30 |
> |
int nrbins_arg; /* number of bins for distance (default='100'). */ |
| 31 |
|
int nanglebins_arg; /* number of bins for cos(angle) (default='50'). */ |
| 32 |
< |
double length_arg; /* maximum length (Defaults to cutoff radius). */ |
| 33 |
< |
char * sele1_arg; /* select first stuntdouble set. */ |
| 34 |
< |
char * sele2_arg; /* select second stuntdouble set. */ |
| 32 |
> |
double length_arg; /* maximum length (Defaults to 1/2 smallest length of first frame). */ |
| 33 |
> |
char * sele1_arg; /* select the first stuntdouble set. */ |
| 34 |
> |
char * sele2_arg; /* select the second stuntdouble set. */ |
| 35 |
> |
char * sele3_arg; /* select the third stuntdouble set. */ |
| 36 |
> |
char * refsele_arg; /* select reference (use and only use with --gxyz). */ |
| 37 |
> |
char * molname_arg; /* molecule name. */ |
| 38 |
> |
int begin_arg; /* begin interanl index. */ |
| 39 |
> |
int end_arg; /* end internal index. */ |
| 40 |
|
|
| 41 |
|
int help_given ; /* Whether help was given. */ |
| 42 |
|
int version_given ; /* Whether version was given. */ |
| 48 |
|
int length_given ; /* Whether length was given. */ |
| 49 |
|
int sele1_given ; /* Whether sele1 was given. */ |
| 50 |
|
int sele2_given ; /* Whether sele2 was given. */ |
| 51 |
+ |
int sele3_given ; /* Whether sele3 was given. */ |
| 52 |
+ |
int refsele_given ; /* Whether refsele was given. */ |
| 53 |
+ |
int molname_given ; /* Whether molname was given. */ |
| 54 |
+ |
int begin_given ; /* Whether begin was given. */ |
| 55 |
+ |
int end_given ; /* Whether end was given. */ |
| 56 |
|
int gofr_given ; /* Whether gofr was given. */ |
| 57 |
|
int r_theta_given ; /* Whether r_theta was given. */ |
| 58 |
|
int r_omega_given ; /* Whether r_omega was given. */ |
| 59 |
|
int theta_omega_given ; /* Whether theta_omega was given. */ |
| 60 |
< |
int xyz_given ; /* Whether xyz was given. */ |
| 60 |
> |
int gxyz_given ; /* Whether gxyz was given. */ |
| 61 |
> |
int p2_given ; /* Whether p2 was given. */ |
| 62 |
> |
int scd_given ; /* Whether scd was given. */ |
| 63 |
|
|
| 64 |
|
} ; |
| 65 |
|
|
