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 1/2 smallest length of first frame). */ |
33 |
< |
char * sele1_arg; /* select first stuntdouble set. */ |
34 |
< |
char * sele2_arg; /* select second stuntdouble set. */ |
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 gxyz_given ; /* Whether gxyz was given. */ |
61 |
|
int p2_given ; /* Whether p2 was given. */ |
62 |
+ |
int scd_given ; /* Whether scd was given. */ |
63 |
+ |
int density_given ; /* Whether density was given. */ |
64 |
+ |
int slab_density_given ; /* Whether slab_density was given. */ |
65 |
|
|
66 |
|
} ; |
67 |
|
|