40 |
|
char * nanglebins_orig; /* number of bins for cos(angle) original value given at command line. */ |
41 |
|
double length_arg; /* maximum length (Defaults to 1/2 smallest length of first frame). */ |
42 |
|
char * length_orig; /* maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */ |
43 |
+ |
int LegendreL_arg; /* Order of Legendre Polynomial (used for Bond Order calculations). */ |
44 |
+ |
char * LegendreL_orig; /* Order of Legendre Polynomial (used for Bond Order calculations) original value given at command line. */ |
45 |
+ |
double rcut_arg; /* cutoff radius (rcut). */ |
46 |
+ |
char * rcut_orig; /* cutoff radius (rcut) original value given at command line. */ |
47 |
|
double zoffset_arg; /* Where to set the zero for the slab_density calculation (default='0'). */ |
48 |
|
char * zoffset_orig; /* Where to set the zero for the slab_density calculation original value given at command line. */ |
49 |
|
char * sele1_arg; /* select the first stuntdouble set. */ |
56 |
|
char * refsele_orig; /* select reference (use and only use with --gxyz) original value given at command line. */ |
57 |
|
char * molname_arg; /* molecule name. */ |
58 |
|
char * molname_orig; /* molecule name original value given at command line. */ |
59 |
< |
int begin_arg; /* begin interanl index. */ |
60 |
< |
char * begin_orig; /* begin interanl index original value given at command line. */ |
59 |
> |
int begin_arg; /* begin internal index. */ |
60 |
> |
char * begin_orig; /* begin internal index original value given at command line. */ |
61 |
|
int end_arg; /* end internal index. */ |
62 |
|
char * end_orig; /* end internal index original value given at command line. */ |
63 |
|
|
71 |
|
int nbins_y_given ; /* Whether nbins_y was given. */ |
72 |
|
int nanglebins_given ; /* Whether nanglebins was given. */ |
73 |
|
int length_given ; /* Whether length was given. */ |
74 |
+ |
int LegendreL_given ; /* Whether LegendreL was given. */ |
75 |
+ |
int rcut_given ; /* Whether rcut was given. */ |
76 |
|
int zoffset_given ; /* Whether zoffset was given. */ |
77 |
|
int sele1_given ; /* Whether sele1 was given. */ |
78 |
|
int sele2_given ; /* Whether sele2 was given. */ |
81 |
|
int molname_given ; /* Whether molname was given. */ |
82 |
|
int begin_given ; /* Whether begin was given. */ |
83 |
|
int end_given ; /* Whether end was given. */ |
84 |
+ |
int bo_given ; /* Whether bo was given. */ |
85 |
|
int gofr_given ; /* Whether gofr was given. */ |
86 |
|
int r_theta_given ; /* Whether r_theta was given. */ |
87 |
|
int r_omega_given ; /* Whether r_omega was given. */ |
88 |
|
int theta_omega_given ; /* Whether theta_omega was given. */ |
89 |
|
int gxyz_given ; /* Whether gxyz was given. */ |
90 |
|
int p2_given ; /* Whether p2 was given. */ |
91 |
+ |
int rp2_given ; /* Whether rp2 was given. */ |
92 |
|
int scd_given ; /* Whether scd was given. */ |
93 |
|
int density_given ; /* Whether density was given. */ |
94 |
|
int slab_density_given ; /* Whether slab_density was given. */ |