| 61 |
|
double rcut_arg; /**< @brief cutoff radius (rcut). */ |
| 62 |
|
char * rcut_orig; /**< @brief cutoff radius (rcut) original value given at command line. */ |
| 63 |
|
const char *rcut_help; /**< @brief cutoff radius (rcut) help description. */ |
| 64 |
+ |
double dz_arg; /**< @brief slab width (dz). */ |
| 65 |
+ |
char * dz_orig; /**< @brief slab width (dz) original value given at command line. */ |
| 66 |
+ |
const char *dz_help; /**< @brief slab width (dz) help description. */ |
| 67 |
|
double length_arg; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame). */ |
| 68 |
|
char * length_orig; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */ |
| 69 |
|
const char *length_help; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) help description. */ |
| 103 |
|
const char *bo_help; /**< @brief bond order parameter (--rcut must be specified) help description. */ |
| 104 |
|
const char *bor_help; /**< @brief bond order parameter as a function of radius (--rcut must be specified) help description. */ |
| 105 |
|
const char *bad_help; /**< @brief N(theta) bond angle density within (--rcut must be specified) help description. */ |
| 106 |
+ |
const char *count_help; /**< @brief count of molecules matching selection criteria (and associated statistics) help description. */ |
| 107 |
|
const char *gofr_help; /**< @brief g(r) help description. */ |
| 108 |
|
const char *gofz_help; /**< @brief g(z) help description. */ |
| 109 |
|
const char *r_theta_help; /**< @brief g(r, cos(theta)) help description. */ |
| 111 |
|
const char *r_z_help; /**< @brief g(r, z) help description. */ |
| 112 |
|
const char *theta_omega_help; /**< @brief g(cos(theta), cos(omega)) help description. */ |
| 113 |
|
const char *gxyz_help; /**< @brief g(x, y, z) help description. */ |
| 114 |
+ |
const char *twodgofr_help; /**< @brief 2D g(r) (Slab width --dz must be specified) help description. */ |
| 115 |
|
const char *p2_help; /**< @brief p2 order parameter (--sele1 and --sele2 must be specified) help description. */ |
| 116 |
|
const char *rp2_help; /**< @brief rp2 order parameter (--sele1 and --sele2 must be specified) help description. */ |
| 117 |
|
const char *scd_help; /**< @brief scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified) help description. */ |
| 120 |
|
const char *p_angle_help; /**< @brief p(cos(theta)) help description. */ |
| 121 |
|
const char *hxy_help; /**< @brief hxy help description. */ |
| 122 |
|
const char *rho_r_help; /**< @brief rho of R help description. */ |
| 123 |
+ |
const char *angle_r_help; /**< @brief angle of R help description. */ |
| 124 |
|
const char *hullvol_help; /**< @brief hull volume of nanoparticle help description. */ |
| 125 |
+ |
const char *tet_param_help; /**< @brief tetrahedrality order parameter help description. */ |
| 126 |
|
|
| 127 |
|
unsigned int help_given ; /**< @brief Whether help was given. */ |
| 128 |
|
unsigned int version_given ; /**< @brief Whether version was given. */ |
| 135 |
|
unsigned int nbins_z_given ; /**< @brief Whether nbins_z was given. */ |
| 136 |
|
unsigned int nanglebins_given ; /**< @brief Whether nanglebins was given. */ |
| 137 |
|
unsigned int rcut_given ; /**< @brief Whether rcut was given. */ |
| 138 |
+ |
unsigned int dz_given ; /**< @brief Whether dz was given. */ |
| 139 |
|
unsigned int length_given ; /**< @brief Whether length was given. */ |
| 140 |
|
unsigned int zlength_given ; /**< @brief Whether zlength was given. */ |
| 141 |
|
unsigned int zoffset_given ; /**< @brief Whether zoffset was given. */ |
| 151 |
|
unsigned int bo_given ; /**< @brief Whether bo was given. */ |
| 152 |
|
unsigned int bor_given ; /**< @brief Whether bor was given. */ |
| 153 |
|
unsigned int bad_given ; /**< @brief Whether bad was given. */ |
| 154 |
+ |
unsigned int count_given ; /**< @brief Whether count was given. */ |
| 155 |
|
unsigned int gofr_given ; /**< @brief Whether gofr was given. */ |
| 156 |
|
unsigned int gofz_given ; /**< @brief Whether gofz was given. */ |
| 157 |
|
unsigned int r_theta_given ; /**< @brief Whether r_theta was given. */ |
| 159 |
|
unsigned int r_z_given ; /**< @brief Whether r_z was given. */ |
| 160 |
|
unsigned int theta_omega_given ; /**< @brief Whether theta_omega was given. */ |
| 161 |
|
unsigned int gxyz_given ; /**< @brief Whether gxyz was given. */ |
| 162 |
+ |
unsigned int twodgofr_given ; /**< @brief Whether twodgofr was given. */ |
| 163 |
|
unsigned int p2_given ; /**< @brief Whether p2 was given. */ |
| 164 |
|
unsigned int rp2_given ; /**< @brief Whether rp2 was given. */ |
| 165 |
|
unsigned int scd_given ; /**< @brief Whether scd was given. */ |
| 168 |
|
unsigned int p_angle_given ; /**< @brief Whether p_angle was given. */ |
| 169 |
|
unsigned int hxy_given ; /**< @brief Whether hxy was given. */ |
| 170 |
|
unsigned int rho_r_given ; /**< @brief Whether rho_r was given. */ |
| 171 |
+ |
unsigned int angle_r_given ; /**< @brief Whether angle_r was given. */ |
| 172 |
|
unsigned int hullvol_given ; /**< @brief Whether hullvol was given. */ |
| 173 |
+ |
unsigned int tet_param_given ; /**< @brief Whether tet_param was given. */ |
| 174 |
|
|
| 175 |
+ |
char **inputs ; /**< @brief unamed options (options without names) */ |
| 176 |
+ |
unsigned inputs_num ; /**< @brief unamed options number */ |
| 177 |
|
int staticProps_group_counter; /**< @brief Counter for group staticProps */ |
| 178 |
|
} ; |
| 179 |
|
|
