| 66 |
|
double rcut_arg; /**< @brief cutoff radius (rcut). */ |
| 67 |
|
char * rcut_orig; /**< @brief cutoff radius (rcut) original value given at command line. */ |
| 68 |
|
const char *rcut_help; /**< @brief cutoff radius (rcut) help description. */ |
| 69 |
+ |
double thetacut_arg; /**< @brief cutoff angle (thetacut). */ |
| 70 |
+ |
char * thetacut_orig; /**< @brief cutoff angle (thetacut) original value given at command line. */ |
| 71 |
+ |
const char *thetacut_help; /**< @brief cutoff angle (thetacut) help description. */ |
| 72 |
|
double dz_arg; /**< @brief slab width (dz). */ |
| 73 |
|
char * dz_orig; /**< @brief slab width (dz) original value given at command line. */ |
| 74 |
|
const char *dz_help; /**< @brief slab width (dz) help description. */ |
| 114 |
|
double radius_arg; /**< @brief nanoparticle radius. */ |
| 115 |
|
char * radius_orig; /**< @brief nanoparticle radius original value given at command line. */ |
| 116 |
|
const char *radius_help; /**< @brief nanoparticle radius help description. */ |
| 117 |
+ |
double voxelSize_arg; /**< @brief voxel size (angstroms). */ |
| 118 |
+ |
char * voxelSize_orig; /**< @brief voxel size (angstroms) original value given at command line. */ |
| 119 |
+ |
const char *voxelSize_help; /**< @brief voxel size (angstroms) help description. */ |
| 120 |
+ |
double gaussWidth_arg; /**< @brief Gaussian width (angstroms). */ |
| 121 |
+ |
char * gaussWidth_orig; /**< @brief Gaussian width (angstroms) original value given at command line. */ |
| 122 |
+ |
const char *gaussWidth_help; /**< @brief Gaussian width (angstroms) help description. */ |
| 123 |
|
const char *bo_help; /**< @brief bond order parameter (--rcut must be specified) help description. */ |
| 124 |
|
const char *ior_help; /**< @brief icosahedral bond order parameter as a function of radius (--rcut must be specified) help description. */ |
| 125 |
|
const char *for_help; /**< @brief FCC bond order parameter as a function of radius (--rcut must be specified) help description. */ |
| 146 |
|
const char *rodlength_help; /**< @brief length of nanorod help description. */ |
| 147 |
|
const char *tet_param_help; /**< @brief tetrahedrality order parameter (Qk) help description. */ |
| 148 |
|
const char *tet_param_z_help; /**< @brief spatially-resolved tetrahedrality order parameter Qk(z) help description. */ |
| 149 |
+ |
const char *tet_param_xyz_help; /**< @brief volume-resolved tetrahedrality order parameter Qk(x,y,z). (voxelSize, rcut, and gaussWidth must be specified) help description. */ |
| 150 |
|
const char *rnemdz_help; /**< @brief slab-resolved RNEMD statistics (temperature, density, velocity) help description. */ |
| 151 |
|
const char *rnemdr_help; /**< @brief shell-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ |
| 152 |
|
const char *rnemdrt_help; /**< @brief shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ |
| 153 |
< |
const char *uFreqMap_help; /**< @brief electrostatic potential to frequency map based on the Cho nitrile fits help description. */ |
| 153 |
> |
const char *nitrile_help; /**< @brief electrostatic potential to frequency map based on the Cho nitrile fits help description. */ |
| 154 |
> |
const char *multipole_help; /**< @brief average multipole moments contained within cutoff spheres as a function of radius help description. */ |
| 155 |
> |
const char *surfDiffusion_help; /**< @brief X, Y, and R (surface diffusion if Z exposed and bulk immobile) diffusion help description. */ |
| 156 |
> |
const char *hbond_help; /**< @brief Hydrogen Bonding statistics using geometric criteria (rcut and thetacut must be specified) help description. */ |
| 157 |
|
|
| 158 |
|
unsigned int help_given ; /**< @brief Whether help was given. */ |
| 159 |
|
unsigned int version_given ; /**< @brief Whether version was given. */ |
| 166 |
|
unsigned int nbins_z_given ; /**< @brief Whether nbins_z was given. */ |
| 167 |
|
unsigned int nanglebins_given ; /**< @brief Whether nanglebins was given. */ |
| 168 |
|
unsigned int rcut_given ; /**< @brief Whether rcut was given. */ |
| 169 |
+ |
unsigned int thetacut_given ; /**< @brief Whether thetacut was given. */ |
| 170 |
|
unsigned int dz_given ; /**< @brief Whether dz was given. */ |
| 171 |
|
unsigned int length_given ; /**< @brief Whether length was given. */ |
| 172 |
|
unsigned int zlength_given ; /**< @brief Whether zlength was given. */ |
| 182 |
|
unsigned int begin_given ; /**< @brief Whether begin was given. */ |
| 183 |
|
unsigned int end_given ; /**< @brief Whether end was given. */ |
| 184 |
|
unsigned int radius_given ; /**< @brief Whether radius was given. */ |
| 185 |
+ |
unsigned int voxelSize_given ; /**< @brief Whether voxelSize was given. */ |
| 186 |
+ |
unsigned int gaussWidth_given ; /**< @brief Whether gaussWidth was given. */ |
| 187 |
|
unsigned int bo_given ; /**< @brief Whether bo was given. */ |
| 188 |
|
unsigned int ior_given ; /**< @brief Whether ior was given. */ |
| 189 |
|
unsigned int for_given ; /**< @brief Whether for was given. */ |
| 210 |
|
unsigned int rodlength_given ; /**< @brief Whether rodlength was given. */ |
| 211 |
|
unsigned int tet_param_given ; /**< @brief Whether tet_param was given. */ |
| 212 |
|
unsigned int tet_param_z_given ; /**< @brief Whether tet_param_z was given. */ |
| 213 |
+ |
unsigned int tet_param_xyz_given ; /**< @brief Whether tet_param_xyz was given. */ |
| 214 |
|
unsigned int rnemdz_given ; /**< @brief Whether rnemdz was given. */ |
| 215 |
|
unsigned int rnemdr_given ; /**< @brief Whether rnemdr was given. */ |
| 216 |
|
unsigned int rnemdrt_given ; /**< @brief Whether rnemdrt was given. */ |
| 217 |
< |
unsigned int uFreqMap_given ; /**< @brief Whether uFreqMap was given. */ |
| 217 |
> |
unsigned int nitrile_given ; /**< @brief Whether nitrile was given. */ |
| 218 |
> |
unsigned int multipole_given ; /**< @brief Whether multipole was given. */ |
| 219 |
> |
unsigned int surfDiffusion_given ; /**< @brief Whether surfDiffusion was given. */ |
| 220 |
> |
unsigned int hbond_given ; /**< @brief Whether hbond was given. */ |
| 221 |
|
|
| 222 |
|
char **inputs ; /**< @brief unamed options (options without names) */ |
| 223 |
|
unsigned inputs_num ; /**< @brief unamed options number */ |
