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/** @file StaticPropsCmd.h |
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* @brief The header file for the command line option parser |
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* generated by GNU Gengetopt version 2.22.4 |
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* http://www.gnu.org/software/gengetopt. |
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* DO NOT modify this file, since it can be overwritten |
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* @author GNU Gengetopt by Lorenzo Bettini */ |
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|
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#ifndef STATICPROPSCMD_H |
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#define STATICPROPSCMD_H |
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|
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/* If we use autoconf. */ |
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#ifdef HAVE_CONFIG_H |
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#include "config.h" |
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#endif |
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|
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#include <stdio.h> /* for FILE */ |
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|
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#ifdef __cplusplus |
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extern "C" { |
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#endif /* __cplusplus */ |
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|
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#ifndef CMDLINE_PARSER_PACKAGE |
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/** @brief the program name (used for printing errors) */ |
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#define CMDLINE_PARSER_PACKAGE "StaticProps" |
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#endif |
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|
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#ifndef CMDLINE_PARSER_PACKAGE_NAME |
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/** @brief the complete program name (used for help and version) */ |
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#define CMDLINE_PARSER_PACKAGE_NAME "StaticProps" |
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#endif |
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|
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#ifndef CMDLINE_PARSER_VERSION |
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/** @brief the program version */ |
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#define CMDLINE_PARSER_VERSION "1.00" |
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#endif |
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|
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/** @brief Where the command line options are stored */ |
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struct gengetopt_args_info |
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{ |
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const char *help_help; /**< @brief Print help and exit help description. */ |
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const char *version_help; /**< @brief Print version and exit help description. */ |
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char * input_arg; /**< @brief input dump file. */ |
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char * input_orig; /**< @brief input dump file original value given at command line. */ |
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const char *input_help; /**< @brief input dump file help description. */ |
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char * output_arg; /**< @brief output file name. */ |
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char * output_orig; /**< @brief output file name original value given at command line. */ |
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const char *output_help; /**< @brief output file name help description. */ |
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int step_arg; /**< @brief process every n frame (default='1'). */ |
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char * step_orig; /**< @brief process every n frame original value given at command line. */ |
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const char *step_help; /**< @brief process every n frame help description. */ |
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int nbins_arg; /**< @brief number of bins (general purpose) (default='100'). */ |
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char * nbins_orig; /**< @brief number of bins (general purpose) original value given at command line. */ |
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const char *nbins_help; /**< @brief number of bins (general purpose) help description. */ |
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int nbins_x_arg; /**< @brief number of bins in x axis (default='100'). */ |
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char * nbins_x_orig; /**< @brief number of bins in x axis original value given at command line. */ |
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const char *nbins_x_help; /**< @brief number of bins in x axis help description. */ |
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int nbins_y_arg; /**< @brief number of bins in y axis (default='100'). */ |
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char * nbins_y_orig; /**< @brief number of bins in y axis original value given at command line. */ |
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const char *nbins_y_help; /**< @brief number of bins in y axis help description. */ |
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int nbins_z_arg; /**< @brief number of bins in z axis (default='100'). */ |
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char * nbins_z_orig; /**< @brief number of bins in z axis original value given at command line. */ |
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const char *nbins_z_help; /**< @brief number of bins in z axis help description. */ |
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int nanglebins_arg; /**< @brief number of bins for cos(angle) (default='50'). */ |
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char * nanglebins_orig; /**< @brief number of bins for cos(angle) original value given at command line. */ |
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const char *nanglebins_help; /**< @brief number of bins for cos(angle) help description. */ |
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double rcut_arg; /**< @brief cutoff radius (rcut). */ |
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char * rcut_orig; /**< @brief cutoff radius (rcut) original value given at command line. */ |
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const char *rcut_help; /**< @brief cutoff radius (rcut) help description. */ |
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double dz_arg; /**< @brief slab width (dz). */ |
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char * dz_orig; /**< @brief slab width (dz) original value given at command line. */ |
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const char *dz_help; /**< @brief slab width (dz) help description. */ |
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double length_arg; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame). */ |
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char * length_orig; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */ |
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const char *length_help; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) help description. */ |
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double zlength_arg; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame). */ |
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char * zlength_orig; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */ |
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const char *zlength_help; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) help description. */ |
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double zoffset_arg; /**< @brief Where to set the zero for the slab_density calculation (default='0'). */ |
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char * zoffset_orig; /**< @brief Where to set the zero for the slab_density calculation original value given at command line. */ |
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const char *zoffset_help; /**< @brief Where to set the zero for the slab_density calculation help description. */ |
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char * sele1_arg; /**< @brief select the first stuntdouble set. */ |
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char * sele1_orig; /**< @brief select the first stuntdouble set original value given at command line. */ |
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const char *sele1_help; /**< @brief select the first stuntdouble set help description. */ |
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char * sele2_arg; /**< @brief select the second stuntdouble set. */ |
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char * sele2_orig; /**< @brief select the second stuntdouble set original value given at command line. */ |
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const char *sele2_help; /**< @brief select the second stuntdouble set help description. */ |
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char * sele3_arg; /**< @brief select the third stuntdouble set. */ |
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char * sele3_orig; /**< @brief select the third stuntdouble set original value given at command line. */ |
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const char *sele3_help; /**< @brief select the third stuntdouble set help description. */ |
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char * refsele_arg; /**< @brief select reference (use and only use with --gxyz). */ |
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char * refsele_orig; /**< @brief select reference (use and only use with --gxyz) original value given at command line. */ |
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const char *refsele_help; /**< @brief select reference (use and only use with --gxyz) help description. */ |
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char * comsele_arg; /**< @brief select stunt doubles for center-of-mass reference point. */ |
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char * comsele_orig; /**< @brief select stunt doubles for center-of-mass reference point original value given at command line. */ |
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const char *comsele_help; /**< @brief select stunt doubles for center-of-mass reference point help description. */ |
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int seleoffset_arg; /**< @brief global index offset for a second object (used to define a vector between sites in molecule). */ |
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char * seleoffset_orig; /**< @brief global index offset for a second object (used to define a vector between sites in molecule) original value given at command line. */ |
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const char *seleoffset_help; /**< @brief global index offset for a second object (used to define a vector between sites in molecule) help description. */ |
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int seleoffset2_arg; /**< @brief global index offset for a third object (used to define a vector between sites in molecule). */ |
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char * seleoffset2_orig; /**< @brief global index offset for a third object (used to define a vector between sites in molecule) original value given at command line. */ |
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const char *seleoffset2_help; /**< @brief global index offset for a third object (used to define a vector between sites in molecule) help description. */ |
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char * molname_arg; /**< @brief molecule name. */ |
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char * molname_orig; /**< @brief molecule name original value given at command line. */ |
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const char *molname_help; /**< @brief molecule name help description. */ |
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int begin_arg; /**< @brief begin internal index. */ |
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char * begin_orig; /**< @brief begin internal index original value given at command line. */ |
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const char *begin_help; /**< @brief begin internal index help description. */ |
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int end_arg; /**< @brief end internal index. */ |
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char * end_orig; /**< @brief end internal index original value given at command line. */ |
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const char *end_help; /**< @brief end internal index help description. */ |
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double radius_arg; /**< @brief nanoparticle radius. */ |
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char * radius_orig; /**< @brief nanoparticle radius original value given at command line. */ |
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const char *radius_help; /**< @brief nanoparticle radius help description. */ |
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double voxelSize_arg; /**< @brief voxel size (angstroms). */ |
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char * voxelSize_orig; /**< @brief voxel size (angstroms) original value given at command line. */ |
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const char *voxelSize_help; /**< @brief voxel size (angstroms) help description. */ |
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double gaussWidth_arg; /**< @brief Gaussian width (angstroms). */ |
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char * gaussWidth_orig; /**< @brief Gaussian width (angstroms) original value given at command line. */ |
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const char *gaussWidth_help; /**< @brief Gaussian width (angstroms) help description. */ |
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const char *bo_help; /**< @brief bond order parameter (--rcut must be specified) help description. */ |
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const char *ior_help; /**< @brief icosahedral bond order parameter as a function of radius (--rcut must be specified) help description. */ |
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const char *for_help; /**< @brief FCC bond order parameter as a function of radius (--rcut must be specified) help description. */ |
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const char *bad_help; /**< @brief N(theta) bond angle density within (--rcut must be specified) help description. */ |
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const char *count_help; /**< @brief count of molecules matching selection criteria (and associated statistics) help description. */ |
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const char *gofr_help; /**< @brief g(r) help description. */ |
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const char *gofz_help; /**< @brief g(z) help description. */ |
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const char *r_theta_help; /**< @brief g(r, cos(theta)) help description. */ |
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const char *r_omega_help; /**< @brief g(r, cos(omega)) help description. */ |
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const char *r_z_help; /**< @brief g(r, z) help description. */ |
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const char *theta_omega_help; /**< @brief g(cos(theta), cos(omega)) help description. */ |
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const char *gxyz_help; /**< @brief g(x, y, z) help description. */ |
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const char *twodgofr_help; /**< @brief 2D g(r) (Slab width --dz must be specified) help description. */ |
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const char *p2_help; /**< @brief p2 order parameter (--sele1 must be specified, --sele2 is optional) help description. */ |
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const char *rp2_help; /**< @brief rp2 order parameter (--sele1 and --sele2 must be specified) help description. */ |
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const char *scd_help; /**< @brief scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified) help description. */ |
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const char *density_help; /**< @brief density plot help description. */ |
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const char *slab_density_help; /**< @brief slab density help description. */ |
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const char *p_angle_help; /**< @brief p(cos(theta)) (--sele1 must be specified, --sele2 is optional) help description. */ |
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const char *hxy_help; /**< @brief hxy help description. */ |
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const char *rho_r_help; /**< @brief rho of R help description. */ |
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const char *angle_r_help; /**< @brief angle of R help description. */ |
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const char *hullvol_help; /**< @brief hull volume of nanoparticle help description. */ |
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const char *rodlength_help; /**< @brief length of nanorod help description. */ |
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const char *tet_param_help; /**< @brief tetrahedrality order parameter (Qk) help description. */ |
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const char *tet_param_z_help; /**< @brief spatially-resolved tetrahedrality order parameter Qk(z) help description. */ |
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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. */ |
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const char *rnemdz_help; /**< @brief slab-resolved RNEMD statistics (temperature, density, velocity) help description. */ |
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const char *rnemdr_help; /**< @brief shell-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ |
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const char *rnemdrt_help; /**< @brief shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ |
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const char *nitrile_help; /**< @brief electrostatic potential to frequency map based on the Cho nitrile fits help description. */ |
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const char *multipole_help; /**< @brief average multipole moments contained within cutoff spheres as a function of radius help description. */ |
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|
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unsigned int help_given ; /**< @brief Whether help was given. */ |
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unsigned int version_given ; /**< @brief Whether version was given. */ |
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unsigned int input_given ; /**< @brief Whether input was given. */ |
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unsigned int output_given ; /**< @brief Whether output was given. */ |
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unsigned int step_given ; /**< @brief Whether step was given. */ |
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unsigned int nbins_given ; /**< @brief Whether nbins was given. */ |
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unsigned int nbins_x_given ; /**< @brief Whether nbins_x was given. */ |
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unsigned int nbins_y_given ; /**< @brief Whether nbins_y was given. */ |
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unsigned int nbins_z_given ; /**< @brief Whether nbins_z was given. */ |
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unsigned int nanglebins_given ; /**< @brief Whether nanglebins was given. */ |
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unsigned int rcut_given ; /**< @brief Whether rcut was given. */ |
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unsigned int dz_given ; /**< @brief Whether dz was given. */ |
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unsigned int length_given ; /**< @brief Whether length was given. */ |
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unsigned int zlength_given ; /**< @brief Whether zlength was given. */ |
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unsigned int zoffset_given ; /**< @brief Whether zoffset was given. */ |
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unsigned int sele1_given ; /**< @brief Whether sele1 was given. */ |
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unsigned int sele2_given ; /**< @brief Whether sele2 was given. */ |
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unsigned int sele3_given ; /**< @brief Whether sele3 was given. */ |
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unsigned int refsele_given ; /**< @brief Whether refsele was given. */ |
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unsigned int comsele_given ; /**< @brief Whether comsele was given. */ |
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unsigned int seleoffset_given ; /**< @brief Whether seleoffset was given. */ |
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unsigned int seleoffset2_given ; /**< @brief Whether seleoffset2 was given. */ |
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unsigned int molname_given ; /**< @brief Whether molname was given. */ |
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unsigned int begin_given ; /**< @brief Whether begin was given. */ |
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unsigned int end_given ; /**< @brief Whether end was given. */ |
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unsigned int radius_given ; /**< @brief Whether radius was given. */ |
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unsigned int voxelSize_given ; /**< @brief Whether voxelSize was given. */ |
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unsigned int gaussWidth_given ; /**< @brief Whether gaussWidth was given. */ |
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unsigned int bo_given ; /**< @brief Whether bo was given. */ |
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unsigned int ior_given ; /**< @brief Whether ior was given. */ |
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unsigned int for_given ; /**< @brief Whether for was given. */ |
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unsigned int bad_given ; /**< @brief Whether bad was given. */ |
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unsigned int count_given ; /**< @brief Whether count was given. */ |
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unsigned int gofr_given ; /**< @brief Whether gofr was given. */ |
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unsigned int gofz_given ; /**< @brief Whether gofz was given. */ |
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unsigned int r_theta_given ; /**< @brief Whether r_theta was given. */ |
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unsigned int r_omega_given ; /**< @brief Whether r_omega was given. */ |
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unsigned int r_z_given ; /**< @brief Whether r_z was given. */ |
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unsigned int theta_omega_given ; /**< @brief Whether theta_omega was given. */ |
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unsigned int gxyz_given ; /**< @brief Whether gxyz was given. */ |
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unsigned int twodgofr_given ; /**< @brief Whether twodgofr was given. */ |
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unsigned int p2_given ; /**< @brief Whether p2 was given. */ |
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unsigned int rp2_given ; /**< @brief Whether rp2 was given. */ |
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unsigned int scd_given ; /**< @brief Whether scd was given. */ |
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unsigned int density_given ; /**< @brief Whether density was given. */ |
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unsigned int slab_density_given ; /**< @brief Whether slab_density was given. */ |
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unsigned int p_angle_given ; /**< @brief Whether p_angle was given. */ |
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unsigned int hxy_given ; /**< @brief Whether hxy was given. */ |
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unsigned int rho_r_given ; /**< @brief Whether rho_r was given. */ |
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unsigned int angle_r_given ; /**< @brief Whether angle_r was given. */ |
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unsigned int hullvol_given ; /**< @brief Whether hullvol was given. */ |
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unsigned int rodlength_given ; /**< @brief Whether rodlength was given. */ |
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unsigned int tet_param_given ; /**< @brief Whether tet_param was given. */ |
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unsigned int tet_param_z_given ; /**< @brief Whether tet_param_z was given. */ |
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unsigned int tet_param_xyz_given ; /**< @brief Whether tet_param_xyz was given. */ |
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unsigned int rnemdz_given ; /**< @brief Whether rnemdz was given. */ |
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unsigned int rnemdr_given ; /**< @brief Whether rnemdr was given. */ |
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unsigned int rnemdrt_given ; /**< @brief Whether rnemdrt was given. */ |
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unsigned int nitrile_given ; /**< @brief Whether nitrile was given. */ |
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unsigned int multipole_given ; /**< @brief Whether multipole was given. */ |
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|
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char **inputs ; /**< @brief unamed options (options without names) */ |
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unsigned inputs_num ; /**< @brief unamed options number */ |
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int staticProps_group_counter; /**< @brief Counter for group staticProps */ |
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} ; |
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|
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/** @brief The additional parameters to pass to parser functions */ |
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struct cmdline_parser_params |
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{ |
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int override; /**< @brief whether to override possibly already present options (default 0) */ |
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int initialize; /**< @brief whether to initialize the option structure gengetopt_args_info (default 1) */ |
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int check_required; /**< @brief whether to check that all required options were provided (default 1) */ |
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int check_ambiguity; /**< @brief whether to check for options already specified in the option structure gengetopt_args_info (default 0) */ |
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int print_errors; /**< @brief whether getopt_long should print an error message for a bad option (default 1) */ |
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} ; |
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|
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/** @brief the purpose string of the program */ |
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extern const char *gengetopt_args_info_purpose; |
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/** @brief the usage string of the program */ |
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extern const char *gengetopt_args_info_usage; |
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/** @brief all the lines making the help output */ |
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extern const char *gengetopt_args_info_help[]; |
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|
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/** |
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* The command line parser |
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* @param argc the number of command line options |
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* @param argv the command line options |
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* @param args_info the structure where option information will be stored |
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* @return 0 if everything went fine, NON 0 if an error took place |
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*/ |
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int cmdline_parser (int argc, char **argv, |
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struct gengetopt_args_info *args_info); |
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|
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/** |
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* The command line parser (version with additional parameters - deprecated) |
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* @param argc the number of command line options |
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* @param argv the command line options |
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* @param args_info the structure where option information will be stored |
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* @param override whether to override possibly already present options |
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* @param initialize whether to initialize the option structure my_args_info |
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* @param check_required whether to check that all required options were provided |
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* @return 0 if everything went fine, NON 0 if an error took place |
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* @deprecated use cmdline_parser_ext() instead |
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*/ |
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int cmdline_parser2 (int argc, char **argv, |
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struct gengetopt_args_info *args_info, |
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int override, int initialize, int check_required); |
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|
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/** |
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* The command line parser (version with additional parameters) |
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* @param argc the number of command line options |
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* @param argv the command line options |
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* @param args_info the structure where option information will be stored |
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* @param params additional parameters for the parser |
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* @return 0 if everything went fine, NON 0 if an error took place |
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*/ |
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int cmdline_parser_ext (int argc, char **argv, |
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struct gengetopt_args_info *args_info, |
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struct cmdline_parser_params *params); |
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|
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/** |
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* Save the contents of the option struct into an already open FILE stream. |
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* @param outfile the stream where to dump options |
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* @param args_info the option struct to dump |
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* @return 0 if everything went fine, NON 0 if an error took place |
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*/ |
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int cmdline_parser_dump(FILE *outfile, |
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struct gengetopt_args_info *args_info); |
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|
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/** |
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* Save the contents of the option struct into a (text) file. |
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* This file can be read by the config file parser (if generated by gengetopt) |
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* @param filename the file where to save |
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* @param args_info the option struct to save |
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* @return 0 if everything went fine, NON 0 if an error took place |
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*/ |
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int cmdline_parser_file_save(const char *filename, |
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struct gengetopt_args_info *args_info); |
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|
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/** |
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* Print the help |
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*/ |
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void cmdline_parser_print_help(void); |
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/** |
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* Print the version |
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*/ |
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void cmdline_parser_print_version(void); |
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|
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/** |
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* Initializes all the fields a cmdline_parser_params structure |
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* to their default values |
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* @param params the structure to initialize |
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*/ |
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void cmdline_parser_params_init(struct cmdline_parser_params *params); |
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|
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/** |
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* Allocates dynamically a cmdline_parser_params structure and initializes |
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* all its fields to their default values |
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* @return the created and initialized cmdline_parser_params structure |
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*/ |
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struct cmdline_parser_params *cmdline_parser_params_create(void); |
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|
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/** |
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* Initializes the passed gengetopt_args_info structure's fields |
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* (also set default values for options that have a default) |
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* @param args_info the structure to initialize |
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*/ |
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void cmdline_parser_init (struct gengetopt_args_info *args_info); |
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/** |
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* Deallocates the string fields of the gengetopt_args_info structure |
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* (but does not deallocate the structure itself) |
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* @param args_info the structure to deallocate |
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*/ |
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void cmdline_parser_free (struct gengetopt_args_info *args_info); |
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|
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/** |
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* Checks that all the required options were specified |
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* @param args_info the structure to check |
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* @param prog_name the name of the program that will be used to print |
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* possible errors |
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* @return |
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*/ |
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int cmdline_parser_required (struct gengetopt_args_info *args_info, |
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const char *prog_name); |
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|
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|
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#ifdef __cplusplus |
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} |
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#endif /* __cplusplus */ |
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#endif /* STATICPROPSCMD_H */ |
