--- trunk/src/applications/staticProps/StaticPropsCmd.h 2009/11/25 20:02:06 1390 +++ trunk/src/applications/staticProps/StaticPropsCmd.h 2014/08/13 20:42:43 2015 @@ -1,6 +1,6 @@ /** @file StaticPropsCmd.h * @brief The header file for the command line option parser - * generated by GNU Gengetopt version 2.22 + * generated by GNU Gengetopt version 2.22.4 * http://www.gnu.org/software/gengetopt. * DO NOT modify this file, since it can be overwritten * @author GNU Gengetopt by Lorenzo Bettini */ @@ -20,10 +20,15 @@ extern "C" { #endif /* __cplusplus */ #ifndef CMDLINE_PARSER_PACKAGE -/** @brief the program name */ +/** @brief the program name (used for printing errors) */ #define CMDLINE_PARSER_PACKAGE "StaticProps" #endif +#ifndef CMDLINE_PARSER_PACKAGE_NAME +/** @brief the complete program name (used for help and version) */ +#define CMDLINE_PARSER_PACKAGE_NAME "StaticProps" +#endif + #ifndef CMDLINE_PARSER_VERSION /** @brief the program version */ #define CMDLINE_PARSER_VERSION "1.00" @@ -52,15 +57,24 @@ struct gengetopt_args_info int nbins_y_arg; /**< @brief number of bins in y axis (default='100'). */ char * nbins_y_orig; /**< @brief number of bins in y axis original value given at command line. */ const char *nbins_y_help; /**< @brief number of bins in y axis help description. */ + int nbins_z_arg; /**< @brief number of bins in z axis (default='100'). */ + char * nbins_z_orig; /**< @brief number of bins in z axis original value given at command line. */ + const char *nbins_z_help; /**< @brief number of bins in z axis help description. */ int nanglebins_arg; /**< @brief number of bins for cos(angle) (default='50'). */ char * nanglebins_orig; /**< @brief number of bins for cos(angle) original value given at command line. */ const char *nanglebins_help; /**< @brief number of bins for cos(angle) help description. */ - double length_arg; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame). */ - char * length_orig; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */ - const char *length_help; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) help description. */ double rcut_arg; /**< @brief cutoff radius (rcut). */ char * rcut_orig; /**< @brief cutoff radius (rcut) original value given at command line. */ const char *rcut_help; /**< @brief cutoff radius (rcut) help description. */ + double dz_arg; /**< @brief slab width (dz). */ + char * dz_orig; /**< @brief slab width (dz) original value given at command line. */ + const char *dz_help; /**< @brief slab width (dz) help description. */ + double length_arg; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame). */ + char * length_orig; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */ + const char *length_help; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) help description. */ + double zlength_arg; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame). */ + char * zlength_orig; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) original value given at command line. */ + const char *zlength_help; /**< @brief maximum length (Defaults to 1/2 smallest length of first frame) help description. */ double zoffset_arg; /**< @brief Where to set the zero for the slab_density calculation (default='0'). */ char * zoffset_orig; /**< @brief Where to set the zero for the slab_density calculation original value given at command line. */ const char *zoffset_help; /**< @brief Where to set the zero for the slab_density calculation help description. */ @@ -79,6 +93,12 @@ struct gengetopt_args_info char * comsele_arg; /**< @brief select stunt doubles for center-of-mass reference point. */ char * comsele_orig; /**< @brief select stunt doubles for center-of-mass reference point original value given at command line. */ const char *comsele_help; /**< @brief select stunt doubles for center-of-mass reference point help description. */ + int seleoffset_arg; /**< @brief global index offset for a second object (used to define a vector between sites in molecule). */ + 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. */ + const char *seleoffset_help; /**< @brief global index offset for a second object (used to define a vector between sites in molecule) help description. */ + int seleoffset2_arg; /**< @brief global index offset for a third object (used to define a vector between sites in molecule). */ + 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. */ + const char *seleoffset2_help; /**< @brief global index offset for a third object (used to define a vector between sites in molecule) help description. */ char * molname_arg; /**< @brief molecule name. */ char * molname_orig; /**< @brief molecule name original value given at command line. */ const char *molname_help; /**< @brief molecule name help description. */ @@ -91,23 +111,44 @@ struct gengetopt_args_info double radius_arg; /**< @brief nanoparticle radius. */ char * radius_orig; /**< @brief nanoparticle radius original value given at command line. */ const char *radius_help; /**< @brief nanoparticle radius help description. */ + double voxelSize_arg; /**< @brief voxel size (angstroms). */ + char * voxelSize_orig; /**< @brief voxel size (angstroms) original value given at command line. */ + const char *voxelSize_help; /**< @brief voxel size (angstroms) help description. */ + double gaussWidth_arg; /**< @brief Gaussian width (angstroms). */ + char * gaussWidth_orig; /**< @brief Gaussian width (angstroms) original value given at command line. */ + const char *gaussWidth_help; /**< @brief Gaussian width (angstroms) help description. */ const char *bo_help; /**< @brief bond order parameter (--rcut must be specified) help description. */ - const char *bor_help; /**< @brief bond order parameter as a function of radius (--rcut must be specified) help description. */ + const char *ior_help; /**< @brief icosahedral bond order parameter as a function of radius (--rcut must be specified) help description. */ + const char *for_help; /**< @brief FCC bond order parameter as a function of radius (--rcut must be specified) help description. */ const char *bad_help; /**< @brief N(theta) bond angle density within (--rcut must be specified) help description. */ + const char *count_help; /**< @brief count of molecules matching selection criteria (and associated statistics) help description. */ const char *gofr_help; /**< @brief g(r) help description. */ const char *gofz_help; /**< @brief g(z) help description. */ const char *r_theta_help; /**< @brief g(r, cos(theta)) help description. */ const char *r_omega_help; /**< @brief g(r, cos(omega)) help description. */ + const char *r_z_help; /**< @brief g(r, z) help description. */ const char *theta_omega_help; /**< @brief g(cos(theta), cos(omega)) help description. */ const char *gxyz_help; /**< @brief g(x, y, z) help description. */ - const char *p2_help; /**< @brief p2 order parameter (--sele1 and --sele2 must be specified) help description. */ + const char *twodgofr_help; /**< @brief 2D g(r) (Slab width --dz must be specified) help description. */ + const char *p2_help; /**< @brief p2 order parameter (--sele1 must be specified, --sele2 is optional) help description. */ const char *rp2_help; /**< @brief rp2 order parameter (--sele1 and --sele2 must be specified) help description. */ const char *scd_help; /**< @brief scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified) help description. */ const char *density_help; /**< @brief density plot help description. */ const char *slab_density_help; /**< @brief slab density help description. */ + const char *p_angle_help; /**< @brief p(cos(theta)) (--sele1 must be specified, --sele2 is optional) help description. */ const char *hxy_help; /**< @brief hxy help description. */ const char *rho_r_help; /**< @brief rho of R help description. */ + const char *angle_r_help; /**< @brief angle of R help description. */ const char *hullvol_help; /**< @brief hull volume of nanoparticle help description. */ + const char *rodlength_help; /**< @brief length of nanorod help description. */ + const char *tet_param_help; /**< @brief tetrahedrality order parameter (Qk) help description. */ + const char *tet_param_z_help; /**< @brief spatially-resolved tetrahedrality order parameter Qk(z) help description. */ + 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. */ + const char *rnemdz_help; /**< @brief slab-resolved RNEMD statistics (temperature, density, velocity) help description. */ + const char *rnemdr_help; /**< @brief shell-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ + const char *rnemdrt_help; /**< @brief shell and angle-resolved RNEMD statistics (temperature, density, angular velocity) help description. */ + const char *nitrile_help; /**< @brief electrostatic potential to frequency map based on the Cho nitrile fits help description. */ + const char *multipole_help; /**< @brief average multipole moments contained within cutoff spheres as a function of radius help description. */ unsigned int help_given ; /**< @brief Whether help was given. */ unsigned int version_given ; /**< @brief Whether version was given. */ @@ -117,37 +158,61 @@ struct gengetopt_args_info unsigned int nbins_given ; /**< @brief Whether nbins was given. */ unsigned int nbins_x_given ; /**< @brief Whether nbins_x was given. */ unsigned int nbins_y_given ; /**< @brief Whether nbins_y was given. */ + unsigned int nbins_z_given ; /**< @brief Whether nbins_z was given. */ unsigned int nanglebins_given ; /**< @brief Whether nanglebins was given. */ - unsigned int length_given ; /**< @brief Whether length was given. */ unsigned int rcut_given ; /**< @brief Whether rcut was given. */ + unsigned int dz_given ; /**< @brief Whether dz was given. */ + unsigned int length_given ; /**< @brief Whether length was given. */ + unsigned int zlength_given ; /**< @brief Whether zlength was given. */ unsigned int zoffset_given ; /**< @brief Whether zoffset was given. */ unsigned int sele1_given ; /**< @brief Whether sele1 was given. */ unsigned int sele2_given ; /**< @brief Whether sele2 was given. */ unsigned int sele3_given ; /**< @brief Whether sele3 was given. */ unsigned int refsele_given ; /**< @brief Whether refsele was given. */ unsigned int comsele_given ; /**< @brief Whether comsele was given. */ + unsigned int seleoffset_given ; /**< @brief Whether seleoffset was given. */ + unsigned int seleoffset2_given ; /**< @brief Whether seleoffset2 was given. */ unsigned int molname_given ; /**< @brief Whether molname was given. */ unsigned int begin_given ; /**< @brief Whether begin was given. */ unsigned int end_given ; /**< @brief Whether end was given. */ unsigned int radius_given ; /**< @brief Whether radius was given. */ + unsigned int voxelSize_given ; /**< @brief Whether voxelSize was given. */ + unsigned int gaussWidth_given ; /**< @brief Whether gaussWidth was given. */ unsigned int bo_given ; /**< @brief Whether bo was given. */ - unsigned int bor_given ; /**< @brief Whether bor was given. */ + unsigned int ior_given ; /**< @brief Whether ior was given. */ + unsigned int for_given ; /**< @brief Whether for was given. */ unsigned int bad_given ; /**< @brief Whether bad was given. */ + unsigned int count_given ; /**< @brief Whether count was given. */ unsigned int gofr_given ; /**< @brief Whether gofr was given. */ unsigned int gofz_given ; /**< @brief Whether gofz was given. */ unsigned int r_theta_given ; /**< @brief Whether r_theta was given. */ unsigned int r_omega_given ; /**< @brief Whether r_omega was given. */ + unsigned int r_z_given ; /**< @brief Whether r_z was given. */ unsigned int theta_omega_given ; /**< @brief Whether theta_omega was given. */ unsigned int gxyz_given ; /**< @brief Whether gxyz was given. */ + unsigned int twodgofr_given ; /**< @brief Whether twodgofr was given. */ unsigned int p2_given ; /**< @brief Whether p2 was given. */ unsigned int rp2_given ; /**< @brief Whether rp2 was given. */ unsigned int scd_given ; /**< @brief Whether scd was given. */ unsigned int density_given ; /**< @brief Whether density was given. */ unsigned int slab_density_given ; /**< @brief Whether slab_density was given. */ + unsigned int p_angle_given ; /**< @brief Whether p_angle was given. */ unsigned int hxy_given ; /**< @brief Whether hxy was given. */ unsigned int rho_r_given ; /**< @brief Whether rho_r was given. */ + unsigned int angle_r_given ; /**< @brief Whether angle_r was given. */ unsigned int hullvol_given ; /**< @brief Whether hullvol was given. */ + unsigned int rodlength_given ; /**< @brief Whether rodlength was given. */ + unsigned int tet_param_given ; /**< @brief Whether tet_param was given. */ + unsigned int tet_param_z_given ; /**< @brief Whether tet_param_z was given. */ + unsigned int tet_param_xyz_given ; /**< @brief Whether tet_param_xyz was given. */ + unsigned int rnemdz_given ; /**< @brief Whether rnemdz was given. */ + unsigned int rnemdr_given ; /**< @brief Whether rnemdr was given. */ + unsigned int rnemdrt_given ; /**< @brief Whether rnemdrt was given. */ + unsigned int nitrile_given ; /**< @brief Whether nitrile was given. */ + unsigned int multipole_given ; /**< @brief Whether multipole was given. */ + char **inputs ; /**< @brief unamed options (options without names) */ + unsigned inputs_num ; /**< @brief unamed options number */ int staticProps_group_counter; /**< @brief Counter for group staticProps */ } ; @@ -175,7 +240,7 @@ extern const char *gengetopt_args_info_help[]; * @param args_info the structure where option information will be stored * @return 0 if everything went fine, NON 0 if an error took place */ -int cmdline_parser (int argc, char * const *argv, +int cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info); /** @@ -189,7 +254,7 @@ int cmdline_parser (int argc, char * const *argv, * @return 0 if everything went fine, NON 0 if an error took place * @deprecated use cmdline_parser_ext() instead */ -int cmdline_parser2 (int argc, char * const *argv, +int cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required); @@ -201,7 +266,7 @@ int cmdline_parser2 (int argc, char * const *argv, * @param params additional parameters for the parser * @return 0 if everything went fine, NON 0 if an error took place */ -int cmdline_parser_ext (int argc, char * const *argv, +int cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info, struct cmdline_parser_params *params);