--- trunk/src/applications/staticProps/StaticPropsCmd.h 2010/04/29 14:41:48 1440 +++ trunk/src/applications/staticProps/StaticPropsCmd.h 2010/11/19 20:26:36 1522 @@ -58,12 +58,18 @@ struct gengetopt_args_info 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. */ @@ -97,6 +103,7 @@ struct gengetopt_args_info 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 *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. */ @@ -104,6 +111,7 @@ struct gengetopt_args_info 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 *twodgofr_help; /**< @brief 2D g(r) (Slab width --dz must be specified) help description. */ const char *p2_help; /**< @brief p2 order parameter (--sele1 and --sele2 must be specified) 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. */ @@ -112,7 +120,9 @@ struct gengetopt_args_info const char *p_angle_help; /**< @brief p(cos(theta)) 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 *tet_param_help; /**< @brief tetrahedrality order parameter help description. */ unsigned int help_given ; /**< @brief Whether help was given. */ unsigned int version_given ; /**< @brief Whether version was given. */ @@ -124,8 +134,10 @@ struct gengetopt_args_info 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. */ @@ -139,6 +151,7 @@ struct gengetopt_args_info unsigned int bo_given ; /**< @brief Whether bo was given. */ unsigned int bor_given ; /**< @brief Whether bor 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. */ @@ -146,6 +159,7 @@ struct gengetopt_args_info 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. */ @@ -154,7 +168,9 @@ struct gengetopt_args_info 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 tet_param_given ; /**< @brief Whether tet_param was given. */ char **inputs ; /**< @brief unamed options (options without names) */ unsigned inputs_num ; /**< @brief unamed options number */