--- trunk/src/applications/staticProps/StaticPropsCmd.cpp 2014/04/23 20:34:17 1991 +++ trunk/src/applications/staticProps/StaticPropsCmd.cpp 2014/04/24 17:30:00 1992 @@ -64,7 +64,8 @@ const char *gengetopt_args_info_help[] = { " --radius=DOUBLE nanoparticle radius", "\n Group: staticProps\n an option of this group is required", " --bo bond order parameter (--rcut must be specified)", - " --bor bond order parameter as a function of radius \n (--rcut must be specified)", + " --ior icosahedral bond order parameter as a function \n of radius (--rcut must be specified)", + " --for FCC bond order parameter as a function of \n radius (--rcut must be specified)", " --bad N(theta) bond angle density within (--rcut must \n be specified)", " --count count of molecules matching selection criteria \n (and associated statistics)", " -g, --gofr g(r)", @@ -145,7 +146,8 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->end_given = 0 ; args_info->radius_given = 0 ; args_info->bo_given = 0 ; - args_info->bor_given = 0 ; + args_info->ior_given = 0 ; + args_info->for_given = 0 ; args_info->bad_given = 0 ; args_info->count_given = 0 ; args_info->gofr_given = 0 ; @@ -253,33 +255,34 @@ void init_args_info(struct gengetopt_args_info *args_i args_info->end_help = gengetopt_args_info_help[24] ; args_info->radius_help = gengetopt_args_info_help[25] ; args_info->bo_help = gengetopt_args_info_help[27] ; - args_info->bor_help = gengetopt_args_info_help[28] ; - args_info->bad_help = gengetopt_args_info_help[29] ; - args_info->count_help = gengetopt_args_info_help[30] ; - args_info->gofr_help = gengetopt_args_info_help[31] ; - args_info->gofz_help = gengetopt_args_info_help[32] ; - args_info->r_theta_help = gengetopt_args_info_help[33] ; - args_info->r_omega_help = gengetopt_args_info_help[34] ; - args_info->r_z_help = gengetopt_args_info_help[35] ; - args_info->theta_omega_help = gengetopt_args_info_help[36] ; - args_info->gxyz_help = gengetopt_args_info_help[37] ; - args_info->twodgofr_help = gengetopt_args_info_help[38] ; - args_info->p2_help = gengetopt_args_info_help[39] ; - args_info->rp2_help = gengetopt_args_info_help[40] ; - args_info->scd_help = gengetopt_args_info_help[41] ; - args_info->density_help = gengetopt_args_info_help[42] ; - args_info->slab_density_help = gengetopt_args_info_help[43] ; - args_info->p_angle_help = gengetopt_args_info_help[44] ; - args_info->hxy_help = gengetopt_args_info_help[45] ; - args_info->rho_r_help = gengetopt_args_info_help[46] ; - args_info->angle_r_help = gengetopt_args_info_help[47] ; - args_info->hullvol_help = gengetopt_args_info_help[48] ; - args_info->rodlength_help = gengetopt_args_info_help[49] ; - args_info->tet_param_help = gengetopt_args_info_help[50] ; - args_info->tet_param_z_help = gengetopt_args_info_help[51] ; - args_info->rnemdz_help = gengetopt_args_info_help[52] ; - args_info->rnemdr_help = gengetopt_args_info_help[53] ; - args_info->rnemdrt_help = gengetopt_args_info_help[54] ; + args_info->ior_help = gengetopt_args_info_help[28] ; + args_info->for_help = gengetopt_args_info_help[29] ; + args_info->bad_help = gengetopt_args_info_help[30] ; + args_info->count_help = gengetopt_args_info_help[31] ; + args_info->gofr_help = gengetopt_args_info_help[32] ; + args_info->gofz_help = gengetopt_args_info_help[33] ; + args_info->r_theta_help = gengetopt_args_info_help[34] ; + args_info->r_omega_help = gengetopt_args_info_help[35] ; + args_info->r_z_help = gengetopt_args_info_help[36] ; + args_info->theta_omega_help = gengetopt_args_info_help[37] ; + args_info->gxyz_help = gengetopt_args_info_help[38] ; + args_info->twodgofr_help = gengetopt_args_info_help[39] ; + args_info->p2_help = gengetopt_args_info_help[40] ; + args_info->rp2_help = gengetopt_args_info_help[41] ; + args_info->scd_help = gengetopt_args_info_help[42] ; + args_info->density_help = gengetopt_args_info_help[43] ; + args_info->slab_density_help = gengetopt_args_info_help[44] ; + args_info->p_angle_help = gengetopt_args_info_help[45] ; + args_info->hxy_help = gengetopt_args_info_help[46] ; + args_info->rho_r_help = gengetopt_args_info_help[47] ; + args_info->angle_r_help = gengetopt_args_info_help[48] ; + args_info->hullvol_help = gengetopt_args_info_help[49] ; + args_info->rodlength_help = gengetopt_args_info_help[50] ; + args_info->tet_param_help = gengetopt_args_info_help[51] ; + args_info->tet_param_z_help = gengetopt_args_info_help[52] ; + args_info->rnemdz_help = gengetopt_args_info_help[53] ; + args_info->rnemdr_help = gengetopt_args_info_help[54] ; + args_info->rnemdrt_help = gengetopt_args_info_help[55] ; } @@ -484,8 +487,10 @@ cmdline_parser_dump(FILE *outfile, struct gengetopt_ar write_into_file(outfile, "radius", args_info->radius_orig, 0); if (args_info->bo_given) write_into_file(outfile, "bo", 0, 0 ); - if (args_info->bor_given) - write_into_file(outfile, "bor", 0, 0 ); + if (args_info->ior_given) + write_into_file(outfile, "ior", 0, 0 ); + if (args_info->for_given) + write_into_file(outfile, "for", 0, 0 ); if (args_info->bad_given) write_into_file(outfile, "bad", 0, 0 ); if (args_info->count_given) @@ -592,7 +597,8 @@ reset_group_staticProps(struct gengetopt_args_info *ar return; args_info->bo_given = 0 ; - args_info->bor_given = 0 ; + args_info->ior_given = 0 ; + args_info->for_given = 0 ; args_info->bad_given = 0 ; args_info->count_given = 0 ; args_info->gofr_given = 0 ; @@ -891,7 +897,8 @@ cmdline_parser_internal ( { "end", 1, NULL, 0 }, { "radius", 1, NULL, 0 }, { "bo", 0, NULL, 0 }, - { "bor", 0, NULL, 0 }, + { "ior", 0, NULL, 0 }, + { "for", 0, NULL, 0 }, { "bad", 0, NULL, 0 }, { "count", 0, NULL, 0 }, { "gofr", 0, NULL, 'g' }, @@ -1349,19 +1356,36 @@ cmdline_parser_internal ( goto failure; } - /* bond order parameter as a function of radius (--rcut must be specified). */ - else if (strcmp (long_options[option_index].name, "bor") == 0) - { + /* icosahedral bond order parameter as a function of radius (--rcut must be specified). */ + else if (strcmp (long_options[option_index].name, "ior") == 0) + { if (args_info->staticProps_group_counter && override) reset_group_staticProps (args_info); args_info->staticProps_group_counter += 1; if (update_arg( 0 , - 0 , &(args_info->bor_given), - &(local_args_info.bor_given), optarg, 0, 0, ARG_NO, + 0 , &(args_info->ior_given), + &(local_args_info.ior_given), optarg, 0, 0, ARG_NO, check_ambiguity, override, 0, 0, - "bor", '-', + "ior", '-', + additional_error)) + goto failure; + + } + /* FCC bond order parameter as a function of radius (--rcut must be specified). */ + else if (strcmp (long_options[option_index].name, "for") == 0) + { + + if (args_info->staticProps_group_counter && override) + reset_group_staticProps (args_info); + args_info->staticProps_group_counter += 1; + + if (update_arg( 0 , + 0 , &(args_info->for_given), + &(local_args_info.for_given), optarg, 0, 0, ARG_NO, + check_ambiguity, override, 0, 0, + "for", '-', additional_error)) goto failure;