| 1 |  | /* | 
| 2 | < | File autogenerated by gengetopt version 2.16 | 
| 2 | > | File autogenerated by gengetopt version 2.15 | 
| 3 |  | generated with the following command: | 
| 4 | < | gengetopt -F StaticPropsCmd | 
| 4 | > | gengetopt -i StaticProps.ggo -F StaticPropsCmd | 
| 5 |  |  | 
| 6 |  | The developers of gengetopt consider the fixed text that goes in all | 
| 7 |  | gengetopt output files to be in the public domain: | 
| 57 |  | args_info->molname_given = 0 ; | 
| 58 |  | args_info->begin_given = 0 ; | 
| 59 |  | args_info->end_given = 0 ; | 
| 60 | + | args_info->radius_given = 0 ; | 
| 61 |  | args_info->bo_given = 0 ; | 
| 62 |  | args_info->gofr_given = 0 ; | 
| 63 |  | args_info->r_theta_given = 0 ; | 
| 70 |  | args_info->density_given = 0 ; | 
| 71 |  | args_info->slab_density_given = 0 ; | 
| 72 |  | args_info->hxy_given = 0 ; | 
| 73 | + | args_info->rho_r_given = 0 ; | 
| 74 |  | args_info->staticProps_group_counter = 0 ; | 
| 75 |  | } | 
| 76 |  |  | 
| 107 |  | args_info->molname_orig = NULL; | 
| 108 |  | args_info->begin_orig = NULL; | 
| 109 |  | args_info->end_orig = NULL; | 
| 110 | + | args_info->radius_orig = NULL; | 
| 111 |  |  | 
| 112 |  | } | 
| 113 |  |  | 
| 141 |  | printf("%s\n","      --molname=STRING          molecule name"); | 
| 142 |  | printf("%s\n","      --begin=INT               begin internal index"); | 
| 143 |  | printf("%s\n","      --end=INT                 end internal index"); | 
| 144 | + | printf("%s\n","      --radius=DOUBLE           nanoparticle radius"); | 
| 145 |  | printf("%s\n","\n Group: staticProps\n   an option of this group is required"); | 
| 146 |  | printf("%s\n","      --bo                      bond order parameter (--rcut must be specified"); | 
| 147 |  | printf("%s\n","  -g, --gofr                    g(r)"); | 
| 155 |  | printf("%s\n","  -d, --density                 density plot"); | 
| 156 |  | printf("%s\n","      --slab_density            slab density"); | 
| 157 |  | printf("%s\n","      --hxy                     hxy"); | 
| 158 | + | printf("%s\n","      --rho_r                   rho of R"); | 
| 159 |  |  | 
| 160 |  | } | 
| 161 |  |  | 
| 289 |  | { | 
| 290 |  | free (args_info->end_orig); /* free previous argument */ | 
| 291 |  | args_info->end_orig = 0; | 
| 292 | + | } | 
| 293 | + | if (args_info->radius_orig) | 
| 294 | + | { | 
| 295 | + | free (args_info->radius_orig); /* free previous argument */ | 
| 296 | + | args_info->radius_orig = 0; | 
| 297 |  | } | 
| 298 |  |  | 
| 299 |  | clear_given (args_info); | 
| 438 |  | fprintf(outfile, "%s\n", "end"); | 
| 439 |  | } | 
| 440 |  | } | 
| 441 | + | if (args_info->radius_given) { | 
| 442 | + | if (args_info->radius_orig) { | 
| 443 | + | fprintf(outfile, "%s=\"%s\"\n", "radius", args_info->radius_orig); | 
| 444 | + | } else { | 
| 445 | + | fprintf(outfile, "%s\n", "radius"); | 
| 446 | + | } | 
| 447 | + | } | 
| 448 |  | if (args_info->bo_given) { | 
| 449 |  | fprintf(outfile, "%s\n", "bo"); | 
| 450 |  | } | 
| 481 |  | if (args_info->hxy_given) { | 
| 482 |  | fprintf(outfile, "%s\n", "hxy"); | 
| 483 |  | } | 
| 484 | + | if (args_info->rho_r_given) { | 
| 485 | + | fprintf(outfile, "%s\n", "rho_r"); | 
| 486 | + | } | 
| 487 |  |  | 
| 488 |  | fclose (outfile); | 
| 489 |  |  | 
| 535 |  | args_info->density_given = 0 ; | 
| 536 |  | args_info->slab_density_given = 0 ; | 
| 537 |  | args_info->hxy_given = 0 ; | 
| 538 | + | args_info->rho_r_given = 0 ; | 
| 539 |  |  | 
| 540 |  | args_info->staticProps_group_counter = 0; | 
| 541 |  | } | 
| 613 |  | cmdline_parser_init (&local_args_info); | 
| 614 |  |  | 
| 615 |  | optarg = 0; | 
| 616 | < | optind = 0; | 
| 616 | > | optind = 1; | 
| 617 |  | opterr = 1; | 
| 618 |  | optopt = '?'; | 
| 619 |  |  | 
| 642 |  | { "molname",    1, NULL, 0 }, | 
| 643 |  | { "begin",      1, NULL, 0 }, | 
| 644 |  | { "end",        1, NULL, 0 }, | 
| 645 | + | { "radius",     1, NULL, 0 }, | 
| 646 |  | { "bo", 0, NULL, 0 }, | 
| 647 |  | { "gofr",       0, NULL, 'g' }, | 
| 648 |  | { "r_theta",    0, NULL, 0 }, | 
| 655 |  | { "density",    0, NULL, 'd' }, | 
| 656 |  | { "slab_density",       0, NULL, 0 }, | 
| 657 |  | { "hxy",        0, NULL, 0 }, | 
| 658 | + | { "rho_r",      0, NULL, 0 }, | 
| 659 |  | { NULL, 0, NULL, 0 } | 
| 660 |  | }; | 
| 661 |  |  | 
| 1072 |  | free (args_info->end_orig); /* free previous string */ | 
| 1073 |  | args_info->end_orig = gengetopt_strdup (optarg); | 
| 1074 |  | } | 
| 1075 | + | /* nanoparticle radius.  */ | 
| 1076 | + | else if (strcmp (long_options[option_index].name, "radius") == 0) | 
| 1077 | + | { | 
| 1078 | + | if (local_args_info.radius_given) | 
| 1079 | + | { | 
| 1080 | + | fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 1081 | + | goto failure; | 
| 1082 | + | } | 
| 1083 | + | if (args_info->radius_given && ! override) | 
| 1084 | + | continue; | 
| 1085 | + | local_args_info.radius_given = 1; | 
| 1086 | + | args_info->radius_given = 1; | 
| 1087 | + | args_info->radius_arg = strtod (optarg, &stop_char); | 
| 1088 | + | if (!(stop_char && *stop_char == '\0')) { | 
| 1089 | + | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); | 
| 1090 | + | goto failure; | 
| 1091 | + | } | 
| 1092 | + | if (args_info->radius_orig) | 
| 1093 | + | free (args_info->radius_orig); /* free previous string */ | 
| 1094 | + | args_info->radius_orig = gengetopt_strdup (optarg); | 
| 1095 | + | } | 
| 1096 |  | /* bond order parameter (--rcut must be specified.  */ | 
| 1097 |  | else if (strcmp (long_options[option_index].name, "bo") == 0) | 
| 1098 |  | { | 
| 1229 |  | args_info->staticProps_group_counter += 1; | 
| 1230 |  | break; | 
| 1231 |  | } | 
| 1232 | + | /* rho of R.  */ | 
| 1233 | + | else if (strcmp (long_options[option_index].name, "rho_r") == 0) | 
| 1234 | + | { | 
| 1235 | + | if (local_args_info.rho_r_given) | 
| 1236 | + | { | 
| 1237 | + | fprintf (stderr, "%s: `--rho_r' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 1238 | + | goto failure; | 
| 1239 | + | } | 
| 1240 | + | if (args_info->rho_r_given && ! override) | 
| 1241 | + | continue; | 
| 1242 | + | local_args_info.rho_r_given = 1; | 
| 1243 | + | args_info->rho_r_given = 1; | 
| 1244 | + | if (args_info->staticProps_group_counter && override) | 
| 1245 | + | reset_group_staticProps (args_info); | 
| 1246 | + | args_info->staticProps_group_counter += 1; | 
| 1247 | + | break; | 
| 1248 | + | } | 
| 1249 |  |  | 
| 1250 |  | break; | 
| 1251 |  | case '?':       /* Invalid option.  */ |