| 48 | 
  | 
  args_info->help_given = 0 ; | 
| 49 | 
  | 
  args_info->version_given = 0 ; | 
| 50 | 
  | 
  args_info->output_given = 0 ; | 
| 51 | 
– | 
  args_info->latticetype_given = 0 ; | 
| 51 | 
  | 
  args_info->density_given = 0 ; | 
| 52 | 
  | 
  args_info->nx_given = 0 ; | 
| 53 | 
  | 
  args_info->ny_given = 0 ; | 
| 60 | 
  | 
{ | 
| 61 | 
  | 
  args_info->output_arg = NULL; | 
| 62 | 
  | 
  args_info->output_orig = NULL; | 
| 64 | 
– | 
  args_info->latticetype_arg = gengetopt_strdup ("fcc"); | 
| 65 | 
– | 
  args_info->latticetype_orig = NULL; | 
| 63 | 
  | 
  args_info->density_orig = NULL; | 
| 64 | 
  | 
  args_info->nx_orig = NULL; | 
| 65 | 
  | 
  args_info->ny_orig = NULL; | 
| 83 | 
  | 
  printf("%s\n","  -h, --help                Print help and exit"); | 
| 84 | 
  | 
  printf("%s\n","  -V, --version             Print version and exit"); | 
| 85 | 
  | 
  printf("%s\n","  -o, --output=STRING       Output file name"); | 
| 89 | 
– | 
  printf("%s\n","      --latticetype=STRING  Lattice type string. Valid types are fcc,hcp,bcc \n                              and hcp-water.  (default=`fcc')"); | 
| 86 | 
  | 
  printf("%s\n","      --density=DOUBLE      density (g/cm^3)"); | 
| 87 | 
  | 
  printf("%s\n","      --nx=INT              number of unit cells in x"); | 
| 88 | 
  | 
  printf("%s\n","      --ny=INT              number of unit cells in y"); | 
| 115 | 
  | 
    { | 
| 116 | 
  | 
      free (args_info->output_orig); /* free previous argument */ | 
| 117 | 
  | 
      args_info->output_orig = 0; | 
| 122 | 
– | 
    } | 
| 123 | 
– | 
  if (args_info->latticetype_arg) | 
| 124 | 
– | 
    { | 
| 125 | 
– | 
      free (args_info->latticetype_arg); /* free previous argument */ | 
| 126 | 
– | 
      args_info->latticetype_arg = 0; | 
| 127 | 
– | 
    } | 
| 128 | 
– | 
  if (args_info->latticetype_orig) | 
| 129 | 
– | 
    { | 
| 130 | 
– | 
      free (args_info->latticetype_orig); /* free previous argument */ | 
| 131 | 
– | 
      args_info->latticetype_orig = 0; | 
| 118 | 
  | 
    } | 
| 119 | 
  | 
  if (args_info->density_orig) | 
| 120 | 
  | 
    { | 
| 186 | 
  | 
      fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig); | 
| 187 | 
  | 
    } else { | 
| 188 | 
  | 
      fprintf(outfile, "%s\n", "output"); | 
| 203 | 
– | 
    } | 
| 204 | 
– | 
  } | 
| 205 | 
– | 
  if (args_info->latticetype_given) { | 
| 206 | 
– | 
    if (args_info->latticetype_orig) { | 
| 207 | 
– | 
      fprintf(outfile, "%s=\"%s\"\n", "latticetype", args_info->latticetype_orig); | 
| 208 | 
– | 
    } else { | 
| 209 | 
– | 
      fprintf(outfile, "%s\n", "latticetype"); | 
| 189 | 
  | 
    } | 
| 190 | 
  | 
  } | 
| 191 | 
  | 
  if (args_info->density_given) { | 
| 399 | 
  | 
        { "help",       0, NULL, 'h' }, | 
| 400 | 
  | 
        { "version",    0, NULL, 'V' }, | 
| 401 | 
  | 
        { "output",     1, NULL, 'o' }, | 
| 423 | 
– | 
        { "latticetype",        1, NULL, 0 }, | 
| 402 | 
  | 
        { "density",    1, NULL, 0 }, | 
| 403 | 
  | 
        { "nx", 1, NULL, 0 }, | 
| 404 | 
  | 
        { "ny", 1, NULL, 0 }, | 
| 444 | 
  | 
 | 
| 445 | 
  | 
 | 
| 446 | 
  | 
        case 0: /* Long option with no short option */ | 
| 469 | 
– | 
          /* Lattice type string. Valid types are fcc,hcp,bcc and hcp-water..  */ | 
| 470 | 
– | 
          if (strcmp (long_options[option_index].name, "latticetype") == 0) | 
| 471 | 
– | 
          { | 
| 472 | 
– | 
            if (local_args_info.latticetype_given) | 
| 473 | 
– | 
              { | 
| 474 | 
– | 
                fprintf (stderr, "%s: `--latticetype' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); | 
| 475 | 
– | 
                goto failure; | 
| 476 | 
– | 
              } | 
| 477 | 
– | 
            if (args_info->latticetype_given && ! override) | 
| 478 | 
– | 
              continue; | 
| 479 | 
– | 
            local_args_info.latticetype_given = 1; | 
| 480 | 
– | 
            args_info->latticetype_given = 1; | 
| 481 | 
– | 
            if (args_info->latticetype_arg) | 
| 482 | 
– | 
              free (args_info->latticetype_arg); /* free previous string */ | 
| 483 | 
– | 
            args_info->latticetype_arg = gengetopt_strdup (optarg); | 
| 484 | 
– | 
            if (args_info->latticetype_orig) | 
| 485 | 
– | 
              free (args_info->latticetype_orig); /* free previous string */ | 
| 486 | 
– | 
            args_info->latticetype_orig = gengetopt_strdup (optarg); | 
| 487 | 
– | 
          } | 
| 447 | 
  | 
          /* density (g/cm^3).  */ | 
| 448 | 
< | 
          else if (strcmp (long_options[option_index].name, "density") == 0) | 
| 448 | 
> | 
          if (strcmp (long_options[option_index].name, "density") == 0) | 
| 449 | 
  | 
          { | 
| 450 | 
  | 
            if (local_args_info.density_given) | 
| 451 | 
  | 
              { |