| 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 |  | { |