| 37 |
|
printf("\n"); |
| 38 |
|
printf(" -h, --help Print help and exit\n"); |
| 39 |
|
printf(" -V, --version Print version and exit\n"); |
| 40 |
– |
printf(" -I, --include=STRING File name that should be included at the top of \n the output bass file.\n"); |
| 40 |
|
printf(" -o, --output=STRING Output file name\n"); |
| 41 |
< |
printf(" --latticetype=STRING Lattice type string. Valid types are fcc,hcp,bcc \n and hcp-water.\n"); |
| 41 |
> |
printf(" --latticetype=STRING Lattice type string. Valid types are fcc,hcp,bcc \n and hcp-water. (default=`fcc')\n"); |
| 42 |
|
printf(" --density=DOUBLE density g/cm^3\n"); |
| 43 |
|
printf(" --ndensity=DOUBLE number density\n"); |
| 44 |
|
printf(" --nx=INT number of unit cells in x\n"); |
| 45 |
|
printf(" --ny=INT number of unit cells in y\n"); |
| 46 |
|
printf(" --nz=INT number of unit cells in z\n"); |
| 48 |
– |
printf(" --a1=DOUBLE lattice spacing in Angstroms h - for cubic \n lattice, specify this parameter\n"); |
| 49 |
– |
printf(" --a2=DOUBLE lattice spacing in Angstroms k\n"); |
| 50 |
– |
printf(" --a3=DOUBLE lattice spacing in Angstroms l\n"); |
| 47 |
|
} |
| 48 |
|
|
| 49 |
|
|
| 65 |
|
cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
| 66 |
|
{ |
| 67 |
|
int c; /* Character of the parsed option. */ |
| 72 |
– |
int i; /* Counter */ |
| 73 |
– |
struct include_list |
| 74 |
– |
{ |
| 75 |
– |
char * include_arg; |
| 76 |
– |
struct include_list * next; |
| 77 |
– |
}; |
| 78 |
– |
struct include_list * include_list = NULL,* include_new = NULL; |
| 79 |
– |
|
| 68 |
|
int missing_required_options = 0; |
| 69 |
|
|
| 70 |
|
args_info->help_given = 0 ; |
| 71 |
|
args_info->version_given = 0 ; |
| 84 |
– |
args_info->include_given = 0 ; |
| 72 |
|
args_info->output_given = 0 ; |
| 73 |
|
args_info->latticetype_given = 0 ; |
| 74 |
|
args_info->density_given = 0 ; |
| 76 |
|
args_info->nx_given = 0 ; |
| 77 |
|
args_info->ny_given = 0 ; |
| 78 |
|
args_info->nz_given = 0 ; |
| 92 |
– |
args_info->a1_given = 0 ; |
| 93 |
– |
args_info->a2_given = 0 ; |
| 94 |
– |
args_info->a3_given = 0 ; |
| 79 |
|
#define clear_args() { \ |
| 96 |
– |
args_info->include_arg = NULL; \ |
| 80 |
|
args_info->output_arg = NULL; \ |
| 81 |
< |
args_info->latticetype_arg = NULL; \ |
| 81 |
> |
args_info->latticetype_arg = gengetopt_strdup("fcc") ;\ |
| 82 |
|
} |
| 83 |
|
|
| 84 |
|
clear_args(); |
| 99 |
|
static struct option long_options[] = { |
| 100 |
|
{ "help", 0, NULL, 'h' }, |
| 101 |
|
{ "version", 0, NULL, 'V' }, |
| 119 |
– |
{ "include", 1, NULL, 'I' }, |
| 102 |
|
{ "output", 1, NULL, 'o' }, |
| 103 |
|
{ "latticetype", 1, NULL, 0 }, |
| 104 |
|
{ "density", 1, NULL, 0 }, |
| 106 |
|
{ "nx", 1, NULL, 0 }, |
| 107 |
|
{ "ny", 1, NULL, 0 }, |
| 108 |
|
{ "nz", 1, NULL, 0 }, |
| 127 |
– |
{ "a1", 1, NULL, 0 }, |
| 128 |
– |
{ "a2", 1, NULL, 0 }, |
| 129 |
– |
{ "a3", 1, NULL, 0 }, |
| 109 |
|
{ NULL, 0, NULL, 0 } |
| 110 |
|
}; |
| 111 |
|
|
| 112 |
|
stop_char = 0; |
| 113 |
< |
c = getopt_long (argc, argv, "hVI:o:", long_options, &option_index); |
| 113 |
> |
c = getopt_long (argc, argv, "hVo:", long_options, &option_index); |
| 114 |
|
|
| 115 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
| 116 |
|
|
| 126 |
|
cmdline_parser_print_version (); |
| 127 |
|
exit (EXIT_SUCCESS); |
| 128 |
|
|
| 150 |
– |
case 'I': /* File name that should be included at the top of the output bass file.. */ |
| 151 |
– |
args_info->include_given++; |
| 152 |
– |
include_new = (struct include_list *) malloc (sizeof (struct include_list)); |
| 153 |
– |
include_new->next = include_list; |
| 154 |
– |
include_list = include_new; |
| 155 |
– |
include_new->include_arg = gengetopt_strdup (optarg); |
| 156 |
– |
break; |
| 157 |
– |
|
| 129 |
|
case 'o': /* Output file name. */ |
| 130 |
|
if (args_info->output_given) |
| 131 |
|
{ |
| 149 |
|
exit (EXIT_FAILURE); |
| 150 |
|
} |
| 151 |
|
args_info->latticetype_given = 1; |
| 152 |
+ |
if (args_info->latticetype_arg) |
| 153 |
+ |
free (args_info->latticetype_arg); /* free default string */ |
| 154 |
|
args_info->latticetype_arg = gengetopt_strdup (optarg); |
| 155 |
|
break; |
| 156 |
|
} |
| 222 |
|
} |
| 223 |
|
args_info->nz_given = 1; |
| 224 |
|
args_info->nz_arg = strtol (optarg,&stop_char,0); |
| 252 |
– |
break; |
| 253 |
– |
} |
| 254 |
– |
|
| 255 |
– |
/* lattice spacing in Angstroms h - for cubic lattice, specify this parameter. */ |
| 256 |
– |
else if (strcmp (long_options[option_index].name, "a1") == 0) |
| 257 |
– |
{ |
| 258 |
– |
if (args_info->a1_given) |
| 259 |
– |
{ |
| 260 |
– |
fprintf (stderr, "%s: `--a1' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
| 261 |
– |
clear_args (); |
| 262 |
– |
exit (EXIT_FAILURE); |
| 263 |
– |
} |
| 264 |
– |
args_info->a1_given = 1; |
| 265 |
– |
args_info->a1_arg = strtod (optarg, NULL); |
| 225 |
|
break; |
| 226 |
|
} |
| 227 |
|
|
| 269 |
– |
/* lattice spacing in Angstroms k. */ |
| 270 |
– |
else if (strcmp (long_options[option_index].name, "a2") == 0) |
| 271 |
– |
{ |
| 272 |
– |
if (args_info->a2_given) |
| 273 |
– |
{ |
| 274 |
– |
fprintf (stderr, "%s: `--a2' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
| 275 |
– |
clear_args (); |
| 276 |
– |
exit (EXIT_FAILURE); |
| 277 |
– |
} |
| 278 |
– |
args_info->a2_given = 1; |
| 279 |
– |
args_info->a2_arg = strtod (optarg, NULL); |
| 280 |
– |
break; |
| 281 |
– |
} |
| 282 |
– |
|
| 283 |
– |
/* lattice spacing in Angstroms l. */ |
| 284 |
– |
else if (strcmp (long_options[option_index].name, "a3") == 0) |
| 285 |
– |
{ |
| 286 |
– |
if (args_info->a3_given) |
| 287 |
– |
{ |
| 288 |
– |
fprintf (stderr, "%s: `--a3' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
| 289 |
– |
clear_args (); |
| 290 |
– |
exit (EXIT_FAILURE); |
| 291 |
– |
} |
| 292 |
– |
args_info->a3_given = 1; |
| 293 |
– |
args_info->a3_arg = strtod (optarg, NULL); |
| 294 |
– |
break; |
| 295 |
– |
} |
| 296 |
– |
|
| 228 |
|
|
| 229 |
|
case '?': /* Invalid option. */ |
| 230 |
|
/* `getopt_long' already printed an error message. */ |
| 252 |
|
fprintf (stderr, "%s: '--nz' option required\n", CMDLINE_PARSER_PACKAGE); |
| 253 |
|
missing_required_options = 1; |
| 254 |
|
} |
| 324 |
– |
if (! args_info->a1_given) |
| 325 |
– |
{ |
| 326 |
– |
fprintf (stderr, "%s: '--a1' option required\n", CMDLINE_PARSER_PACKAGE); |
| 327 |
– |
missing_required_options = 1; |
| 328 |
– |
} |
| 255 |
|
if ( missing_required_options ) |
| 256 |
|
exit (EXIT_FAILURE); |
| 257 |
|
|
| 332 |
– |
if (args_info->include_given) |
| 333 |
– |
{ |
| 334 |
– |
args_info->include_arg = (char * *) malloc (args_info->include_given * sizeof (char *)); |
| 335 |
– |
for (i = 0; i < args_info->include_given; i++) |
| 336 |
– |
{ |
| 337 |
– |
args_info->include_arg [i] = include_list->include_arg; |
| 338 |
– |
include_list = include_list->next; |
| 339 |
– |
} |
| 340 |
– |
} |
| 341 |
– |
|
| 258 |
|
if (optind < argc) |
| 259 |
|
{ |
| 260 |
|
int i = 0 ; |