| 40 |
|
args_info->shape_given = 0 ; |
| 41 |
|
args_info->output_given = 0 ; |
| 42 |
|
args_info->grid_given = 0 ; |
| 43 |
+ |
args_info->range_given = 0 ; |
| 44 |
|
} |
| 45 |
|
|
| 46 |
|
static |
| 49 |
|
args_info->shape_arg = NULL; |
| 50 |
|
args_info->output_arg = NULL; |
| 51 |
|
args_info->grid_arg = 101 ; |
| 52 |
+ |
args_info->range_arg = 10 ; |
| 53 |
|
} |
| 54 |
|
|
| 55 |
|
void |
| 70 |
|
printf("%s\n"," -s, --shape=filename shape file name"); |
| 71 |
|
printf("%s\n"," -o, --output=filename output file name"); |
| 72 |
|
printf("%s\n"," -g, --grid=INT number of grid points in each coordinate (default=\n `101')"); |
| 73 |
+ |
printf("%s\n"," -r, --range=DOUBLE the sample range for the points in Angstroms (Ex: 10 =\n -10 to 10) (default=`10')"); |
| 74 |
|
} |
| 75 |
|
|
| 76 |
|
void |
| 165 |
|
{ "shape", 1, NULL, 's' }, |
| 166 |
|
{ "output", 1, NULL, 'o' }, |
| 167 |
|
{ "grid", 1, NULL, 'g' }, |
| 168 |
+ |
{ "range", 1, NULL, 'r' }, |
| 169 |
|
{ NULL, 0, NULL, 0 } |
| 170 |
|
}; |
| 171 |
|
|
| 172 |
|
stop_char = 0; |
| 173 |
< |
c = getopt_long (argc, argv, "hVs:o:g:", long_options, &option_index); |
| 173 |
> |
c = getopt_long (argc, argv, "hVs:o:g:r:", long_options, &option_index); |
| 174 |
|
|
| 175 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
| 176 |
|
|
| 227 |
|
args_info->grid_arg = strtol (optarg,&stop_char,0); |
| 228 |
|
break; |
| 229 |
|
|
| 230 |
+ |
case 'r': /* the sample range for the points in Angstroms (Ex: 10 = -10 to 10). */ |
| 231 |
+ |
if (local_args_info.range_given) |
| 232 |
+ |
{ |
| 233 |
+ |
fprintf (stderr, "%s: `--range' (`-r') option given more than once%s\n", CMDLINE_PARSER_PACKAGE, (additional_error ? additional_error : "")); |
| 234 |
+ |
goto failure; |
| 235 |
+ |
} |
| 236 |
+ |
if (args_info->range_given && ! override) |
| 237 |
+ |
continue; |
| 238 |
+ |
local_args_info.range_given = 1; |
| 239 |
+ |
args_info->range_given = 1; |
| 240 |
+ |
args_info->range_arg = strtod (optarg, NULL); |
| 241 |
+ |
break; |
| 242 |
|
|
| 243 |
+ |
|
| 244 |
|
case 0: /* Long option with no short option */ |
| 245 |
|
|
| 246 |
|
case '?': /* Invalid option. */ |