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 |
|
{ |