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root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.cpp
Revision: 1465
Committed: Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
Content type: text/plain
Original Path: branches/development/src/applications/staticProps/StaticPropsCmd.c
File size: 53151 byte(s)
Log Message:
Creating busticated version of OpenMD

File Contents

# Content
1 /*
2 File autogenerated by gengetopt version 2.22
3 generated with the following command:
4 gengetopt -F StaticPropsCmd -u
5
6 The developers of gengetopt consider the fixed text that goes in all
7 gengetopt output files to be in the public domain:
8 we make no copyright claims on it.
9 */
10
11 /* If we use autoconf. */
12 #ifdef HAVE_CONFIG_H
13 #include "config.h"
14 #endif
15
16 #include <stdio.h>
17 #include <stdlib.h>
18 #include <string.h>
19
20 #include "getopt.h"
21
22 #include "StaticPropsCmd.h"
23
24 const char *gengetopt_args_info_purpose = "";
25
26 const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]... [FILES]...";
27
28 const char *gengetopt_args_info_description = "";
29
30 const char *gengetopt_args_info_help[] = {
31 " -h, --help Print help and exit",
32 " -V, --version Print version and exit",
33 " -i, --input=filename input dump file",
34 " -o, --output=filename output file name",
35 " -n, --step=INT process every n frame (default=`1')",
36 " -b, --nbins=INT number of bins (general purpose) \n (default=`100')",
37 " -x, --nbins_x=INT number of bins in x axis (default=`100')",
38 " -y, --nbins_y=INT number of bins in y axis (default=`100')",
39 " --nbins_z=INT number of bins in z axis (default=`100')",
40 " -a, --nanglebins=INT number of bins for cos(angle) (default=`50')",
41 " -c, --rcut=DOUBLE cutoff radius (rcut)",
42 " --dz=DOUBLE slab width (dz)",
43 " --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)",
44 " --zlength=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)",
45 " -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')",
46 " --sele1=selection script select the first stuntdouble set",
47 " --sele2=selection script select the second stuntdouble set",
48 " --sele3=selection script select the third stuntdouble set",
49 " --refsele=selection script\n select reference (use and only use with --gxyz)",
50 " --comsele=selection script\n select stunt doubles for center-of-mass \n reference point",
51 " --molname=STRING molecule name",
52 " --begin=INT begin internal index",
53 " --end=INT end internal index",
54 " --radius=DOUBLE nanoparticle radius",
55 "\n Group: staticProps\n an option of this group is required",
56 " --bo bond order parameter (--rcut must be specified)",
57 " --bor bond order parameter as a function of radius \n (--rcut must be specified)",
58 " --bad N(theta) bond angle density within (--rcut must \n be specified)",
59 " -g, --gofr g(r)",
60 " --gofz g(z)",
61 " --r_theta g(r, cos(theta))",
62 " --r_omega g(r, cos(omega))",
63 " --r_z g(r, z)",
64 " --theta_omega g(cos(theta), cos(omega))",
65 " --gxyz g(x, y, z)",
66 " --twodgofr 2D g(r) (Slab width --dz must be specified)",
67 " -p, --p2 p2 order parameter (--sele1 and --sele2 must be \n specified)",
68 " --rp2 rp2 order parameter (--sele1 and --sele2 must \n be specified)",
69 " -s, --scd scd order parameter (either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)",
70 " -d, --density density plot",
71 " --slab_density slab density",
72 " --p_angle p(cos(theta))",
73 " --hxy hxy",
74 " --rho_r rho of R",
75 " --hullvol hull volume of nanoparticle",
76 0
77 };
78
79 typedef enum {ARG_NO
80 , ARG_STRING
81 , ARG_INT
82 , ARG_DOUBLE
83 } cmdline_parser_arg_type;
84
85 static
86 void clear_given (struct gengetopt_args_info *args_info);
87 static
88 void clear_args (struct gengetopt_args_info *args_info);
89
90 static int
91 cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
92 struct cmdline_parser_params *params, const char *additional_error);
93
94 static int
95 cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
96
97 static char *
98 gengetopt_strdup (const char *s);
99
100 static
101 void clear_given (struct gengetopt_args_info *args_info)
102 {
103 args_info->help_given = 0 ;
104 args_info->version_given = 0 ;
105 args_info->input_given = 0 ;
106 args_info->output_given = 0 ;
107 args_info->step_given = 0 ;
108 args_info->nbins_given = 0 ;
109 args_info->nbins_x_given = 0 ;
110 args_info->nbins_y_given = 0 ;
111 args_info->nbins_z_given = 0 ;
112 args_info->nanglebins_given = 0 ;
113 args_info->rcut_given = 0 ;
114 args_info->dz_given = 0 ;
115 args_info->length_given = 0 ;
116 args_info->zlength_given = 0 ;
117 args_info->zoffset_given = 0 ;
118 args_info->sele1_given = 0 ;
119 args_info->sele2_given = 0 ;
120 args_info->sele3_given = 0 ;
121 args_info->refsele_given = 0 ;
122 args_info->comsele_given = 0 ;
123 args_info->molname_given = 0 ;
124 args_info->begin_given = 0 ;
125 args_info->end_given = 0 ;
126 args_info->radius_given = 0 ;
127 args_info->bo_given = 0 ;
128 args_info->bor_given = 0 ;
129 args_info->bad_given = 0 ;
130 args_info->gofr_given = 0 ;
131 args_info->gofz_given = 0 ;
132 args_info->r_theta_given = 0 ;
133 args_info->r_omega_given = 0 ;
134 args_info->r_z_given = 0 ;
135 args_info->theta_omega_given = 0 ;
136 args_info->gxyz_given = 0 ;
137 args_info->twodgofr_given = 0 ;
138 args_info->p2_given = 0 ;
139 args_info->rp2_given = 0 ;
140 args_info->scd_given = 0 ;
141 args_info->density_given = 0 ;
142 args_info->slab_density_given = 0 ;
143 args_info->p_angle_given = 0 ;
144 args_info->hxy_given = 0 ;
145 args_info->rho_r_given = 0 ;
146 args_info->hullvol_given = 0 ;
147 args_info->staticProps_group_counter = 0 ;
148 }
149
150 static
151 void clear_args (struct gengetopt_args_info *args_info)
152 {
153 args_info->input_arg = NULL;
154 args_info->input_orig = NULL;
155 args_info->output_arg = NULL;
156 args_info->output_orig = NULL;
157 args_info->step_arg = 1;
158 args_info->step_orig = NULL;
159 args_info->nbins_arg = 100;
160 args_info->nbins_orig = NULL;
161 args_info->nbins_x_arg = 100;
162 args_info->nbins_x_orig = NULL;
163 args_info->nbins_y_arg = 100;
164 args_info->nbins_y_orig = NULL;
165 args_info->nbins_z_arg = 100;
166 args_info->nbins_z_orig = NULL;
167 args_info->nanglebins_arg = 50;
168 args_info->nanglebins_orig = NULL;
169 args_info->rcut_orig = NULL;
170 args_info->dz_orig = NULL;
171 args_info->length_orig = NULL;
172 args_info->zlength_orig = NULL;
173 args_info->zoffset_arg = 0;
174 args_info->zoffset_orig = NULL;
175 args_info->sele1_arg = NULL;
176 args_info->sele1_orig = NULL;
177 args_info->sele2_arg = NULL;
178 args_info->sele2_orig = NULL;
179 args_info->sele3_arg = NULL;
180 args_info->sele3_orig = NULL;
181 args_info->refsele_arg = NULL;
182 args_info->refsele_orig = NULL;
183 args_info->comsele_arg = NULL;
184 args_info->comsele_orig = NULL;
185 args_info->molname_arg = NULL;
186 args_info->molname_orig = NULL;
187 args_info->begin_orig = NULL;
188 args_info->end_orig = NULL;
189 args_info->radius_orig = NULL;
190
191 }
192
193 static
194 void init_args_info(struct gengetopt_args_info *args_info)
195 {
196
197
198 args_info->help_help = gengetopt_args_info_help[0] ;
199 args_info->version_help = gengetopt_args_info_help[1] ;
200 args_info->input_help = gengetopt_args_info_help[2] ;
201 args_info->output_help = gengetopt_args_info_help[3] ;
202 args_info->step_help = gengetopt_args_info_help[4] ;
203 args_info->nbins_help = gengetopt_args_info_help[5] ;
204 args_info->nbins_x_help = gengetopt_args_info_help[6] ;
205 args_info->nbins_y_help = gengetopt_args_info_help[7] ;
206 args_info->nbins_z_help = gengetopt_args_info_help[8] ;
207 args_info->nanglebins_help = gengetopt_args_info_help[9] ;
208 args_info->rcut_help = gengetopt_args_info_help[10] ;
209 args_info->dz_help = gengetopt_args_info_help[11] ;
210 args_info->length_help = gengetopt_args_info_help[12] ;
211 args_info->zlength_help = gengetopt_args_info_help[13] ;
212 args_info->zoffset_help = gengetopt_args_info_help[14] ;
213 args_info->sele1_help = gengetopt_args_info_help[15] ;
214 args_info->sele2_help = gengetopt_args_info_help[16] ;
215 args_info->sele3_help = gengetopt_args_info_help[17] ;
216 args_info->refsele_help = gengetopt_args_info_help[18] ;
217 args_info->comsele_help = gengetopt_args_info_help[19] ;
218 args_info->molname_help = gengetopt_args_info_help[20] ;
219 args_info->begin_help = gengetopt_args_info_help[21] ;
220 args_info->end_help = gengetopt_args_info_help[22] ;
221 args_info->radius_help = gengetopt_args_info_help[23] ;
222 args_info->bo_help = gengetopt_args_info_help[25] ;
223 args_info->bor_help = gengetopt_args_info_help[26] ;
224 args_info->bad_help = gengetopt_args_info_help[27] ;
225 args_info->gofr_help = gengetopt_args_info_help[28] ;
226 args_info->gofz_help = gengetopt_args_info_help[29] ;
227 args_info->r_theta_help = gengetopt_args_info_help[30] ;
228 args_info->r_omega_help = gengetopt_args_info_help[31] ;
229 args_info->r_z_help = gengetopt_args_info_help[32] ;
230 args_info->theta_omega_help = gengetopt_args_info_help[33] ;
231 args_info->gxyz_help = gengetopt_args_info_help[34] ;
232 args_info->twodgofr_help = gengetopt_args_info_help[35] ;
233 args_info->p2_help = gengetopt_args_info_help[36] ;
234 args_info->rp2_help = gengetopt_args_info_help[37] ;
235 args_info->scd_help = gengetopt_args_info_help[38] ;
236 args_info->density_help = gengetopt_args_info_help[39] ;
237 args_info->slab_density_help = gengetopt_args_info_help[40] ;
238 args_info->p_angle_help = gengetopt_args_info_help[41] ;
239 args_info->hxy_help = gengetopt_args_info_help[42] ;
240 args_info->rho_r_help = gengetopt_args_info_help[43] ;
241 args_info->hullvol_help = gengetopt_args_info_help[44] ;
242
243 }
244
245 void
246 cmdline_parser_print_version (void)
247 {
248 printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
249 }
250
251 static void print_help_common(void) {
252 cmdline_parser_print_version ();
253
254 if (strlen(gengetopt_args_info_purpose) > 0)
255 printf("\n%s\n", gengetopt_args_info_purpose);
256
257 if (strlen(gengetopt_args_info_usage) > 0)
258 printf("\n%s\n", gengetopt_args_info_usage);
259
260 printf("\n");
261
262 if (strlen(gengetopt_args_info_description) > 0)
263 printf("%s\n", gengetopt_args_info_description);
264 }
265
266 void
267 cmdline_parser_print_help (void)
268 {
269 int i = 0;
270 print_help_common();
271 while (gengetopt_args_info_help[i])
272 printf("%s\n", gengetopt_args_info_help[i++]);
273 }
274
275 void
276 cmdline_parser_init (struct gengetopt_args_info *args_info)
277 {
278 clear_given (args_info);
279 clear_args (args_info);
280 init_args_info (args_info);
281
282 args_info->inputs = NULL;
283 args_info->inputs_num = 0;
284 }
285
286 void
287 cmdline_parser_params_init(struct cmdline_parser_params *params)
288 {
289 if (params)
290 {
291 params->override = 0;
292 params->initialize = 1;
293 params->check_required = 1;
294 params->check_ambiguity = 0;
295 params->print_errors = 1;
296 }
297 }
298
299 struct cmdline_parser_params *
300 cmdline_parser_params_create(void)
301 {
302 struct cmdline_parser_params *params =
303 (struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params));
304 cmdline_parser_params_init(params);
305 return params;
306 }
307
308 static void
309 free_string_field (char **s)
310 {
311 if (*s)
312 {
313 free (*s);
314 *s = 0;
315 }
316 }
317
318
319 static void
320 cmdline_parser_release (struct gengetopt_args_info *args_info)
321 {
322 unsigned int i;
323 free_string_field (&(args_info->input_arg));
324 free_string_field (&(args_info->input_orig));
325 free_string_field (&(args_info->output_arg));
326 free_string_field (&(args_info->output_orig));
327 free_string_field (&(args_info->step_orig));
328 free_string_field (&(args_info->nbins_orig));
329 free_string_field (&(args_info->nbins_x_orig));
330 free_string_field (&(args_info->nbins_y_orig));
331 free_string_field (&(args_info->nbins_z_orig));
332 free_string_field (&(args_info->nanglebins_orig));
333 free_string_field (&(args_info->rcut_orig));
334 free_string_field (&(args_info->dz_orig));
335 free_string_field (&(args_info->length_orig));
336 free_string_field (&(args_info->zlength_orig));
337 free_string_field (&(args_info->zoffset_orig));
338 free_string_field (&(args_info->sele1_arg));
339 free_string_field (&(args_info->sele1_orig));
340 free_string_field (&(args_info->sele2_arg));
341 free_string_field (&(args_info->sele2_orig));
342 free_string_field (&(args_info->sele3_arg));
343 free_string_field (&(args_info->sele3_orig));
344 free_string_field (&(args_info->refsele_arg));
345 free_string_field (&(args_info->refsele_orig));
346 free_string_field (&(args_info->comsele_arg));
347 free_string_field (&(args_info->comsele_orig));
348 free_string_field (&(args_info->molname_arg));
349 free_string_field (&(args_info->molname_orig));
350 free_string_field (&(args_info->begin_orig));
351 free_string_field (&(args_info->end_orig));
352 free_string_field (&(args_info->radius_orig));
353
354
355 for (i = 0; i < args_info->inputs_num; ++i)
356 free (args_info->inputs [i]);
357
358 if (args_info->inputs_num)
359 free (args_info->inputs);
360
361 clear_given (args_info);
362 }
363
364
365 static void
366 write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[])
367 {
368 if (arg) {
369 fprintf(outfile, "%s=\"%s\"\n", opt, arg);
370 } else {
371 fprintf(outfile, "%s\n", opt);
372 }
373 }
374
375
376 int
377 cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
378 {
379 int i = 0;
380
381 if (!outfile)
382 {
383 fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE);
384 return EXIT_FAILURE;
385 }
386
387 if (args_info->help_given)
388 write_into_file(outfile, "help", 0, 0 );
389 if (args_info->version_given)
390 write_into_file(outfile, "version", 0, 0 );
391 if (args_info->input_given)
392 write_into_file(outfile, "input", args_info->input_orig, 0);
393 if (args_info->output_given)
394 write_into_file(outfile, "output", args_info->output_orig, 0);
395 if (args_info->step_given)
396 write_into_file(outfile, "step", args_info->step_orig, 0);
397 if (args_info->nbins_given)
398 write_into_file(outfile, "nbins", args_info->nbins_orig, 0);
399 if (args_info->nbins_x_given)
400 write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0);
401 if (args_info->nbins_y_given)
402 write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0);
403 if (args_info->nbins_z_given)
404 write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
405 if (args_info->nanglebins_given)
406 write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
407 if (args_info->rcut_given)
408 write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
409 if (args_info->dz_given)
410 write_into_file(outfile, "dz", args_info->dz_orig, 0);
411 if (args_info->length_given)
412 write_into_file(outfile, "length", args_info->length_orig, 0);
413 if (args_info->zlength_given)
414 write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
415 if (args_info->zoffset_given)
416 write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
417 if (args_info->sele1_given)
418 write_into_file(outfile, "sele1", args_info->sele1_orig, 0);
419 if (args_info->sele2_given)
420 write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
421 if (args_info->sele3_given)
422 write_into_file(outfile, "sele3", args_info->sele3_orig, 0);
423 if (args_info->refsele_given)
424 write_into_file(outfile, "refsele", args_info->refsele_orig, 0);
425 if (args_info->comsele_given)
426 write_into_file(outfile, "comsele", args_info->comsele_orig, 0);
427 if (args_info->molname_given)
428 write_into_file(outfile, "molname", args_info->molname_orig, 0);
429 if (args_info->begin_given)
430 write_into_file(outfile, "begin", args_info->begin_orig, 0);
431 if (args_info->end_given)
432 write_into_file(outfile, "end", args_info->end_orig, 0);
433 if (args_info->radius_given)
434 write_into_file(outfile, "radius", args_info->radius_orig, 0);
435 if (args_info->bo_given)
436 write_into_file(outfile, "bo", 0, 0 );
437 if (args_info->bor_given)
438 write_into_file(outfile, "bor", 0, 0 );
439 if (args_info->bad_given)
440 write_into_file(outfile, "bad", 0, 0 );
441 if (args_info->gofr_given)
442 write_into_file(outfile, "gofr", 0, 0 );
443 if (args_info->gofz_given)
444 write_into_file(outfile, "gofz", 0, 0 );
445 if (args_info->r_theta_given)
446 write_into_file(outfile, "r_theta", 0, 0 );
447 if (args_info->r_omega_given)
448 write_into_file(outfile, "r_omega", 0, 0 );
449 if (args_info->r_z_given)
450 write_into_file(outfile, "r_z", 0, 0 );
451 if (args_info->theta_omega_given)
452 write_into_file(outfile, "theta_omega", 0, 0 );
453 if (args_info->gxyz_given)
454 write_into_file(outfile, "gxyz", 0, 0 );
455 if (args_info->twodgofr_given)
456 write_into_file(outfile, "twodgofr", 0, 0 );
457 if (args_info->p2_given)
458 write_into_file(outfile, "p2", 0, 0 );
459 if (args_info->rp2_given)
460 write_into_file(outfile, "rp2", 0, 0 );
461 if (args_info->scd_given)
462 write_into_file(outfile, "scd", 0, 0 );
463 if (args_info->density_given)
464 write_into_file(outfile, "density", 0, 0 );
465 if (args_info->slab_density_given)
466 write_into_file(outfile, "slab_density", 0, 0 );
467 if (args_info->p_angle_given)
468 write_into_file(outfile, "p_angle", 0, 0 );
469 if (args_info->hxy_given)
470 write_into_file(outfile, "hxy", 0, 0 );
471 if (args_info->rho_r_given)
472 write_into_file(outfile, "rho_r", 0, 0 );
473 if (args_info->hullvol_given)
474 write_into_file(outfile, "hullvol", 0, 0 );
475
476
477 i = EXIT_SUCCESS;
478 return i;
479 }
480
481 int
482 cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
483 {
484 FILE *outfile;
485 int i = 0;
486
487 outfile = fopen(filename, "w");
488
489 if (!outfile)
490 {
491 fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
492 return EXIT_FAILURE;
493 }
494
495 i = cmdline_parser_dump(outfile, args_info);
496 fclose (outfile);
497
498 return i;
499 }
500
501 void
502 cmdline_parser_free (struct gengetopt_args_info *args_info)
503 {
504 cmdline_parser_release (args_info);
505 }
506
507 /** @brief replacement of strdup, which is not standard */
508 char *
509 gengetopt_strdup (const char *s)
510 {
511 char *result = NULL;
512 if (!s)
513 return result;
514
515 result = (char*)malloc(strlen(s) + 1);
516 if (result == (char*)0)
517 return (char*)0;
518 strcpy(result, s);
519 return result;
520 }
521
522 static void
523 reset_group_staticProps(struct gengetopt_args_info *args_info)
524 {
525 if (! args_info->staticProps_group_counter)
526 return;
527
528 args_info->bo_given = 0 ;
529 args_info->bor_given = 0 ;
530 args_info->bad_given = 0 ;
531 args_info->gofr_given = 0 ;
532 args_info->gofz_given = 0 ;
533 args_info->r_theta_given = 0 ;
534 args_info->r_omega_given = 0 ;
535 args_info->r_z_given = 0 ;
536 args_info->theta_omega_given = 0 ;
537 args_info->gxyz_given = 0 ;
538 args_info->twodgofr_given = 0 ;
539 args_info->p2_given = 0 ;
540 args_info->rp2_given = 0 ;
541 args_info->scd_given = 0 ;
542 args_info->density_given = 0 ;
543 args_info->slab_density_given = 0 ;
544 args_info->p_angle_given = 0 ;
545 args_info->hxy_given = 0 ;
546 args_info->rho_r_given = 0 ;
547 args_info->hullvol_given = 0 ;
548
549 args_info->staticProps_group_counter = 0;
550 }
551
552 int
553 cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
554 {
555 return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
556 }
557
558 int
559 cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info,
560 struct cmdline_parser_params *params)
561 {
562 int result;
563 result = cmdline_parser_internal (argc, argv, args_info, params, NULL);
564
565 if (result == EXIT_FAILURE)
566 {
567 cmdline_parser_free (args_info);
568 exit (EXIT_FAILURE);
569 }
570
571 return result;
572 }
573
574 int
575 cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
576 {
577 int result;
578 struct cmdline_parser_params params;
579
580 params.override = override;
581 params.initialize = initialize;
582 params.check_required = check_required;
583 params.check_ambiguity = 0;
584 params.print_errors = 1;
585
586 result = cmdline_parser_internal (argc, argv, args_info, &params, NULL);
587
588 if (result == EXIT_FAILURE)
589 {
590 cmdline_parser_free (args_info);
591 exit (EXIT_FAILURE);
592 }
593
594 return result;
595 }
596
597 int
598 cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name)
599 {
600 int result = EXIT_SUCCESS;
601
602 if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
603 result = EXIT_FAILURE;
604
605 if (result == EXIT_FAILURE)
606 {
607 cmdline_parser_free (args_info);
608 exit (EXIT_FAILURE);
609 }
610
611 return result;
612 }
613
614 int
615 cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
616 {
617 int error = 0;
618
619 /* checks for required options */
620 if (! args_info->input_given)
621 {
622 fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : ""));
623 error = 1;
624 }
625
626 if (args_info->staticProps_group_counter == 0)
627 {
628 fprintf (stderr, "%s: %d options of group staticProps were given. One is required.%s\n", prog_name, args_info->staticProps_group_counter, (additional_error ? additional_error : ""));
629 error = 1;
630 }
631
632
633 /* checks for dependences among options */
634
635 return error;
636 }
637
638
639 static char *package_name = 0;
640
641 /**
642 * @brief updates an option
643 * @param field the generic pointer to the field to update
644 * @param orig_field the pointer to the orig field
645 * @param field_given the pointer to the number of occurrence of this option
646 * @param prev_given the pointer to the number of occurrence already seen
647 * @param value the argument for this option (if null no arg was specified)
648 * @param possible_values the possible values for this option (if specified)
649 * @param default_value the default value (in case the option only accepts fixed values)
650 * @param arg_type the type of this option
651 * @param check_ambiguity @see cmdline_parser_params.check_ambiguity
652 * @param override @see cmdline_parser_params.override
653 * @param no_free whether to free a possible previous value
654 * @param multiple_option whether this is a multiple option
655 * @param long_opt the corresponding long option
656 * @param short_opt the corresponding short option (or '-' if none)
657 * @param additional_error possible further error specification
658 */
659 static
660 int update_arg(void *field, char **orig_field,
661 unsigned int *field_given, unsigned int *prev_given,
662 char *value, char *possible_values[], const char *default_value,
663 cmdline_parser_arg_type arg_type,
664 int check_ambiguity, int override,
665 int no_free, int multiple_option,
666 const char *long_opt, char short_opt,
667 const char *additional_error)
668 {
669 char *stop_char = 0;
670 const char *val = value;
671 int found;
672 char **string_field;
673
674 stop_char = 0;
675 found = 0;
676
677 if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given)))
678 {
679 if (short_opt != '-')
680 fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n",
681 package_name, long_opt, short_opt,
682 (additional_error ? additional_error : ""));
683 else
684 fprintf (stderr, "%s: `--%s' option given more than once%s\n",
685 package_name, long_opt,
686 (additional_error ? additional_error : ""));
687 return 1; /* failure */
688 }
689
690
691 if (field_given && *field_given && ! override)
692 return 0;
693 if (prev_given)
694 (*prev_given)++;
695 if (field_given)
696 (*field_given)++;
697 if (possible_values)
698 val = possible_values[found];
699
700 switch(arg_type) {
701 case ARG_INT:
702 if (val) *((int *)field) = strtol (val, &stop_char, 0);
703 break;
704 case ARG_DOUBLE:
705 if (val) *((double *)field) = strtod (val, &stop_char);
706 break;
707 case ARG_STRING:
708 if (val) {
709 string_field = (char **)field;
710 if (!no_free && *string_field)
711 free (*string_field); /* free previous string */
712 *string_field = gengetopt_strdup (val);
713 }
714 break;
715 default:
716 break;
717 };
718
719 /* check numeric conversion */
720 switch(arg_type) {
721 case ARG_INT:
722 case ARG_DOUBLE:
723 if (val && !(stop_char && *stop_char == '\0')) {
724 fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val);
725 return 1; /* failure */
726 }
727 break;
728 default:
729 ;
730 };
731
732 /* store the original value */
733 switch(arg_type) {
734 case ARG_NO:
735 break;
736 default:
737 if (value && orig_field) {
738 if (no_free) {
739 *orig_field = value;
740 } else {
741 if (*orig_field)
742 free (*orig_field); /* free previous string */
743 *orig_field = gengetopt_strdup (value);
744 }
745 }
746 };
747
748 return 0; /* OK */
749 }
750
751
752 int
753 cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
754 struct cmdline_parser_params *params, const char *additional_error)
755 {
756 int c; /* Character of the parsed option. */
757
758 int error = 0;
759 struct gengetopt_args_info local_args_info;
760
761 int override;
762 int initialize;
763 int check_required;
764 int check_ambiguity;
765
766 package_name = argv[0];
767
768 override = params->override;
769 initialize = params->initialize;
770 check_required = params->check_required;
771 check_ambiguity = params->check_ambiguity;
772
773 if (initialize)
774 cmdline_parser_init (args_info);
775
776 cmdline_parser_init (&local_args_info);
777
778 optarg = 0;
779 optind = 0;
780 opterr = params->print_errors;
781 optopt = '?';
782
783 while (1)
784 {
785 int option_index = 0;
786
787 static struct option long_options[] = {
788 { "help", 0, NULL, 'h' },
789 { "version", 0, NULL, 'V' },
790 { "input", 1, NULL, 'i' },
791 { "output", 1, NULL, 'o' },
792 { "step", 1, NULL, 'n' },
793 { "nbins", 1, NULL, 'b' },
794 { "nbins_x", 1, NULL, 'x' },
795 { "nbins_y", 1, NULL, 'y' },
796 { "nbins_z", 1, NULL, 0 },
797 { "nanglebins", 1, NULL, 'a' },
798 { "rcut", 1, NULL, 'c' },
799 { "dz", 1, NULL, 0 },
800 { "length", 1, NULL, 0 },
801 { "zlength", 1, NULL, 0 },
802 { "zoffset", 1, NULL, 'z' },
803 { "sele1", 1, NULL, 0 },
804 { "sele2", 1, NULL, 0 },
805 { "sele3", 1, NULL, 0 },
806 { "refsele", 1, NULL, 0 },
807 { "comsele", 1, NULL, 0 },
808 { "molname", 1, NULL, 0 },
809 { "begin", 1, NULL, 0 },
810 { "end", 1, NULL, 0 },
811 { "radius", 1, NULL, 0 },
812 { "bo", 0, NULL, 0 },
813 { "bor", 0, NULL, 0 },
814 { "bad", 0, NULL, 0 },
815 { "gofr", 0, NULL, 'g' },
816 { "gofz", 0, NULL, 0 },
817 { "r_theta", 0, NULL, 0 },
818 { "r_omega", 0, NULL, 0 },
819 { "r_z", 0, NULL, 0 },
820 { "theta_omega", 0, NULL, 0 },
821 { "gxyz", 0, NULL, 0 },
822 { "twodgofr", 0, NULL, 0 },
823 { "p2", 0, NULL, 'p' },
824 { "rp2", 0, NULL, 0 },
825 { "scd", 0, NULL, 's' },
826 { "density", 0, NULL, 'd' },
827 { "slab_density", 0, NULL, 0 },
828 { "p_angle", 0, NULL, 0 },
829 { "hxy", 0, NULL, 0 },
830 { "rho_r", 0, NULL, 0 },
831 { "hullvol", 0, NULL, 0 },
832 { NULL, 0, NULL, 0 }
833 };
834
835 c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index);
836
837 if (c == -1) break; /* Exit from `while (1)' loop. */
838
839 switch (c)
840 {
841 case 'h': /* Print help and exit. */
842 cmdline_parser_print_help ();
843 cmdline_parser_free (&local_args_info);
844 exit (EXIT_SUCCESS);
845
846 case 'V': /* Print version and exit. */
847 cmdline_parser_print_version ();
848 cmdline_parser_free (&local_args_info);
849 exit (EXIT_SUCCESS);
850
851 case 'i': /* input dump file. */
852
853
854 if (update_arg( (void *)&(args_info->input_arg),
855 &(args_info->input_orig), &(args_info->input_given),
856 &(local_args_info.input_given), optarg, 0, 0, ARG_STRING,
857 check_ambiguity, override, 0, 0,
858 "input", 'i',
859 additional_error))
860 goto failure;
861
862 break;
863 case 'o': /* output file name. */
864
865
866 if (update_arg( (void *)&(args_info->output_arg),
867 &(args_info->output_orig), &(args_info->output_given),
868 &(local_args_info.output_given), optarg, 0, 0, ARG_STRING,
869 check_ambiguity, override, 0, 0,
870 "output", 'o',
871 additional_error))
872 goto failure;
873
874 break;
875 case 'n': /* process every n frame. */
876
877
878 if (update_arg( (void *)&(args_info->step_arg),
879 &(args_info->step_orig), &(args_info->step_given),
880 &(local_args_info.step_given), optarg, 0, "1", ARG_INT,
881 check_ambiguity, override, 0, 0,
882 "step", 'n',
883 additional_error))
884 goto failure;
885
886 break;
887 case 'b': /* number of bins (general purpose). */
888
889
890 if (update_arg( (void *)&(args_info->nbins_arg),
891 &(args_info->nbins_orig), &(args_info->nbins_given),
892 &(local_args_info.nbins_given), optarg, 0, "100", ARG_INT,
893 check_ambiguity, override, 0, 0,
894 "nbins", 'b',
895 additional_error))
896 goto failure;
897
898 break;
899 case 'x': /* number of bins in x axis. */
900
901
902 if (update_arg( (void *)&(args_info->nbins_x_arg),
903 &(args_info->nbins_x_orig), &(args_info->nbins_x_given),
904 &(local_args_info.nbins_x_given), optarg, 0, "100", ARG_INT,
905 check_ambiguity, override, 0, 0,
906 "nbins_x", 'x',
907 additional_error))
908 goto failure;
909
910 break;
911 case 'y': /* number of bins in y axis. */
912
913
914 if (update_arg( (void *)&(args_info->nbins_y_arg),
915 &(args_info->nbins_y_orig), &(args_info->nbins_y_given),
916 &(local_args_info.nbins_y_given), optarg, 0, "100", ARG_INT,
917 check_ambiguity, override, 0, 0,
918 "nbins_y", 'y',
919 additional_error))
920 goto failure;
921
922 break;
923 case 'a': /* number of bins for cos(angle). */
924
925
926 if (update_arg( (void *)&(args_info->nanglebins_arg),
927 &(args_info->nanglebins_orig), &(args_info->nanglebins_given),
928 &(local_args_info.nanglebins_given), optarg, 0, "50", ARG_INT,
929 check_ambiguity, override, 0, 0,
930 "nanglebins", 'a',
931 additional_error))
932 goto failure;
933
934 break;
935 case 'c': /* cutoff radius (rcut). */
936
937
938 if (update_arg( (void *)&(args_info->rcut_arg),
939 &(args_info->rcut_orig), &(args_info->rcut_given),
940 &(local_args_info.rcut_given), optarg, 0, 0, ARG_DOUBLE,
941 check_ambiguity, override, 0, 0,
942 "rcut", 'c',
943 additional_error))
944 goto failure;
945
946 break;
947 case 'z': /* Where to set the zero for the slab_density calculation. */
948
949
950 if (update_arg( (void *)&(args_info->zoffset_arg),
951 &(args_info->zoffset_orig), &(args_info->zoffset_given),
952 &(local_args_info.zoffset_given), optarg, 0, "0", ARG_DOUBLE,
953 check_ambiguity, override, 0, 0,
954 "zoffset", 'z',
955 additional_error))
956 goto failure;
957
958 break;
959 case 'g': /* g(r). */
960
961 if (args_info->staticProps_group_counter && override)
962 reset_group_staticProps (args_info);
963 args_info->staticProps_group_counter += 1;
964
965 if (update_arg( 0 ,
966 0 , &(args_info->gofr_given),
967 &(local_args_info.gofr_given), optarg, 0, 0, ARG_NO,
968 check_ambiguity, override, 0, 0,
969 "gofr", 'g',
970 additional_error))
971 goto failure;
972
973 break;
974 case 'p': /* p2 order parameter (--sele1 and --sele2 must be specified). */
975
976 if (args_info->staticProps_group_counter && override)
977 reset_group_staticProps (args_info);
978 args_info->staticProps_group_counter += 1;
979
980 if (update_arg( 0 ,
981 0 , &(args_info->p2_given),
982 &(local_args_info.p2_given), optarg, 0, 0, ARG_NO,
983 check_ambiguity, override, 0, 0,
984 "p2", 'p',
985 additional_error))
986 goto failure;
987
988 break;
989 case 's': /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified). */
990
991 if (args_info->staticProps_group_counter && override)
992 reset_group_staticProps (args_info);
993 args_info->staticProps_group_counter += 1;
994
995 if (update_arg( 0 ,
996 0 , &(args_info->scd_given),
997 &(local_args_info.scd_given), optarg, 0, 0, ARG_NO,
998 check_ambiguity, override, 0, 0,
999 "scd", 's',
1000 additional_error))
1001 goto failure;
1002
1003 break;
1004 case 'd': /* density plot. */
1005
1006 if (args_info->staticProps_group_counter && override)
1007 reset_group_staticProps (args_info);
1008 args_info->staticProps_group_counter += 1;
1009
1010 if (update_arg( 0 ,
1011 0 , &(args_info->density_given),
1012 &(local_args_info.density_given), optarg, 0, 0, ARG_NO,
1013 check_ambiguity, override, 0, 0,
1014 "density", 'd',
1015 additional_error))
1016 goto failure;
1017
1018 break;
1019
1020 case 0: /* Long option with no short option */
1021 /* number of bins in z axis. */
1022 if (strcmp (long_options[option_index].name, "nbins_z") == 0)
1023 {
1024
1025
1026 if (update_arg( (void *)&(args_info->nbins_z_arg),
1027 &(args_info->nbins_z_orig), &(args_info->nbins_z_given),
1028 &(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT,
1029 check_ambiguity, override, 0, 0,
1030 "nbins_z", '-',
1031 additional_error))
1032 goto failure;
1033
1034 }
1035 /* slab width (dz). */
1036 else if (strcmp (long_options[option_index].name, "dz") == 0)
1037 {
1038
1039
1040 if (update_arg( (void *)&(args_info->dz_arg),
1041 &(args_info->dz_orig), &(args_info->dz_given),
1042 &(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE,
1043 check_ambiguity, override, 0, 0,
1044 "dz", '-',
1045 additional_error))
1046 goto failure;
1047
1048 }
1049 /* maximum length (Defaults to 1/2 smallest length of first frame). */
1050 else if (strcmp (long_options[option_index].name, "length") == 0)
1051 {
1052
1053
1054 if (update_arg( (void *)&(args_info->length_arg),
1055 &(args_info->length_orig), &(args_info->length_given),
1056 &(local_args_info.length_given), optarg, 0, 0, ARG_DOUBLE,
1057 check_ambiguity, override, 0, 0,
1058 "length", '-',
1059 additional_error))
1060 goto failure;
1061
1062 }
1063 /* maximum length (Defaults to 1/2 smallest length of first frame). */
1064 else if (strcmp (long_options[option_index].name, "zlength") == 0)
1065 {
1066
1067
1068 if (update_arg( (void *)&(args_info->zlength_arg),
1069 &(args_info->zlength_orig), &(args_info->zlength_given),
1070 &(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1071 check_ambiguity, override, 0, 0,
1072 "zlength", '-',
1073 additional_error))
1074 goto failure;
1075
1076 }
1077 /* select the first stuntdouble set. */
1078 else if (strcmp (long_options[option_index].name, "sele1") == 0)
1079 {
1080
1081
1082 if (update_arg( (void *)&(args_info->sele1_arg),
1083 &(args_info->sele1_orig), &(args_info->sele1_given),
1084 &(local_args_info.sele1_given), optarg, 0, 0, ARG_STRING,
1085 check_ambiguity, override, 0, 0,
1086 "sele1", '-',
1087 additional_error))
1088 goto failure;
1089
1090 }
1091 /* select the second stuntdouble set. */
1092 else if (strcmp (long_options[option_index].name, "sele2") == 0)
1093 {
1094
1095
1096 if (update_arg( (void *)&(args_info->sele2_arg),
1097 &(args_info->sele2_orig), &(args_info->sele2_given),
1098 &(local_args_info.sele2_given), optarg, 0, 0, ARG_STRING,
1099 check_ambiguity, override, 0, 0,
1100 "sele2", '-',
1101 additional_error))
1102 goto failure;
1103
1104 }
1105 /* select the third stuntdouble set. */
1106 else if (strcmp (long_options[option_index].name, "sele3") == 0)
1107 {
1108
1109
1110 if (update_arg( (void *)&(args_info->sele3_arg),
1111 &(args_info->sele3_orig), &(args_info->sele3_given),
1112 &(local_args_info.sele3_given), optarg, 0, 0, ARG_STRING,
1113 check_ambiguity, override, 0, 0,
1114 "sele3", '-',
1115 additional_error))
1116 goto failure;
1117
1118 }
1119 /* select reference (use and only use with --gxyz). */
1120 else if (strcmp (long_options[option_index].name, "refsele") == 0)
1121 {
1122
1123
1124 if (update_arg( (void *)&(args_info->refsele_arg),
1125 &(args_info->refsele_orig), &(args_info->refsele_given),
1126 &(local_args_info.refsele_given), optarg, 0, 0, ARG_STRING,
1127 check_ambiguity, override, 0, 0,
1128 "refsele", '-',
1129 additional_error))
1130 goto failure;
1131
1132 }
1133 /* select stunt doubles for center-of-mass reference point. */
1134 else if (strcmp (long_options[option_index].name, "comsele") == 0)
1135 {
1136
1137
1138 if (update_arg( (void *)&(args_info->comsele_arg),
1139 &(args_info->comsele_orig), &(args_info->comsele_given),
1140 &(local_args_info.comsele_given), optarg, 0, 0, ARG_STRING,
1141 check_ambiguity, override, 0, 0,
1142 "comsele", '-',
1143 additional_error))
1144 goto failure;
1145
1146 }
1147 /* molecule name. */
1148 else if (strcmp (long_options[option_index].name, "molname") == 0)
1149 {
1150
1151
1152 if (update_arg( (void *)&(args_info->molname_arg),
1153 &(args_info->molname_orig), &(args_info->molname_given),
1154 &(local_args_info.molname_given), optarg, 0, 0, ARG_STRING,
1155 check_ambiguity, override, 0, 0,
1156 "molname", '-',
1157 additional_error))
1158 goto failure;
1159
1160 }
1161 /* begin internal index. */
1162 else if (strcmp (long_options[option_index].name, "begin") == 0)
1163 {
1164
1165
1166 if (update_arg( (void *)&(args_info->begin_arg),
1167 &(args_info->begin_orig), &(args_info->begin_given),
1168 &(local_args_info.begin_given), optarg, 0, 0, ARG_INT,
1169 check_ambiguity, override, 0, 0,
1170 "begin", '-',
1171 additional_error))
1172 goto failure;
1173
1174 }
1175 /* end internal index. */
1176 else if (strcmp (long_options[option_index].name, "end") == 0)
1177 {
1178
1179
1180 if (update_arg( (void *)&(args_info->end_arg),
1181 &(args_info->end_orig), &(args_info->end_given),
1182 &(local_args_info.end_given), optarg, 0, 0, ARG_INT,
1183 check_ambiguity, override, 0, 0,
1184 "end", '-',
1185 additional_error))
1186 goto failure;
1187
1188 }
1189 /* nanoparticle radius. */
1190 else if (strcmp (long_options[option_index].name, "radius") == 0)
1191 {
1192
1193
1194 if (update_arg( (void *)&(args_info->radius_arg),
1195 &(args_info->radius_orig), &(args_info->radius_given),
1196 &(local_args_info.radius_given), optarg, 0, 0, ARG_DOUBLE,
1197 check_ambiguity, override, 0, 0,
1198 "radius", '-',
1199 additional_error))
1200 goto failure;
1201
1202 }
1203 /* bond order parameter (--rcut must be specified). */
1204 else if (strcmp (long_options[option_index].name, "bo") == 0)
1205 {
1206
1207 if (args_info->staticProps_group_counter && override)
1208 reset_group_staticProps (args_info);
1209 args_info->staticProps_group_counter += 1;
1210
1211 if (update_arg( 0 ,
1212 0 , &(args_info->bo_given),
1213 &(local_args_info.bo_given), optarg, 0, 0, ARG_NO,
1214 check_ambiguity, override, 0, 0,
1215 "bo", '-',
1216 additional_error))
1217 goto failure;
1218
1219 }
1220 /* bond order parameter as a function of radius (--rcut must be specified). */
1221 else if (strcmp (long_options[option_index].name, "bor") == 0)
1222 {
1223
1224 if (args_info->staticProps_group_counter && override)
1225 reset_group_staticProps (args_info);
1226 args_info->staticProps_group_counter += 1;
1227
1228 if (update_arg( 0 ,
1229 0 , &(args_info->bor_given),
1230 &(local_args_info.bor_given), optarg, 0, 0, ARG_NO,
1231 check_ambiguity, override, 0, 0,
1232 "bor", '-',
1233 additional_error))
1234 goto failure;
1235
1236 }
1237 /* N(theta) bond angle density within (--rcut must be specified). */
1238 else if (strcmp (long_options[option_index].name, "bad") == 0)
1239 {
1240
1241 if (args_info->staticProps_group_counter && override)
1242 reset_group_staticProps (args_info);
1243 args_info->staticProps_group_counter += 1;
1244
1245 if (update_arg( 0 ,
1246 0 , &(args_info->bad_given),
1247 &(local_args_info.bad_given), optarg, 0, 0, ARG_NO,
1248 check_ambiguity, override, 0, 0,
1249 "bad", '-',
1250 additional_error))
1251 goto failure;
1252
1253 }
1254 /* g(z). */
1255 else if (strcmp (long_options[option_index].name, "gofz") == 0)
1256 {
1257
1258 if (args_info->staticProps_group_counter && override)
1259 reset_group_staticProps (args_info);
1260 args_info->staticProps_group_counter += 1;
1261
1262 if (update_arg( 0 ,
1263 0 , &(args_info->gofz_given),
1264 &(local_args_info.gofz_given), optarg, 0, 0, ARG_NO,
1265 check_ambiguity, override, 0, 0,
1266 "gofz", '-',
1267 additional_error))
1268 goto failure;
1269
1270 }
1271 /* g(r, cos(theta)). */
1272 else if (strcmp (long_options[option_index].name, "r_theta") == 0)
1273 {
1274
1275 if (args_info->staticProps_group_counter && override)
1276 reset_group_staticProps (args_info);
1277 args_info->staticProps_group_counter += 1;
1278
1279 if (update_arg( 0 ,
1280 0 , &(args_info->r_theta_given),
1281 &(local_args_info.r_theta_given), optarg, 0, 0, ARG_NO,
1282 check_ambiguity, override, 0, 0,
1283 "r_theta", '-',
1284 additional_error))
1285 goto failure;
1286
1287 }
1288 /* g(r, cos(omega)). */
1289 else if (strcmp (long_options[option_index].name, "r_omega") == 0)
1290 {
1291
1292 if (args_info->staticProps_group_counter && override)
1293 reset_group_staticProps (args_info);
1294 args_info->staticProps_group_counter += 1;
1295
1296 if (update_arg( 0 ,
1297 0 , &(args_info->r_omega_given),
1298 &(local_args_info.r_omega_given), optarg, 0, 0, ARG_NO,
1299 check_ambiguity, override, 0, 0,
1300 "r_omega", '-',
1301 additional_error))
1302 goto failure;
1303
1304 }
1305 /* g(r, z). */
1306 else if (strcmp (long_options[option_index].name, "r_z") == 0)
1307 {
1308
1309 if (args_info->staticProps_group_counter && override)
1310 reset_group_staticProps (args_info);
1311 args_info->staticProps_group_counter += 1;
1312
1313 if (update_arg( 0 ,
1314 0 , &(args_info->r_z_given),
1315 &(local_args_info.r_z_given), optarg, 0, 0, ARG_NO,
1316 check_ambiguity, override, 0, 0,
1317 "r_z", '-',
1318 additional_error))
1319 goto failure;
1320
1321 }
1322 /* g(cos(theta), cos(omega)). */
1323 else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
1324 {
1325
1326 if (args_info->staticProps_group_counter && override)
1327 reset_group_staticProps (args_info);
1328 args_info->staticProps_group_counter += 1;
1329
1330 if (update_arg( 0 ,
1331 0 , &(args_info->theta_omega_given),
1332 &(local_args_info.theta_omega_given), optarg, 0, 0, ARG_NO,
1333 check_ambiguity, override, 0, 0,
1334 "theta_omega", '-',
1335 additional_error))
1336 goto failure;
1337
1338 }
1339 /* g(x, y, z). */
1340 else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1341 {
1342
1343 if (args_info->staticProps_group_counter && override)
1344 reset_group_staticProps (args_info);
1345 args_info->staticProps_group_counter += 1;
1346
1347 if (update_arg( 0 ,
1348 0 , &(args_info->gxyz_given),
1349 &(local_args_info.gxyz_given), optarg, 0, 0, ARG_NO,
1350 check_ambiguity, override, 0, 0,
1351 "gxyz", '-',
1352 additional_error))
1353 goto failure;
1354
1355 }
1356 /* 2D g(r) (Slab width --dz must be specified). */
1357 else if (strcmp (long_options[option_index].name, "twodgofr") == 0)
1358 {
1359
1360 if (args_info->staticProps_group_counter && override)
1361 reset_group_staticProps (args_info);
1362 args_info->staticProps_group_counter += 1;
1363
1364 if (update_arg( 0 ,
1365 0 , &(args_info->twodgofr_given),
1366 &(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO,
1367 check_ambiguity, override, 0, 0,
1368 "twodgofr", '-',
1369 additional_error))
1370 goto failure;
1371
1372 }
1373 /* rp2 order parameter (--sele1 and --sele2 must be specified). */
1374 else if (strcmp (long_options[option_index].name, "rp2") == 0)
1375 {
1376
1377 if (args_info->staticProps_group_counter && override)
1378 reset_group_staticProps (args_info);
1379 args_info->staticProps_group_counter += 1;
1380
1381 if (update_arg( 0 ,
1382 0 , &(args_info->rp2_given),
1383 &(local_args_info.rp2_given), optarg, 0, 0, ARG_NO,
1384 check_ambiguity, override, 0, 0,
1385 "rp2", '-',
1386 additional_error))
1387 goto failure;
1388
1389 }
1390 /* slab density. */
1391 else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1392 {
1393
1394 if (args_info->staticProps_group_counter && override)
1395 reset_group_staticProps (args_info);
1396 args_info->staticProps_group_counter += 1;
1397
1398 if (update_arg( 0 ,
1399 0 , &(args_info->slab_density_given),
1400 &(local_args_info.slab_density_given), optarg, 0, 0, ARG_NO,
1401 check_ambiguity, override, 0, 0,
1402 "slab_density", '-',
1403 additional_error))
1404 goto failure;
1405
1406 }
1407 /* p(cos(theta)). */
1408 else if (strcmp (long_options[option_index].name, "p_angle") == 0)
1409 {
1410
1411 if (args_info->staticProps_group_counter && override)
1412 reset_group_staticProps (args_info);
1413 args_info->staticProps_group_counter += 1;
1414
1415 if (update_arg( 0 ,
1416 0 , &(args_info->p_angle_given),
1417 &(local_args_info.p_angle_given), optarg, 0, 0, ARG_NO,
1418 check_ambiguity, override, 0, 0,
1419 "p_angle", '-',
1420 additional_error))
1421 goto failure;
1422
1423 }
1424 /* hxy. */
1425 else if (strcmp (long_options[option_index].name, "hxy") == 0)
1426 {
1427
1428 if (args_info->staticProps_group_counter && override)
1429 reset_group_staticProps (args_info);
1430 args_info->staticProps_group_counter += 1;
1431
1432 if (update_arg( 0 ,
1433 0 , &(args_info->hxy_given),
1434 &(local_args_info.hxy_given), optarg, 0, 0, ARG_NO,
1435 check_ambiguity, override, 0, 0,
1436 "hxy", '-',
1437 additional_error))
1438 goto failure;
1439
1440 }
1441 /* rho of R. */
1442 else if (strcmp (long_options[option_index].name, "rho_r") == 0)
1443 {
1444
1445 if (args_info->staticProps_group_counter && override)
1446 reset_group_staticProps (args_info);
1447 args_info->staticProps_group_counter += 1;
1448
1449 if (update_arg( 0 ,
1450 0 , &(args_info->rho_r_given),
1451 &(local_args_info.rho_r_given), optarg, 0, 0, ARG_NO,
1452 check_ambiguity, override, 0, 0,
1453 "rho_r", '-',
1454 additional_error))
1455 goto failure;
1456
1457 }
1458 /* hull volume of nanoparticle. */
1459 else if (strcmp (long_options[option_index].name, "hullvol") == 0)
1460 {
1461
1462 if (args_info->staticProps_group_counter && override)
1463 reset_group_staticProps (args_info);
1464 args_info->staticProps_group_counter += 1;
1465
1466 if (update_arg( 0 ,
1467 0 , &(args_info->hullvol_given),
1468 &(local_args_info.hullvol_given), optarg, 0, 0, ARG_NO,
1469 check_ambiguity, override, 0, 0,
1470 "hullvol", '-',
1471 additional_error))
1472 goto failure;
1473
1474 }
1475
1476 break;
1477 case '?': /* Invalid option. */
1478 /* `getopt_long' already printed an error message. */
1479 goto failure;
1480
1481 default: /* bug: option not considered. */
1482 fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
1483 abort ();
1484 } /* switch */
1485 } /* while */
1486
1487 if (args_info->staticProps_group_counter > 1)
1488 {
1489 fprintf (stderr, "%s: %d options of group staticProps were given. One is required.%s\n", argv[0], args_info->staticProps_group_counter, (additional_error ? additional_error : ""));
1490 error = 1;
1491 }
1492
1493
1494
1495 if (check_required)
1496 {
1497 error += cmdline_parser_required2 (args_info, argv[0], additional_error);
1498 }
1499
1500 cmdline_parser_release (&local_args_info);
1501
1502 if ( error )
1503 return (EXIT_FAILURE);
1504
1505 if (optind < argc)
1506 {
1507 int i = 0 ;
1508 int found_prog_name = 0;
1509 /* whether program name, i.e., argv[0], is in the remaining args
1510 (this may happen with some implementations of getopt,
1511 but surely not with the one included by gengetopt) */
1512
1513 i = optind;
1514 while (i < argc)
1515 if (argv[i++] == argv[0]) {
1516 found_prog_name = 1;
1517 break;
1518 }
1519 i = 0;
1520
1521 args_info->inputs_num = argc - optind - found_prog_name;
1522 args_info->inputs =
1523 (char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ;
1524 while (optind < argc)
1525 if (argv[optind++] != argv[0])
1526 args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ;
1527 }
1528
1529 return 0;
1530
1531 failure:
1532
1533 cmdline_parser_release (&local_args_info);
1534 return (EXIT_FAILURE);
1535 }

Properties

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