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root/OpenMD/trunk/src/applications/dynamicProps/DynamicPropsCmd.cpp
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Comparing trunk/src/applications/dynamicProps/DynamicPropsCmd.c (file contents):
Revision 917 by tim, Fri Mar 24 17:29:07 2006 UTC vs.
Revision 1245 by chuckv, Tue May 27 16:39:06 2008 UTC

# Line 1 | Line 1
1   /*
2 <  File autogenerated by gengetopt version 2.11
2 >  File autogenerated by gengetopt version 2.14
3    generated with the following command:
4 <  /home/maul/gezelter/tim/program/gengetopt-2.11/src/gengetopt -F DynamicPropsCmd
4 >  gengetopt -i DynamicProps.ggo -F DynamicPropsCmd
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 –
12 – #include <stdio.h>
13 – #include <stdlib.h>
14 – #include <string.h>
15 –
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 "DynamicPropsCmd.h"
23  
24 + static
25 + void clear_given (struct gengetopt_args_info *args_info);
26 + static
27 + void clear_args (struct gengetopt_args_info *args_info);
28 +
29 + static int
30 + cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error);
31 +
32 + static int
33 + cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
34 +
35 + static char *
36 + gengetopt_strdup (const char *s);
37 +
38 + static
39 + void clear_given (struct gengetopt_args_info *args_info)
40 + {
41 +  args_info->help_given = 0 ;
42 +  args_info->version_given = 0 ;
43 +  args_info->input_given = 0 ;
44 +  args_info->output_given = 0 ;
45 +  args_info->sele1_given = 0 ;
46 +  args_info->sele2_given = 0 ;
47 +  args_info->order_given = 0 ;
48 +  args_info->rcorr_given = 0 ;
49 +  args_info->vcorr_given = 0 ;
50 +  args_info->dcorr_given = 0 ;
51 +  args_info->lcorr_given = 0 ;
52 +  args_info->r_rcorr_given = 0 ;
53 +  args_info->thetacorr_given = 0 ;
54 +  args_info->drcorr_given = 0 ;
55 +  args_info->helfandEcorr_given = 0 ;
56 +  args_info->dynamicProps_group_counter = 0 ;
57 + }
58 +
59 + static
60 + void clear_args (struct gengetopt_args_info *args_info)
61 + {
62 +  args_info->input_arg = NULL;
63 +  args_info->input_orig = NULL;
64 +  args_info->output_arg = NULL;
65 +  args_info->output_orig = NULL;
66 +  args_info->sele1_arg = NULL;
67 +  args_info->sele1_orig = NULL;
68 +  args_info->sele2_arg = NULL;
69 +  args_info->sele2_orig = NULL;
70 +  args_info->order_orig = NULL;
71 +  
72 + }
73 +
74   void
75   cmdline_parser_print_version (void)
76   {
# Line 32 | Line 81 | cmdline_parser_print_help (void)
81   cmdline_parser_print_help (void)
82   {
83    cmdline_parser_print_version ();
84 <  printf("\n"
85 <  "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
86 <  printf("\n");
87 <  printf("  -h, --help                    Print help and exit\n");
88 <  printf("  -V, --version                 Print version and exit\n");
89 <  printf("  -i, --input=filename          input dump file\n");
90 <  printf("  -o, --output=filename         output file name\n");
91 <  printf("      --sele1=selection script  select first stuntdouble set\n");
92 <  printf("      --sele2=selection script  select second stuntdouble set (if sele2 is not \n                                  set, use script from sele1)\n");
93 <  printf("      --order=INT               Lengendre Polynomial Order\n");
94 <  printf("\n");
95 <  printf(" Group: dynamicProps  an option of this group is required\n");
96 <  printf("  -r, --rcorr                   rmsd\n");
97 <  printf("  -v, --vcorr                   velocity correlation function\n");
98 <  printf("  -d, --dcorr                   dipole correlation function\n");
99 <  printf("  -l, --lcorr                   Lengendre correlation function\n");
84 >  printf("\nUsage: DynamicProps [OPTIONS]...\n\n");
85 >  printf("%s\n","  -h, --help                    Print help and exit");
86 >  printf("%s\n","  -V, --version                 Print version and exit");
87 >  printf("%s\n","  -i, --input=filename          input dump file");
88 >  printf("%s\n","  -o, --output=filename         output file name");
89 >  printf("%s\n","      --sele1=selection script  select first stuntdouble set");
90 >  printf("%s\n","      --sele2=selection script  select second stuntdouble set (if sele2 is not \n                                  set, use script from sele1)");
91 >  printf("%s\n","      --order=INT               Lengendre Polynomial Order");
92 >  printf("%s\n","\n Group: dynamicProps\n   an option of this group is required");
93 >  printf("%s\n","  -r, --rcorr                   rmsd");
94 >  printf("%s\n","  -v, --vcorr                   velocity correlation function");
95 >  printf("%s\n","  -d, --dcorr                   dipole correlation function");
96 >  printf("%s\n","  -l, --lcorr                   Lengendre correlation function");
97 >  printf("%s\n","      --r_rcorr                 Radial rmsd");
98 >  printf("%s\n","      --thetacorr               Angular rmsd");
99 >  printf("%s\n","      --drcorr                  Directional rmsd for particles with unit \n                                  vectors");
100 >  printf("%s\n","      --helfandEcorr            Helfand moment for thermal conductvity");
101 >  
102   }
103  
104 + void
105 + cmdline_parser_init (struct gengetopt_args_info *args_info)
106 + {
107 +  clear_given (args_info);
108 +  clear_args (args_info);
109 + }
110  
111 < static char *gengetopt_strdup (const char *s);
111 > static void
112 > cmdline_parser_release (struct gengetopt_args_info *args_info)
113 > {
114 >  
115 >  if (args_info->input_arg)
116 >    {
117 >      free (args_info->input_arg); /* free previous argument */
118 >      args_info->input_arg = 0;
119 >    }
120 >  if (args_info->input_orig)
121 >    {
122 >      free (args_info->input_orig); /* free previous argument */
123 >      args_info->input_orig = 0;
124 >    }
125 >  if (args_info->output_arg)
126 >    {
127 >      free (args_info->output_arg); /* free previous argument */
128 >      args_info->output_arg = 0;
129 >    }
130 >  if (args_info->output_orig)
131 >    {
132 >      free (args_info->output_orig); /* free previous argument */
133 >      args_info->output_orig = 0;
134 >    }
135 >  if (args_info->sele1_arg)
136 >    {
137 >      free (args_info->sele1_arg); /* free previous argument */
138 >      args_info->sele1_arg = 0;
139 >    }
140 >  if (args_info->sele1_orig)
141 >    {
142 >      free (args_info->sele1_orig); /* free previous argument */
143 >      args_info->sele1_orig = 0;
144 >    }
145 >  if (args_info->sele2_arg)
146 >    {
147 >      free (args_info->sele2_arg); /* free previous argument */
148 >      args_info->sele2_arg = 0;
149 >    }
150 >  if (args_info->sele2_orig)
151 >    {
152 >      free (args_info->sele2_orig); /* free previous argument */
153 >      args_info->sele2_orig = 0;
154 >    }
155 >  if (args_info->order_orig)
156 >    {
157 >      free (args_info->order_orig); /* free previous argument */
158 >      args_info->order_orig = 0;
159 >    }
160 >  
161 >  clear_given (args_info);
162 > }
163  
164 + int
165 + cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
166 + {
167 +  FILE *outfile;
168 +  int i = 0;
169 +
170 +  outfile = fopen(filename, "w");
171 +
172 +  if (!outfile)
173 +    {
174 +      fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
175 +      return EXIT_FAILURE;
176 +    }
177 +
178 +  if (args_info->help_given) {
179 +    fprintf(outfile, "%s\n", "help");
180 +  }
181 +  if (args_info->version_given) {
182 +    fprintf(outfile, "%s\n", "version");
183 +  }
184 +  if (args_info->input_given) {
185 +    if (args_info->input_orig) {
186 +      fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig);
187 +    } else {
188 +      fprintf(outfile, "%s\n", "input");
189 +    }
190 +  }
191 +  if (args_info->output_given) {
192 +    if (args_info->output_orig) {
193 +      fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
194 +    } else {
195 +      fprintf(outfile, "%s\n", "output");
196 +    }
197 +  }
198 +  if (args_info->sele1_given) {
199 +    if (args_info->sele1_orig) {
200 +      fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig);
201 +    } else {
202 +      fprintf(outfile, "%s\n", "sele1");
203 +    }
204 +  }
205 +  if (args_info->sele2_given) {
206 +    if (args_info->sele2_orig) {
207 +      fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig);
208 +    } else {
209 +      fprintf(outfile, "%s\n", "sele2");
210 +    }
211 +  }
212 +  if (args_info->order_given) {
213 +    if (args_info->order_orig) {
214 +      fprintf(outfile, "%s=\"%s\"\n", "order", args_info->order_orig);
215 +    } else {
216 +      fprintf(outfile, "%s\n", "order");
217 +    }
218 +  }
219 +  if (args_info->rcorr_given) {
220 +    fprintf(outfile, "%s\n", "rcorr");
221 +  }
222 +  if (args_info->vcorr_given) {
223 +    fprintf(outfile, "%s\n", "vcorr");
224 +  }
225 +  if (args_info->dcorr_given) {
226 +    fprintf(outfile, "%s\n", "dcorr");
227 +  }
228 +  if (args_info->lcorr_given) {
229 +    fprintf(outfile, "%s\n", "lcorr");
230 +  }
231 +  if (args_info->r_rcorr_given) {
232 +    fprintf(outfile, "%s\n", "r_rcorr");
233 +  }
234 +  if (args_info->thetacorr_given) {
235 +    fprintf(outfile, "%s\n", "thetacorr");
236 +  }
237 +  if (args_info->drcorr_given) {
238 +    fprintf(outfile, "%s\n", "drcorr");
239 +  }
240 +  if (args_info->helfandEcorr_given) {
241 +    fprintf(outfile, "%s\n", "helfandEcorr");
242 +  }
243 +  
244 +  fclose (outfile);
245 +
246 +  i = EXIT_SUCCESS;
247 +  return i;
248 + }
249 +
250 + void
251 + cmdline_parser_free (struct gengetopt_args_info *args_info)
252 + {
253 +  cmdline_parser_release (args_info);
254 + }
255 +
256 +
257   /* gengetopt_strdup() */
258   /* strdup.c replacement of strdup, which is not standard */
259   char *
260   gengetopt_strdup (const char *s)
261   {
262 <  char *result = (char*)malloc(strlen(s) + 1);
262 >  char *result = NULL;
263 >  if (!s)
264 >    return result;
265 >
266 >  result = (char*)malloc(strlen(s) + 1);
267    if (result == (char*)0)
268      return (char*)0;
269    strcpy(result, s);
270    return result;
271   }
272  
273 < int
274 < cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
273 > static void
274 > reset_group_dynamicProps(struct gengetopt_args_info *args_info);
275 >
276 > static void
277 > reset_group_dynamicProps(struct gengetopt_args_info *args_info)
278   {
279 <  int c;        /* Character of the parsed option.  */
280 <  int missing_required_options = 0;
73 <  int dynamicProps_group_counter = 0;
279 >  if (! args_info->dynamicProps_group_counter)
280 >    return;
281    
75 –
76 –  args_info->help_given = 0 ;
77 –  args_info->version_given = 0 ;
78 –  args_info->input_given = 0 ;
79 –  args_info->output_given = 0 ;
80 –  args_info->sele1_given = 0 ;
81 –  args_info->sele2_given = 0 ;
82 –  args_info->order_given = 0 ;
282    args_info->rcorr_given = 0 ;
283    args_info->vcorr_given = 0 ;
284    args_info->dcorr_given = 0 ;
285    args_info->lcorr_given = 0 ;
286 < #define clear_args() { \
287 <  args_info->input_arg = NULL; \
288 <  args_info->output_arg = NULL; \
289 <  args_info->sele1_arg = NULL; \
290 <  args_info->sele2_arg = NULL; \
286 >  args_info->r_rcorr_given = 0 ;
287 >  args_info->thetacorr_given = 0 ;
288 >  args_info->drcorr_given = 0 ;
289 >  args_info->helfandEcorr_given = 0 ;
290 >
291 >  args_info->dynamicProps_group_counter = 0;
292   }
293  
294 <  clear_args();
294 > int
295 > cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
296 > {
297 >  return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
298 > }
299 >
300 > int
301 > cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
302 > {
303 >  int result;
304 >
305 >  result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
306 >
307 >  if (result == EXIT_FAILURE)
308 >    {
309 >      cmdline_parser_free (args_info);
310 >      exit (EXIT_FAILURE);
311 >    }
312 >  
313 >  return result;
314 > }
315 >
316 > int
317 > cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name)
318 > {
319 >  int result = EXIT_SUCCESS;
320 >
321 >  if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
322 >    result = EXIT_FAILURE;
323 >
324 >  if (result == EXIT_FAILURE)
325 >    {
326 >      cmdline_parser_free (args_info);
327 >      exit (EXIT_FAILURE);
328 >    }
329 >  
330 >  return result;
331 > }
332 >
333 > int
334 > cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
335 > {
336 >  int error = 0;
337  
338 +  if (! args_info->input_given)
339 +    {
340 +      fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : ""));
341 +      error = 1;
342 +    }
343 +  if (args_info->dynamicProps_group_counter == 0)
344 +    {
345 +      fprintf (stderr, "%s: %d options of group dynamicProps were given. One is required.%s\n", prog_name, args_info->dynamicProps_group_counter, (additional_error ? additional_error : ""));
346 +      error = 1;
347 +    }
348 +  
349 +
350 +  return error;
351 + }
352 +
353 + int
354 + cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error)
355 + {
356 +  int c;        /* Character of the parsed option.  */
357 +
358 +  int error = 0;
359 +  struct gengetopt_args_info local_args_info;
360 +
361 +  if (initialize)
362 +    cmdline_parser_init (args_info);
363 +
364 +  cmdline_parser_init (&local_args_info);
365 +
366    optarg = 0;
367    optind = 1;
368    opterr = 1;
# Line 115 | Line 385 | cmdline_parser (int argc, char * const *argv, struct g
385          { "vcorr",      0, NULL, 'v' },
386          { "dcorr",      0, NULL, 'd' },
387          { "lcorr",      0, NULL, 'l' },
388 +        { "r_rcorr",    0, NULL, 0 },
389 +        { "thetacorr",  0, NULL, 0 },
390 +        { "drcorr",     0, NULL, 0 },
391 +        { "helfandEcorr",       0, NULL, 0 },
392          { NULL, 0, NULL, 0 }
393        };
394  
# Line 126 | Line 400 | cmdline_parser (int argc, char * const *argv, struct g
400        switch (c)
401          {
402          case 'h':       /* Print help and exit.  */
129 –          clear_args ();
403            cmdline_parser_print_help ();
404 +          cmdline_parser_free (&local_args_info);
405            exit (EXIT_SUCCESS);
406  
407          case 'V':       /* Print version and exit.  */
134 –          clear_args ();
408            cmdline_parser_print_version ();
409 +          cmdline_parser_free (&local_args_info);
410            exit (EXIT_SUCCESS);
411  
412          case 'i':       /* input dump file.  */
413 <          if (args_info->input_given)
413 >          if (local_args_info.input_given)
414              {
415 <              fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE);
416 <              clear_args ();
143 <              exit (EXIT_FAILURE);
415 >              fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
416 >              goto failure;
417              }
418 +          if (args_info->input_given && ! override)
419 +            continue;
420 +          local_args_info.input_given = 1;
421            args_info->input_given = 1;
422 +          if (args_info->input_arg)
423 +            free (args_info->input_arg); /* free previous string */
424            args_info->input_arg = gengetopt_strdup (optarg);
425 +          if (args_info->input_orig)
426 +            free (args_info->input_orig); /* free previous string */
427 +          args_info->input_orig = gengetopt_strdup (optarg);
428            break;
429  
430          case 'o':       /* output file name.  */
431 <          if (args_info->output_given)
431 >          if (local_args_info.output_given)
432              {
433 <              fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE);
434 <              clear_args ();
154 <              exit (EXIT_FAILURE);
433 >              fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
434 >              goto failure;
435              }
436 +          if (args_info->output_given && ! override)
437 +            continue;
438 +          local_args_info.output_given = 1;
439            args_info->output_given = 1;
440 +          if (args_info->output_arg)
441 +            free (args_info->output_arg); /* free previous string */
442            args_info->output_arg = gengetopt_strdup (optarg);
443 +          if (args_info->output_orig)
444 +            free (args_info->output_orig); /* free previous string */
445 +          args_info->output_orig = gengetopt_strdup (optarg);
446            break;
447  
448          case 'r':       /* rmsd.  */
449 <          if (args_info->rcorr_given)
449 >          if (local_args_info.rcorr_given)
450              {
451 <              fprintf (stderr, "%s: `--rcorr' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
452 <              clear_args ();
165 <              exit (EXIT_FAILURE);
451 >              fprintf (stderr, "%s: `--rcorr' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
452 >              goto failure;
453              }
454 +          if (args_info->rcorr_given && ! override)
455 +            continue;
456 +          local_args_info.rcorr_given = 1;
457            args_info->rcorr_given = 1;
458 <          dynamicProps_group_counter += 1;
459 <        break;
458 >          if (args_info->dynamicProps_group_counter && override)
459 >            reset_group_dynamicProps (args_info);
460 >          args_info->dynamicProps_group_counter += 1;
461 >          break;
462  
463          case 'v':       /* velocity correlation function.  */
464 <          if (args_info->vcorr_given)
464 >          if (local_args_info.vcorr_given)
465              {
466 <              fprintf (stderr, "%s: `--vcorr' (`-v') option given more than once\n", CMDLINE_PARSER_PACKAGE);
467 <              clear_args ();
176 <              exit (EXIT_FAILURE);
466 >              fprintf (stderr, "%s: `--vcorr' (`-v') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
467 >              goto failure;
468              }
469 +          if (args_info->vcorr_given && ! override)
470 +            continue;
471 +          local_args_info.vcorr_given = 1;
472            args_info->vcorr_given = 1;
473 <          dynamicProps_group_counter += 1;
474 <        break;
473 >          if (args_info->dynamicProps_group_counter && override)
474 >            reset_group_dynamicProps (args_info);
475 >          args_info->dynamicProps_group_counter += 1;
476 >          break;
477  
478          case 'd':       /* dipole correlation function.  */
479 <          if (args_info->dcorr_given)
479 >          if (local_args_info.dcorr_given)
480              {
481 <              fprintf (stderr, "%s: `--dcorr' (`-d') option given more than once\n", CMDLINE_PARSER_PACKAGE);
482 <              clear_args ();
187 <              exit (EXIT_FAILURE);
481 >              fprintf (stderr, "%s: `--dcorr' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
482 >              goto failure;
483              }
484 +          if (args_info->dcorr_given && ! override)
485 +            continue;
486 +          local_args_info.dcorr_given = 1;
487            args_info->dcorr_given = 1;
488 <          dynamicProps_group_counter += 1;
489 <        break;
488 >          if (args_info->dynamicProps_group_counter && override)
489 >            reset_group_dynamicProps (args_info);
490 >          args_info->dynamicProps_group_counter += 1;
491 >          break;
492  
493          case 'l':       /* Lengendre correlation function.  */
494 <          if (args_info->lcorr_given)
494 >          if (local_args_info.lcorr_given)
495              {
496 <              fprintf (stderr, "%s: `--lcorr' (`-l') option given more than once\n", CMDLINE_PARSER_PACKAGE);
497 <              clear_args ();
198 <              exit (EXIT_FAILURE);
496 >              fprintf (stderr, "%s: `--lcorr' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
497 >              goto failure;
498              }
499 +          if (args_info->lcorr_given && ! override)
500 +            continue;
501 +          local_args_info.lcorr_given = 1;
502            args_info->lcorr_given = 1;
503 <          dynamicProps_group_counter += 1;
504 <        break;
503 >          if (args_info->dynamicProps_group_counter && override)
504 >            reset_group_dynamicProps (args_info);
505 >          args_info->dynamicProps_group_counter += 1;
506 >          break;
507  
508  
509          case 0: /* Long option with no short option */
510            /* select first stuntdouble set.  */
511            if (strcmp (long_options[option_index].name, "sele1") == 0)
512            {
513 <            if (args_info->sele1_given)
513 >            if (local_args_info.sele1_given)
514                {
515 <                fprintf (stderr, "%s: `--sele1' option given more than once\n", CMDLINE_PARSER_PACKAGE);
516 <                clear_args ();
213 <                exit (EXIT_FAILURE);
515 >                fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
516 >                goto failure;
517                }
518 +            if (args_info->sele1_given && ! override)
519 +              continue;
520 +            local_args_info.sele1_given = 1;
521              args_info->sele1_given = 1;
522 +            if (args_info->sele1_arg)
523 +              free (args_info->sele1_arg); /* free previous string */
524              args_info->sele1_arg = gengetopt_strdup (optarg);
525 <            break;
525 >            if (args_info->sele1_orig)
526 >              free (args_info->sele1_orig); /* free previous string */
527 >            args_info->sele1_orig = gengetopt_strdup (optarg);
528            }
219 –          
529            /* select second stuntdouble set (if sele2 is not set, use script from sele1).  */
530            else if (strcmp (long_options[option_index].name, "sele2") == 0)
531            {
532 <            if (args_info->sele2_given)
532 >            if (local_args_info.sele2_given)
533                {
534 <                fprintf (stderr, "%s: `--sele2' option given more than once\n", CMDLINE_PARSER_PACKAGE);
535 <                clear_args ();
227 <                exit (EXIT_FAILURE);
534 >                fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
535 >                goto failure;
536                }
537 +            if (args_info->sele2_given && ! override)
538 +              continue;
539 +            local_args_info.sele2_given = 1;
540              args_info->sele2_given = 1;
541 +            if (args_info->sele2_arg)
542 +              free (args_info->sele2_arg); /* free previous string */
543              args_info->sele2_arg = gengetopt_strdup (optarg);
544 <            break;
544 >            if (args_info->sele2_orig)
545 >              free (args_info->sele2_orig); /* free previous string */
546 >            args_info->sele2_orig = gengetopt_strdup (optarg);
547            }
233 –          
548            /* Lengendre Polynomial Order.  */
549            else if (strcmp (long_options[option_index].name, "order") == 0)
550            {
551 <            if (args_info->order_given)
551 >            if (local_args_info.order_given)
552                {
553 <                fprintf (stderr, "%s: `--order' option given more than once\n", CMDLINE_PARSER_PACKAGE);
554 <                clear_args ();
241 <                exit (EXIT_FAILURE);
553 >                fprintf (stderr, "%s: `--order' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
554 >                goto failure;
555                }
556 +            if (args_info->order_given && ! override)
557 +              continue;
558 +            local_args_info.order_given = 1;
559              args_info->order_given = 1;
560              args_info->order_arg = strtol (optarg,&stop_char,0);
561 +            if (args_info->order_orig)
562 +              free (args_info->order_orig); /* free previous string */
563 +            args_info->order_orig = gengetopt_strdup (optarg);
564 +          }
565 +          /* Radial rmsd.  */
566 +          else if (strcmp (long_options[option_index].name, "r_rcorr") == 0)
567 +          {
568 +            if (local_args_info.r_rcorr_given)
569 +              {
570 +                fprintf (stderr, "%s: `--r_rcorr' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
571 +                goto failure;
572 +              }
573 +            if (args_info->r_rcorr_given && ! override)
574 +              continue;
575 +            local_args_info.r_rcorr_given = 1;
576 +            args_info->r_rcorr_given = 1;
577 +            if (args_info->dynamicProps_group_counter && override)
578 +              reset_group_dynamicProps (args_info);
579 +            args_info->dynamicProps_group_counter += 1;
580              break;
581            }
582 +          /* Angular rmsd.  */
583 +          else if (strcmp (long_options[option_index].name, "thetacorr") == 0)
584 +          {
585 +            if (local_args_info.thetacorr_given)
586 +              {
587 +                fprintf (stderr, "%s: `--thetacorr' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
588 +                goto failure;
589 +              }
590 +            if (args_info->thetacorr_given && ! override)
591 +              continue;
592 +            local_args_info.thetacorr_given = 1;
593 +            args_info->thetacorr_given = 1;
594 +            if (args_info->dynamicProps_group_counter && override)
595 +              reset_group_dynamicProps (args_info);
596 +            args_info->dynamicProps_group_counter += 1;
597 +            break;
598 +          }
599 +          /* Directional rmsd for particles with unit vectors.  */
600 +          else if (strcmp (long_options[option_index].name, "drcorr") == 0)
601 +          {
602 +            if (local_args_info.drcorr_given)
603 +              {
604 +                fprintf (stderr, "%s: `--drcorr' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
605 +                goto failure;
606 +              }
607 +            if (args_info->drcorr_given && ! override)
608 +              continue;
609 +            local_args_info.drcorr_given = 1;
610 +            args_info->drcorr_given = 1;
611 +            if (args_info->dynamicProps_group_counter && override)
612 +              reset_group_dynamicProps (args_info);
613 +            args_info->dynamicProps_group_counter += 1;
614 +            break;
615 +          }
616 +          /* Helfand moment for thermal conductvity.  */
617 +          else if (strcmp (long_options[option_index].name, "helfandEcorr") == 0)
618 +          {
619 +            if (local_args_info.helfandEcorr_given)
620 +              {
621 +                fprintf (stderr, "%s: `--helfandEcorr' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
622 +                goto failure;
623 +              }
624 +            if (args_info->helfandEcorr_given && ! override)
625 +              continue;
626 +            local_args_info.helfandEcorr_given = 1;
627 +            args_info->helfandEcorr_given = 1;
628 +            if (args_info->dynamicProps_group_counter && override)
629 +              reset_group_dynamicProps (args_info);
630 +            args_info->dynamicProps_group_counter += 1;
631 +            break;
632 +          }
633            
634 <
634 >          break;
635          case '?':       /* Invalid option.  */
636            /* `getopt_long' already printed an error message.  */
637 <          exit (EXIT_FAILURE);
637 >          goto failure;
638  
639          default:        /* bug: option not considered.  */
640 <          fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c);
640 >          fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
641            abort ();
642          } /* switch */
643      } /* while */
644  
645 <  if ( dynamicProps_group_counter != 1)
645 >  if (args_info->dynamicProps_group_counter > 1)
646      {
647 <      fprintf (stderr, "%s: %d options of group dynamicProps were given. One is required\n", CMDLINE_PARSER_PACKAGE, dynamicProps_group_counter);
648 <      missing_required_options = 1;
647 >      fprintf (stderr, "%s: %d options of group dynamicProps were given. One is required.%s\n", argv[0], args_info->dynamicProps_group_counter, (additional_error ? additional_error : ""));
648 >      error = 1;
649      }
650    
651  
652 <  if (! args_info->input_given)
652 >
653 >  if (check_required)
654      {
655 <      fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE);
269 <      missing_required_options = 1;
655 >      error += cmdline_parser_required2 (args_info, argv[0], additional_error);
656      }
271 –  if ( missing_required_options )
272 –    exit (EXIT_FAILURE);
657  
658 +  cmdline_parser_release (&local_args_info);
659 +
660 +  if ( error )
661 +    return (EXIT_FAILURE);
662 +
663    return 0;
664 +
665 + failure:
666 +  
667 +  cmdline_parser_release (&local_args_info);
668 +  return (EXIT_FAILURE);
669   }

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