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root/group/trunk/OOPSE-4/src/applications/staticProps/StaticPropsCmd.c
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Comparing trunk/OOPSE-4/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 1995 by tim, Thu Feb 10 22:37:21 2005 UTC vs.
Revision 2763 by xsun, Mon May 22 15:30:42 2006 UTC

# Line 1 | Line 1
1   /*
2 <  File autogenerated by gengetopt version 2.11
2 >  File autogenerated by gengetopt version 2.16
3    generated with the following command:
4 <  /home/maul/gezelter/tim/bin/gengetopt -F StaticPropsCmd
4 >  gengetopt -F StaticPropsCmd
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 "StaticPropsCmd.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->step_given = 0 ;
46 +  args_info->nrbins_given = 0 ;
47 +  args_info->nbins_x_given = 0 ;
48 +  args_info->nbins_y_given = 0 ;
49 +  args_info->nanglebins_given = 0 ;
50 +  args_info->length_given = 0 ;
51 +  args_info->zoffset_given = 0 ;
52 +  args_info->sele1_given = 0 ;
53 +  args_info->sele2_given = 0 ;
54 +  args_info->sele3_given = 0 ;
55 +  args_info->refsele_given = 0 ;
56 +  args_info->molname_given = 0 ;
57 +  args_info->begin_given = 0 ;
58 +  args_info->end_given = 0 ;
59 +  args_info->gofr_given = 0 ;
60 +  args_info->r_theta_given = 0 ;
61 +  args_info->r_omega_given = 0 ;
62 +  args_info->theta_omega_given = 0 ;
63 +  args_info->gxyz_given = 0 ;
64 +  args_info->p2_given = 0 ;
65 +  args_info->scd_given = 0 ;
66 +  args_info->density_given = 0 ;
67 +  args_info->slab_density_given = 0 ;
68 +  args_info->hxy_given = 0 ;
69 +  args_info->staticProps_group_counter = 0 ;
70 + }
71 +
72 + static
73 + void clear_args (struct gengetopt_args_info *args_info)
74 + {
75 +  args_info->input_arg = NULL;
76 +  args_info->input_orig = NULL;
77 +  args_info->output_arg = NULL;
78 +  args_info->output_orig = NULL;
79 +  args_info->step_arg = 1;
80 +  args_info->step_orig = NULL;
81 +  args_info->nrbins_arg = 100;
82 +  args_info->nrbins_orig = NULL;
83 +  args_info->nbins_x_arg = 100;
84 +  args_info->nbins_x_orig = NULL;
85 +  args_info->nbins_y_arg = 100;
86 +  args_info->nbins_y_orig = NULL;
87 +  args_info->nanglebins_arg = 50;
88 +  args_info->nanglebins_orig = NULL;
89 +  args_info->length_orig = NULL;
90 +  args_info->zoffset_arg = 0;
91 +  args_info->zoffset_orig = NULL;
92 +  args_info->sele1_arg = NULL;
93 +  args_info->sele1_orig = NULL;
94 +  args_info->sele2_arg = NULL;
95 +  args_info->sele2_orig = NULL;
96 +  args_info->sele3_arg = NULL;
97 +  args_info->sele3_orig = NULL;
98 +  args_info->refsele_arg = NULL;
99 +  args_info->refsele_orig = NULL;
100 +  args_info->molname_arg = NULL;
101 +  args_info->molname_orig = NULL;
102 +  args_info->begin_orig = NULL;
103 +  args_info->end_orig = NULL;
104 +  
105 + }
106 +
107   void
108   cmdline_parser_print_version (void)
109   {
# Line 32 | Line 114 | cmdline_parser_print_help (void)
114   cmdline_parser_print_help (void)
115   {
116    cmdline_parser_print_version ();
117 <  printf("\n"
118 <  "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
119 <  printf("\n");
120 <  printf("  -h, --help                    Print help and exit\n");
121 <  printf("  -V, --version                 Print version and exit\n");
122 <  printf("  -i, --input=filename          input dump file\n");
123 <  printf("  -o, --output=filename         output file name\n");
124 <  printf("  -n, --step=INT                process every n frame  (default=`1')\n");
125 <  printf("  -r, --nrbins=INT              number of bins for distance  (default=`50')\n");
126 <  printf("  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')\n");
127 <  printf("  -l, --length=DOUBLE           maximum length (Defaults to 1/2 smallest \n                                  length of first frame)\n");
128 <  printf("      --sele1=selection script  select first stuntdouble set\n");
129 <  printf("      --sele2=selection script  select second stuntdouble set\n");
130 <  printf("\n");
131 <  printf(" Group: staticProps  an option of this group is required\n");
132 <  printf("      --gofr                    g(r)\n");
133 <  printf("      --r_theta                 g(r, cos(theta))\n");
134 <  printf("      --r_omega                 g(r, cos(omega))\n");
135 <  printf("      --theta_omega             g(cos(theta), cos(omega))\n");
136 <  printf("      --xyz                     g(x, y, z)\n");
117 >  printf("\nUsage: StaticProps [OPTIONS]...\n\n");
118 >  printf("%s\n","  -h, --help                    Print help and exit");
119 >  printf("%s\n","  -V, --version                 Print version and exit");
120 >  printf("%s\n","  -i, --input=filename          input dump file");
121 >  printf("%s\n","  -o, --output=filename         output file name");
122 >  printf("%s\n","  -n, --step=INT                process every n frame  (default=`1')");
123 >  printf("%s\n","  -r, --nrbins=INT              number of bins for distance  (default=`100')");
124 >  printf("%s\n","  -x, --nbins_x=INT             number of bins in x axis  (default=`100')");
125 >  printf("%s\n","  -y, --nbins_y=INT             number of bins in y axis  (default=`100')");
126 >  printf("%s\n","  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')");
127 >  printf("%s\n","  -l, --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)");
128 >  printf("%s\n","  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')");
129 >  printf("%s\n","      --sele1=selection script  select the first stuntdouble set");
130 >  printf("%s\n","      --sele2=selection script  select the second stuntdouble set");
131 >  printf("%s\n","      --sele3=selection script  select the third stuntdouble set");
132 >  printf("%s\n","      --refsele=selection script\n                                select reference (use and only use with --gxyz)");
133 >  printf("%s\n","      --molname=STRING          molecule name");
134 >  printf("%s\n","      --begin=INT               begin interanl index");
135 >  printf("%s\n","      --end=INT                 end internal index");
136 >  printf("%s\n","\n Group: staticProps\n   an option of this group is required");
137 >  printf("%s\n","      --gofr                    g(r)");
138 >  printf("%s\n","      --r_theta                 g(r, cos(theta))");
139 >  printf("%s\n","      --r_omega                 g(r, cos(omega))");
140 >  printf("%s\n","      --theta_omega             g(cos(theta), cos(omega))");
141 >  printf("%s\n","      --gxyz                    g(x, y, z)");
142 >  printf("%s\n","      --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)");
143 >  printf("%s\n","      --scd                     scd order parameter(either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)");
144 >  printf("%s\n","      --density                 density plot (--sele1 must be specified)");
145 >  printf("%s\n","      --slab_density            slab density (--sele1 must be specified)");
146 >  printf("%s\n","      --hxy                     hxy (--sele1 must be specified)");
147 >  
148   }
149  
150 + void
151 + cmdline_parser_init (struct gengetopt_args_info *args_info)
152 + {
153 +  clear_given (args_info);
154 +  clear_args (args_info);
155 + }
156  
157 < static char *gengetopt_strdup (const char *s);
157 > static void
158 > cmdline_parser_release (struct gengetopt_args_info *args_info)
159 > {
160 >  
161 >  if (args_info->input_arg)
162 >    {
163 >      free (args_info->input_arg); /* free previous argument */
164 >      args_info->input_arg = 0;
165 >    }
166 >  if (args_info->input_orig)
167 >    {
168 >      free (args_info->input_orig); /* free previous argument */
169 >      args_info->input_orig = 0;
170 >    }
171 >  if (args_info->output_arg)
172 >    {
173 >      free (args_info->output_arg); /* free previous argument */
174 >      args_info->output_arg = 0;
175 >    }
176 >  if (args_info->output_orig)
177 >    {
178 >      free (args_info->output_orig); /* free previous argument */
179 >      args_info->output_orig = 0;
180 >    }
181 >  if (args_info->step_orig)
182 >    {
183 >      free (args_info->step_orig); /* free previous argument */
184 >      args_info->step_orig = 0;
185 >    }
186 >  if (args_info->nrbins_orig)
187 >    {
188 >      free (args_info->nrbins_orig); /* free previous argument */
189 >      args_info->nrbins_orig = 0;
190 >    }
191 >  if (args_info->nbins_x_orig)
192 >    {
193 >      free (args_info->nbins_x_orig); /* free previous argument */
194 >      args_info->nbins_x_orig = 0;
195 >    }
196 >  if (args_info->nbins_y_orig)
197 >    {
198 >      free (args_info->nbins_y_orig); /* free previous argument */
199 >      args_info->nbins_y_orig = 0;
200 >    }
201 >  if (args_info->nanglebins_orig)
202 >    {
203 >      free (args_info->nanglebins_orig); /* free previous argument */
204 >      args_info->nanglebins_orig = 0;
205 >    }
206 >  if (args_info->length_orig)
207 >    {
208 >      free (args_info->length_orig); /* free previous argument */
209 >      args_info->length_orig = 0;
210 >    }
211 >  if (args_info->zoffset_orig)
212 >    {
213 >      free (args_info->zoffset_orig); /* free previous argument */
214 >      args_info->zoffset_orig = 0;
215 >    }
216 >  if (args_info->sele1_arg)
217 >    {
218 >      free (args_info->sele1_arg); /* free previous argument */
219 >      args_info->sele1_arg = 0;
220 >    }
221 >  if (args_info->sele1_orig)
222 >    {
223 >      free (args_info->sele1_orig); /* free previous argument */
224 >      args_info->sele1_orig = 0;
225 >    }
226 >  if (args_info->sele2_arg)
227 >    {
228 >      free (args_info->sele2_arg); /* free previous argument */
229 >      args_info->sele2_arg = 0;
230 >    }
231 >  if (args_info->sele2_orig)
232 >    {
233 >      free (args_info->sele2_orig); /* free previous argument */
234 >      args_info->sele2_orig = 0;
235 >    }
236 >  if (args_info->sele3_arg)
237 >    {
238 >      free (args_info->sele3_arg); /* free previous argument */
239 >      args_info->sele3_arg = 0;
240 >    }
241 >  if (args_info->sele3_orig)
242 >    {
243 >      free (args_info->sele3_orig); /* free previous argument */
244 >      args_info->sele3_orig = 0;
245 >    }
246 >  if (args_info->refsele_arg)
247 >    {
248 >      free (args_info->refsele_arg); /* free previous argument */
249 >      args_info->refsele_arg = 0;
250 >    }
251 >  if (args_info->refsele_orig)
252 >    {
253 >      free (args_info->refsele_orig); /* free previous argument */
254 >      args_info->refsele_orig = 0;
255 >    }
256 >  if (args_info->molname_arg)
257 >    {
258 >      free (args_info->molname_arg); /* free previous argument */
259 >      args_info->molname_arg = 0;
260 >    }
261 >  if (args_info->molname_orig)
262 >    {
263 >      free (args_info->molname_orig); /* free previous argument */
264 >      args_info->molname_orig = 0;
265 >    }
266 >  if (args_info->begin_orig)
267 >    {
268 >      free (args_info->begin_orig); /* free previous argument */
269 >      args_info->begin_orig = 0;
270 >    }
271 >  if (args_info->end_orig)
272 >    {
273 >      free (args_info->end_orig); /* free previous argument */
274 >      args_info->end_orig = 0;
275 >    }
276 >  
277 >  clear_given (args_info);
278 > }
279  
280 + int
281 + cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
282 + {
283 +  FILE *outfile;
284 +  int i = 0;
285 +
286 +  outfile = fopen(filename, "w");
287 +
288 +  if (!outfile)
289 +    {
290 +      fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
291 +      return EXIT_FAILURE;
292 +    }
293 +
294 +  if (args_info->help_given) {
295 +    fprintf(outfile, "%s\n", "help");
296 +  }
297 +  if (args_info->version_given) {
298 +    fprintf(outfile, "%s\n", "version");
299 +  }
300 +  if (args_info->input_given) {
301 +    if (args_info->input_orig) {
302 +      fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig);
303 +    } else {
304 +      fprintf(outfile, "%s\n", "input");
305 +    }
306 +  }
307 +  if (args_info->output_given) {
308 +    if (args_info->output_orig) {
309 +      fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
310 +    } else {
311 +      fprintf(outfile, "%s\n", "output");
312 +    }
313 +  }
314 +  if (args_info->step_given) {
315 +    if (args_info->step_orig) {
316 +      fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig);
317 +    } else {
318 +      fprintf(outfile, "%s\n", "step");
319 +    }
320 +  }
321 +  if (args_info->nrbins_given) {
322 +    if (args_info->nrbins_orig) {
323 +      fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig);
324 +    } else {
325 +      fprintf(outfile, "%s\n", "nrbins");
326 +    }
327 +  }
328 +  if (args_info->nbins_x_given) {
329 +    if (args_info->nbins_x_orig) {
330 +      fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig);
331 +    } else {
332 +      fprintf(outfile, "%s\n", "nbins_x");
333 +    }
334 +  }
335 +  if (args_info->nbins_y_given) {
336 +    if (args_info->nbins_y_orig) {
337 +      fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig);
338 +    } else {
339 +      fprintf(outfile, "%s\n", "nbins_y");
340 +    }
341 +  }
342 +  if (args_info->nanglebins_given) {
343 +    if (args_info->nanglebins_orig) {
344 +      fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig);
345 +    } else {
346 +      fprintf(outfile, "%s\n", "nanglebins");
347 +    }
348 +  }
349 +  if (args_info->length_given) {
350 +    if (args_info->length_orig) {
351 +      fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig);
352 +    } else {
353 +      fprintf(outfile, "%s\n", "length");
354 +    }
355 +  }
356 +  if (args_info->zoffset_given) {
357 +    if (args_info->zoffset_orig) {
358 +      fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig);
359 +    } else {
360 +      fprintf(outfile, "%s\n", "zoffset");
361 +    }
362 +  }
363 +  if (args_info->sele1_given) {
364 +    if (args_info->sele1_orig) {
365 +      fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig);
366 +    } else {
367 +      fprintf(outfile, "%s\n", "sele1");
368 +    }
369 +  }
370 +  if (args_info->sele2_given) {
371 +    if (args_info->sele2_orig) {
372 +      fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig);
373 +    } else {
374 +      fprintf(outfile, "%s\n", "sele2");
375 +    }
376 +  }
377 +  if (args_info->sele3_given) {
378 +    if (args_info->sele3_orig) {
379 +      fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig);
380 +    } else {
381 +      fprintf(outfile, "%s\n", "sele3");
382 +    }
383 +  }
384 +  if (args_info->refsele_given) {
385 +    if (args_info->refsele_orig) {
386 +      fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig);
387 +    } else {
388 +      fprintf(outfile, "%s\n", "refsele");
389 +    }
390 +  }
391 +  if (args_info->molname_given) {
392 +    if (args_info->molname_orig) {
393 +      fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig);
394 +    } else {
395 +      fprintf(outfile, "%s\n", "molname");
396 +    }
397 +  }
398 +  if (args_info->begin_given) {
399 +    if (args_info->begin_orig) {
400 +      fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig);
401 +    } else {
402 +      fprintf(outfile, "%s\n", "begin");
403 +    }
404 +  }
405 +  if (args_info->end_given) {
406 +    if (args_info->end_orig) {
407 +      fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig);
408 +    } else {
409 +      fprintf(outfile, "%s\n", "end");
410 +    }
411 +  }
412 +  if (args_info->gofr_given) {
413 +    fprintf(outfile, "%s\n", "gofr");
414 +  }
415 +  if (args_info->r_theta_given) {
416 +    fprintf(outfile, "%s\n", "r_theta");
417 +  }
418 +  if (args_info->r_omega_given) {
419 +    fprintf(outfile, "%s\n", "r_omega");
420 +  }
421 +  if (args_info->theta_omega_given) {
422 +    fprintf(outfile, "%s\n", "theta_omega");
423 +  }
424 +  if (args_info->gxyz_given) {
425 +    fprintf(outfile, "%s\n", "gxyz");
426 +  }
427 +  if (args_info->p2_given) {
428 +    fprintf(outfile, "%s\n", "p2");
429 +  }
430 +  if (args_info->scd_given) {
431 +    fprintf(outfile, "%s\n", "scd");
432 +  }
433 +  if (args_info->density_given) {
434 +    fprintf(outfile, "%s\n", "density");
435 +  }
436 +  if (args_info->slab_density_given) {
437 +    fprintf(outfile, "%s\n", "slab_density");
438 +  }
439 +  if (args_info->hxy_given) {
440 +    fprintf(outfile, "%s\n", "hxy");
441 +  }
442 +  
443 +  fclose (outfile);
444 +
445 +  i = EXIT_SUCCESS;
446 +  return i;
447 + }
448 +
449 + void
450 + cmdline_parser_free (struct gengetopt_args_info *args_info)
451 + {
452 +  cmdline_parser_release (args_info);
453 + }
454 +
455 +
456   /* gengetopt_strdup() */
457   /* strdup.c replacement of strdup, which is not standard */
458   char *
459   gengetopt_strdup (const char *s)
460   {
461 <  char *result = (char*)malloc(strlen(s) + 1);
461 >  char *result = NULL;
462 >  if (!s)
463 >    return result;
464 >
465 >  result = (char*)malloc(strlen(s) + 1);
466    if (result == (char*)0)
467      return (char*)0;
468    strcpy(result, s);
469    return result;
470   }
471  
472 < int
473 < cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
472 > static void
473 > reset_group_staticProps(struct gengetopt_args_info *args_info);
474 >
475 > static void
476 > reset_group_staticProps(struct gengetopt_args_info *args_info)
477   {
478 <  int c;        /* Character of the parsed option.  */
479 <  int missing_required_options = 0;
77 <  int staticProps_group_counter = 0;
478 >  if (! args_info->staticProps_group_counter)
479 >    return;
480    
79 –
80 –  args_info->help_given = 0 ;
81 –  args_info->version_given = 0 ;
82 –  args_info->input_given = 0 ;
83 –  args_info->output_given = 0 ;
84 –  args_info->step_given = 0 ;
85 –  args_info->nrbins_given = 0 ;
86 –  args_info->nanglebins_given = 0 ;
87 –  args_info->length_given = 0 ;
88 –  args_info->sele1_given = 0 ;
89 –  args_info->sele2_given = 0 ;
481    args_info->gofr_given = 0 ;
482    args_info->r_theta_given = 0 ;
483    args_info->r_omega_given = 0 ;
484    args_info->theta_omega_given = 0 ;
485 <  args_info->xyz_given = 0 ;
486 < #define clear_args() { \
487 <  args_info->input_arg = NULL; \
488 <  args_info->output_arg = NULL; \
489 <  args_info->step_arg = 1 ;\
490 <  args_info->nrbins_arg = 50 ;\
491 <  args_info->nanglebins_arg = 50 ;\
492 <  args_info->sele1_arg = NULL; \
102 <  args_info->sele2_arg = NULL; \
485 >  args_info->gxyz_given = 0 ;
486 >  args_info->p2_given = 0 ;
487 >  args_info->scd_given = 0 ;
488 >  args_info->density_given = 0 ;
489 >  args_info->slab_density_given = 0 ;
490 >  args_info->hxy_given = 0 ;
491 >
492 >  args_info->staticProps_group_counter = 0;
493   }
494  
495 <  clear_args();
495 > int
496 > cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
497 > {
498 >  return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
499 > }
500  
501 + int
502 + cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
503 + {
504 +  int result;
505 +
506 +  result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
507 +
508 +  if (result == EXIT_FAILURE)
509 +    {
510 +      cmdline_parser_free (args_info);
511 +      exit (EXIT_FAILURE);
512 +    }
513 +  
514 +  return result;
515 + }
516 +
517 + int
518 + cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name)
519 + {
520 +  int result = EXIT_SUCCESS;
521 +
522 +  if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
523 +    result = EXIT_FAILURE;
524 +
525 +  if (result == EXIT_FAILURE)
526 +    {
527 +      cmdline_parser_free (args_info);
528 +      exit (EXIT_FAILURE);
529 +    }
530 +  
531 +  return result;
532 + }
533 +
534 + int
535 + cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
536 + {
537 +  int error = 0;
538 +
539 +  if (! args_info->input_given)
540 +    {
541 +      fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : ""));
542 +      error = 1;
543 +    }
544 +  if (args_info->staticProps_group_counter == 0)
545 +    {
546 +      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 : ""));
547 +      error = 1;
548 +    }
549 +  
550 +
551 +  return error;
552 + }
553 +
554 + int
555 + 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)
556 + {
557 +  int c;        /* Character of the parsed option.  */
558 +
559 +  int error = 0;
560 +  struct gengetopt_args_info local_args_info;
561 +
562 +  if (initialize)
563 +    cmdline_parser_init (args_info);
564 +
565 +  cmdline_parser_init (&local_args_info);
566 +
567    optarg = 0;
568 <  optind = 1;
568 >  optind = 0;
569    opterr = 1;
570    optopt = '?';
571  
# Line 121 | Line 581 | cmdline_parser (int argc, char * const *argv, struct g
581          { "output",     1, NULL, 'o' },
582          { "step",       1, NULL, 'n' },
583          { "nrbins",     1, NULL, 'r' },
584 +        { "nbins_x",    1, NULL, 'x' },
585 +        { "nbins_y",    1, NULL, 'y' },
586          { "nanglebins", 1, NULL, 'a' },
587          { "length",     1, NULL, 'l' },
588 +        { "zoffset",    1, NULL, 'z' },
589          { "sele1",      1, NULL, 0 },
590          { "sele2",      1, NULL, 0 },
591 +        { "sele3",      1, NULL, 0 },
592 +        { "refsele",    1, NULL, 0 },
593 +        { "molname",    1, NULL, 0 },
594 +        { "begin",      1, NULL, 0 },
595 +        { "end",        1, NULL, 0 },
596          { "gofr",       0, NULL, 0 },
597          { "r_theta",    0, NULL, 0 },
598          { "r_omega",    0, NULL, 0 },
599          { "theta_omega",        0, NULL, 0 },
600 <        { "xyz",        0, NULL, 0 },
600 >        { "gxyz",       0, NULL, 0 },
601 >        { "p2", 0, NULL, 0 },
602 >        { "scd",        0, NULL, 0 },
603 >        { "density",    0, NULL, 0 },
604 >        { "slab_density",       0, NULL, 0 },
605 >        { "hxy",        0, NULL, 0 },
606          { NULL, 0, NULL, 0 }
607        };
608  
609        stop_char = 0;
610 <      c = getopt_long (argc, argv, "hVi:o:n:r:a:l:", long_options, &option_index);
610 >      c = getopt_long (argc, argv, "hVi:o:n:r:x:y:a:l:z:", long_options, &option_index);
611  
612        if (c == -1) break;       /* Exit from `while (1)' loop.  */
613  
614        switch (c)
615          {
616          case 'h':       /* Print help and exit.  */
144 –          clear_args ();
617            cmdline_parser_print_help ();
618 +          cmdline_parser_free (&local_args_info);
619            exit (EXIT_SUCCESS);
620  
621          case 'V':       /* Print version and exit.  */
149 –          clear_args ();
622            cmdline_parser_print_version ();
623 +          cmdline_parser_free (&local_args_info);
624            exit (EXIT_SUCCESS);
625  
626          case 'i':       /* input dump file.  */
627 <          if (args_info->input_given)
627 >          if (local_args_info.input_given)
628              {
629 <              fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE);
630 <              clear_args ();
158 <              exit (EXIT_FAILURE);
629 >              fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
630 >              goto failure;
631              }
632 +          if (args_info->input_given && ! override)
633 +            continue;
634 +          local_args_info.input_given = 1;
635            args_info->input_given = 1;
636 +          if (args_info->input_arg)
637 +            free (args_info->input_arg); /* free previous string */
638            args_info->input_arg = gengetopt_strdup (optarg);
639 +          if (args_info->input_orig)
640 +            free (args_info->input_orig); /* free previous string */
641 +          args_info->input_orig = gengetopt_strdup (optarg);
642            break;
643  
644          case 'o':       /* output file name.  */
645 <          if (args_info->output_given)
645 >          if (local_args_info.output_given)
646              {
647 <              fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE);
648 <              clear_args ();
169 <              exit (EXIT_FAILURE);
647 >              fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
648 >              goto failure;
649              }
650 +          if (args_info->output_given && ! override)
651 +            continue;
652 +          local_args_info.output_given = 1;
653            args_info->output_given = 1;
654 +          if (args_info->output_arg)
655 +            free (args_info->output_arg); /* free previous string */
656            args_info->output_arg = gengetopt_strdup (optarg);
657 +          if (args_info->output_orig)
658 +            free (args_info->output_orig); /* free previous string */
659 +          args_info->output_orig = gengetopt_strdup (optarg);
660            break;
661  
662          case 'n':       /* process every n frame.  */
663 <          if (args_info->step_given)
663 >          if (local_args_info.step_given)
664              {
665 <              fprintf (stderr, "%s: `--step' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE);
666 <              clear_args ();
180 <              exit (EXIT_FAILURE);
665 >              fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
666 >              goto failure;
667              }
668 +          if (args_info->step_given && ! override)
669 +            continue;
670 +          local_args_info.step_given = 1;
671            args_info->step_given = 1;
672 <          args_info->step_arg = strtol (optarg,&stop_char,0);
672 >          args_info->step_arg = strtol (optarg, &stop_char, 0);
673 >          if (!(stop_char && *stop_char == '\0')) {
674 >            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
675 >            goto failure;
676 >          }
677 >          if (args_info->step_orig)
678 >            free (args_info->step_orig); /* free previous string */
679 >          args_info->step_orig = gengetopt_strdup (optarg);
680            break;
681  
682          case 'r':       /* number of bins for distance.  */
683 <          if (args_info->nrbins_given)
683 >          if (local_args_info.nrbins_given)
684              {
685 <              fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
686 <              clear_args ();
191 <              exit (EXIT_FAILURE);
685 >              fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
686 >              goto failure;
687              }
688 +          if (args_info->nrbins_given && ! override)
689 +            continue;
690 +          local_args_info.nrbins_given = 1;
691            args_info->nrbins_given = 1;
692 <          args_info->nrbins_arg = strtol (optarg,&stop_char,0);
692 >          args_info->nrbins_arg = strtol (optarg, &stop_char, 0);
693 >          if (!(stop_char && *stop_char == '\0')) {
694 >            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
695 >            goto failure;
696 >          }
697 >          if (args_info->nrbins_orig)
698 >            free (args_info->nrbins_orig); /* free previous string */
699 >          args_info->nrbins_orig = gengetopt_strdup (optarg);
700            break;
701  
702 +        case 'x':       /* number of bins in x axis.  */
703 +          if (local_args_info.nbins_x_given)
704 +            {
705 +              fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
706 +              goto failure;
707 +            }
708 +          if (args_info->nbins_x_given && ! override)
709 +            continue;
710 +          local_args_info.nbins_x_given = 1;
711 +          args_info->nbins_x_given = 1;
712 +          args_info->nbins_x_arg = strtol (optarg, &stop_char, 0);
713 +          if (!(stop_char && *stop_char == '\0')) {
714 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
715 +            goto failure;
716 +          }
717 +          if (args_info->nbins_x_orig)
718 +            free (args_info->nbins_x_orig); /* free previous string */
719 +          args_info->nbins_x_orig = gengetopt_strdup (optarg);
720 +          break;
721 +
722 +        case 'y':       /* number of bins in y axis.  */
723 +          if (local_args_info.nbins_y_given)
724 +            {
725 +              fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
726 +              goto failure;
727 +            }
728 +          if (args_info->nbins_y_given && ! override)
729 +            continue;
730 +          local_args_info.nbins_y_given = 1;
731 +          args_info->nbins_y_given = 1;
732 +          args_info->nbins_y_arg = strtol (optarg, &stop_char, 0);
733 +          if (!(stop_char && *stop_char == '\0')) {
734 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
735 +            goto failure;
736 +          }
737 +          if (args_info->nbins_y_orig)
738 +            free (args_info->nbins_y_orig); /* free previous string */
739 +          args_info->nbins_y_orig = gengetopt_strdup (optarg);
740 +          break;
741 +
742          case 'a':       /* number of bins for cos(angle).  */
743 <          if (args_info->nanglebins_given)
743 >          if (local_args_info.nanglebins_given)
744              {
745 <              fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once\n", CMDLINE_PARSER_PACKAGE);
746 <              clear_args ();
202 <              exit (EXIT_FAILURE);
745 >              fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
746 >              goto failure;
747              }
748 +          if (args_info->nanglebins_given && ! override)
749 +            continue;
750 +          local_args_info.nanglebins_given = 1;
751            args_info->nanglebins_given = 1;
752 <          args_info->nanglebins_arg = strtol (optarg,&stop_char,0);
752 >          args_info->nanglebins_arg = strtol (optarg, &stop_char, 0);
753 >          if (!(stop_char && *stop_char == '\0')) {
754 >            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
755 >            goto failure;
756 >          }
757 >          if (args_info->nanglebins_orig)
758 >            free (args_info->nanglebins_orig); /* free previous string */
759 >          args_info->nanglebins_orig = gengetopt_strdup (optarg);
760            break;
761  
762          case 'l':       /* maximum length (Defaults to 1/2 smallest length of first frame).  */
763 <          if (args_info->length_given)
763 >          if (local_args_info.length_given)
764              {
765 <              fprintf (stderr, "%s: `--length' (`-l') option given more than once\n", CMDLINE_PARSER_PACKAGE);
766 <              clear_args ();
213 <              exit (EXIT_FAILURE);
765 >              fprintf (stderr, "%s: `--length' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
766 >              goto failure;
767              }
768 +          if (args_info->length_given && ! override)
769 +            continue;
770 +          local_args_info.length_given = 1;
771            args_info->length_given = 1;
772 <          args_info->length_arg = strtod (optarg, NULL);
772 >          args_info->length_arg = strtod (optarg, &stop_char);
773 >          if (!(stop_char && *stop_char == '\0')) {
774 >            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
775 >            goto failure;
776 >          }
777 >          if (args_info->length_orig)
778 >            free (args_info->length_orig); /* free previous string */
779 >          args_info->length_orig = gengetopt_strdup (optarg);
780            break;
781  
782 +        case 'z':       /* Where to set the zero for the slab_density calculation.  */
783 +          if (local_args_info.zoffset_given)
784 +            {
785 +              fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
786 +              goto failure;
787 +            }
788 +          if (args_info->zoffset_given && ! override)
789 +            continue;
790 +          local_args_info.zoffset_given = 1;
791 +          args_info->zoffset_given = 1;
792 +          args_info->zoffset_arg = strtod (optarg, &stop_char);
793 +          if (!(stop_char && *stop_char == '\0')) {
794 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
795 +            goto failure;
796 +          }
797 +          if (args_info->zoffset_orig)
798 +            free (args_info->zoffset_orig); /* free previous string */
799 +          args_info->zoffset_orig = gengetopt_strdup (optarg);
800 +          break;
801  
802 +
803          case 0: /* Long option with no short option */
804 <          /* select first stuntdouble set.  */
804 >          /* select the first stuntdouble set.  */
805            if (strcmp (long_options[option_index].name, "sele1") == 0)
806            {
807 <            if (args_info->sele1_given)
807 >            if (local_args_info.sele1_given)
808                {
809 <                fprintf (stderr, "%s: `--sele1' option given more than once\n", CMDLINE_PARSER_PACKAGE);
810 <                clear_args ();
228 <                exit (EXIT_FAILURE);
809 >                fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
810 >                goto failure;
811                }
812 +            if (args_info->sele1_given && ! override)
813 +              continue;
814 +            local_args_info.sele1_given = 1;
815              args_info->sele1_given = 1;
816 +            if (args_info->sele1_arg)
817 +              free (args_info->sele1_arg); /* free previous string */
818              args_info->sele1_arg = gengetopt_strdup (optarg);
819 <            break;
819 >            if (args_info->sele1_orig)
820 >              free (args_info->sele1_orig); /* free previous string */
821 >            args_info->sele1_orig = gengetopt_strdup (optarg);
822            }
823 <          
235 <          /* select second stuntdouble set.  */
823 >          /* select the second stuntdouble set.  */
824            else if (strcmp (long_options[option_index].name, "sele2") == 0)
825            {
826 <            if (args_info->sele2_given)
826 >            if (local_args_info.sele2_given)
827                {
828 <                fprintf (stderr, "%s: `--sele2' option given more than once\n", CMDLINE_PARSER_PACKAGE);
829 <                clear_args ();
242 <                exit (EXIT_FAILURE);
828 >                fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
829 >                goto failure;
830                }
831 +            if (args_info->sele2_given && ! override)
832 +              continue;
833 +            local_args_info.sele2_given = 1;
834              args_info->sele2_given = 1;
835 +            if (args_info->sele2_arg)
836 +              free (args_info->sele2_arg); /* free previous string */
837              args_info->sele2_arg = gengetopt_strdup (optarg);
838 <            break;
838 >            if (args_info->sele2_orig)
839 >              free (args_info->sele2_orig); /* free previous string */
840 >            args_info->sele2_orig = gengetopt_strdup (optarg);
841            }
842 <          
843 <          /* g(r).  */
250 <          else if (strcmp (long_options[option_index].name, "gofr") == 0)
842 >          /* select the third stuntdouble set.  */
843 >          else if (strcmp (long_options[option_index].name, "sele3") == 0)
844            {
845 <            if (args_info->gofr_given)
845 >            if (local_args_info.sele3_given)
846                {
847 <                fprintf (stderr, "%s: `--gofr' option given more than once\n", CMDLINE_PARSER_PACKAGE);
848 <                clear_args ();
256 <                exit (EXIT_FAILURE);
847 >                fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
848 >                goto failure;
849                }
850 <            args_info->gofr_given = 1; staticProps_group_counter += 1;
851 <          
850 >            if (args_info->sele3_given && ! override)
851 >              continue;
852 >            local_args_info.sele3_given = 1;
853 >            args_info->sele3_given = 1;
854 >            if (args_info->sele3_arg)
855 >              free (args_info->sele3_arg); /* free previous string */
856 >            args_info->sele3_arg = gengetopt_strdup (optarg);
857 >            if (args_info->sele3_orig)
858 >              free (args_info->sele3_orig); /* free previous string */
859 >            args_info->sele3_orig = gengetopt_strdup (optarg);
860 >          }
861 >          /* select reference (use and only use with --gxyz).  */
862 >          else if (strcmp (long_options[option_index].name, "refsele") == 0)
863 >          {
864 >            if (local_args_info.refsele_given)
865 >              {
866 >                fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
867 >                goto failure;
868 >              }
869 >            if (args_info->refsele_given && ! override)
870 >              continue;
871 >            local_args_info.refsele_given = 1;
872 >            args_info->refsele_given = 1;
873 >            if (args_info->refsele_arg)
874 >              free (args_info->refsele_arg); /* free previous string */
875 >            args_info->refsele_arg = gengetopt_strdup (optarg);
876 >            if (args_info->refsele_orig)
877 >              free (args_info->refsele_orig); /* free previous string */
878 >            args_info->refsele_orig = gengetopt_strdup (optarg);
879 >          }
880 >          /* molecule name.  */
881 >          else if (strcmp (long_options[option_index].name, "molname") == 0)
882 >          {
883 >            if (local_args_info.molname_given)
884 >              {
885 >                fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
886 >                goto failure;
887 >              }
888 >            if (args_info->molname_given && ! override)
889 >              continue;
890 >            local_args_info.molname_given = 1;
891 >            args_info->molname_given = 1;
892 >            if (args_info->molname_arg)
893 >              free (args_info->molname_arg); /* free previous string */
894 >            args_info->molname_arg = gengetopt_strdup (optarg);
895 >            if (args_info->molname_orig)
896 >              free (args_info->molname_orig); /* free previous string */
897 >            args_info->molname_orig = gengetopt_strdup (optarg);
898 >          }
899 >          /* begin interanl index.  */
900 >          else if (strcmp (long_options[option_index].name, "begin") == 0)
901 >          {
902 >            if (local_args_info.begin_given)
903 >              {
904 >                fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
905 >                goto failure;
906 >              }
907 >            if (args_info->begin_given && ! override)
908 >              continue;
909 >            local_args_info.begin_given = 1;
910 >            args_info->begin_given = 1;
911 >            args_info->begin_arg = strtol (optarg, &stop_char, 0);
912 >            if (!(stop_char && *stop_char == '\0')) {
913 >              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
914 >              goto failure;
915 >            }
916 >            if (args_info->begin_orig)
917 >              free (args_info->begin_orig); /* free previous string */
918 >            args_info->begin_orig = gengetopt_strdup (optarg);
919 >          }
920 >          /* end internal index.  */
921 >          else if (strcmp (long_options[option_index].name, "end") == 0)
922 >          {
923 >            if (local_args_info.end_given)
924 >              {
925 >                fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
926 >                goto failure;
927 >              }
928 >            if (args_info->end_given && ! override)
929 >              continue;
930 >            local_args_info.end_given = 1;
931 >            args_info->end_given = 1;
932 >            args_info->end_arg = strtol (optarg, &stop_char, 0);
933 >            if (!(stop_char && *stop_char == '\0')) {
934 >              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
935 >              goto failure;
936 >            }
937 >            if (args_info->end_orig)
938 >              free (args_info->end_orig); /* free previous string */
939 >            args_info->end_orig = gengetopt_strdup (optarg);
940 >          }
941 >          /* g(r).  */
942 >          else if (strcmp (long_options[option_index].name, "gofr") == 0)
943 >          {
944 >            if (local_args_info.gofr_given)
945 >              {
946 >                fprintf (stderr, "%s: `--gofr' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
947 >                goto failure;
948 >              }
949 >            if (args_info->gofr_given && ! override)
950 >              continue;
951 >            local_args_info.gofr_given = 1;
952 >            args_info->gofr_given = 1;
953 >            if (args_info->staticProps_group_counter && override)
954 >              reset_group_staticProps (args_info);
955 >            args_info->staticProps_group_counter += 1;
956              break;
957            }
262 –          
958            /* g(r, cos(theta)).  */
959            else if (strcmp (long_options[option_index].name, "r_theta") == 0)
960            {
961 <            if (args_info->r_theta_given)
961 >            if (local_args_info.r_theta_given)
962                {
963 <                fprintf (stderr, "%s: `--r_theta' option given more than once\n", CMDLINE_PARSER_PACKAGE);
964 <                clear_args ();
270 <                exit (EXIT_FAILURE);
963 >                fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
964 >                goto failure;
965                }
966 <            args_info->r_theta_given = 1; staticProps_group_counter += 1;
967 <          
966 >            if (args_info->r_theta_given && ! override)
967 >              continue;
968 >            local_args_info.r_theta_given = 1;
969 >            args_info->r_theta_given = 1;
970 >            if (args_info->staticProps_group_counter && override)
971 >              reset_group_staticProps (args_info);
972 >            args_info->staticProps_group_counter += 1;
973              break;
974            }
276 –          
975            /* g(r, cos(omega)).  */
976            else if (strcmp (long_options[option_index].name, "r_omega") == 0)
977            {
978 <            if (args_info->r_omega_given)
978 >            if (local_args_info.r_omega_given)
979                {
980 <                fprintf (stderr, "%s: `--r_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
981 <                clear_args ();
284 <                exit (EXIT_FAILURE);
980 >                fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
981 >                goto failure;
982                }
983 <            args_info->r_omega_given = 1; staticProps_group_counter += 1;
984 <          
983 >            if (args_info->r_omega_given && ! override)
984 >              continue;
985 >            local_args_info.r_omega_given = 1;
986 >            args_info->r_omega_given = 1;
987 >            if (args_info->staticProps_group_counter && override)
988 >              reset_group_staticProps (args_info);
989 >            args_info->staticProps_group_counter += 1;
990              break;
991            }
290 –          
992            /* g(cos(theta), cos(omega)).  */
993            else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
994            {
995 <            if (args_info->theta_omega_given)
995 >            if (local_args_info.theta_omega_given)
996                {
997 <                fprintf (stderr, "%s: `--theta_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
998 <                clear_args ();
298 <                exit (EXIT_FAILURE);
997 >                fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
998 >                goto failure;
999                }
1000 <            args_info->theta_omega_given = 1; staticProps_group_counter += 1;
1001 <          
1000 >            if (args_info->theta_omega_given && ! override)
1001 >              continue;
1002 >            local_args_info.theta_omega_given = 1;
1003 >            args_info->theta_omega_given = 1;
1004 >            if (args_info->staticProps_group_counter && override)
1005 >              reset_group_staticProps (args_info);
1006 >            args_info->staticProps_group_counter += 1;
1007              break;
1008            }
304 –          
1009            /* g(x, y, z).  */
1010 <          else if (strcmp (long_options[option_index].name, "xyz") == 0)
1010 >          else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1011            {
1012 <            if (args_info->xyz_given)
1012 >            if (local_args_info.gxyz_given)
1013                {
1014 <                fprintf (stderr, "%s: `--xyz' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1015 <                clear_args ();
312 <                exit (EXIT_FAILURE);
1014 >                fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1015 >                goto failure;
1016                }
1017 <            args_info->xyz_given = 1; staticProps_group_counter += 1;
1018 <          
1017 >            if (args_info->gxyz_given && ! override)
1018 >              continue;
1019 >            local_args_info.gxyz_given = 1;
1020 >            args_info->gxyz_given = 1;
1021 >            if (args_info->staticProps_group_counter && override)
1022 >              reset_group_staticProps (args_info);
1023 >            args_info->staticProps_group_counter += 1;
1024              break;
1025            }
1026 +          /* p2 order parameter (--sele1 and --sele2 must be specified).  */
1027 +          else if (strcmp (long_options[option_index].name, "p2") == 0)
1028 +          {
1029 +            if (local_args_info.p2_given)
1030 +              {
1031 +                fprintf (stderr, "%s: `--p2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1032 +                goto failure;
1033 +              }
1034 +            if (args_info->p2_given && ! override)
1035 +              continue;
1036 +            local_args_info.p2_given = 1;
1037 +            args_info->p2_given = 1;
1038 +            if (args_info->staticProps_group_counter && override)
1039 +              reset_group_staticProps (args_info);
1040 +            args_info->staticProps_group_counter += 1;
1041 +            break;
1042 +          }
1043 +          /* scd order parameter(either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
1044 +          else if (strcmp (long_options[option_index].name, "scd") == 0)
1045 +          {
1046 +            if (local_args_info.scd_given)
1047 +              {
1048 +                fprintf (stderr, "%s: `--scd' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1049 +                goto failure;
1050 +              }
1051 +            if (args_info->scd_given && ! override)
1052 +              continue;
1053 +            local_args_info.scd_given = 1;
1054 +            args_info->scd_given = 1;
1055 +            if (args_info->staticProps_group_counter && override)
1056 +              reset_group_staticProps (args_info);
1057 +            args_info->staticProps_group_counter += 1;
1058 +            break;
1059 +          }
1060 +          /* density plot (--sele1 must be specified).  */
1061 +          else if (strcmp (long_options[option_index].name, "density") == 0)
1062 +          {
1063 +            if (local_args_info.density_given)
1064 +              {
1065 +                fprintf (stderr, "%s: `--density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1066 +                goto failure;
1067 +              }
1068 +            if (args_info->density_given && ! override)
1069 +              continue;
1070 +            local_args_info.density_given = 1;
1071 +            args_info->density_given = 1;
1072 +            if (args_info->staticProps_group_counter && override)
1073 +              reset_group_staticProps (args_info);
1074 +            args_info->staticProps_group_counter += 1;
1075 +            break;
1076 +          }
1077 +          /* slab density (--sele1 must be specified).  */
1078 +          else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1079 +          {
1080 +            if (local_args_info.slab_density_given)
1081 +              {
1082 +                fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1083 +                goto failure;
1084 +              }
1085 +            if (args_info->slab_density_given && ! override)
1086 +              continue;
1087 +            local_args_info.slab_density_given = 1;
1088 +            args_info->slab_density_given = 1;
1089 +            if (args_info->staticProps_group_counter && override)
1090 +              reset_group_staticProps (args_info);
1091 +            args_info->staticProps_group_counter += 1;
1092 +            break;
1093 +          }
1094 +          /* hxy (--sele1 must be specified).  */
1095 +          else if (strcmp (long_options[option_index].name, "hxy") == 0)
1096 +          {
1097 +            if (local_args_info.hxy_given)
1098 +              {
1099 +                fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1100 +                goto failure;
1101 +              }
1102 +            if (args_info->hxy_given && ! override)
1103 +              continue;
1104 +            local_args_info.hxy_given = 1;
1105 +            args_info->hxy_given = 1;
1106 +            if (args_info->staticProps_group_counter && override)
1107 +              reset_group_staticProps (args_info);
1108 +            args_info->staticProps_group_counter += 1;
1109 +            break;
1110 +          }
1111            
1112 <
1112 >          break;
1113          case '?':       /* Invalid option.  */
1114            /* `getopt_long' already printed an error message.  */
1115 <          exit (EXIT_FAILURE);
1115 >          goto failure;
1116  
1117          default:        /* bug: option not considered.  */
1118 <          fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c);
1118 >          fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
1119            abort ();
1120          } /* switch */
1121      } /* while */
1122  
1123 <  if ( staticProps_group_counter != 1)
1123 >  if (args_info->staticProps_group_counter > 1)
1124      {
1125 <      fprintf (stderr, "%s: %d options of group staticProps were given. One is required\n", CMDLINE_PARSER_PACKAGE, staticProps_group_counter);
1126 <      missing_required_options = 1;
1125 >      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 : ""));
1126 >      error = 1;
1127      }
1128    
1129  
1130 <  if (! args_info->input_given)
1130 >
1131 >  if (check_required)
1132      {
1133 <      fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE);
340 <      missing_required_options = 1;
1133 >      error += cmdline_parser_required2 (args_info, argv[0], additional_error);
1134      }
342 –  if ( missing_required_options )
343 –    exit (EXIT_FAILURE);
1135  
1136 +  cmdline_parser_release (&local_args_info);
1137 +
1138 +  if ( error )
1139 +    return (EXIT_FAILURE);
1140 +
1141    return 0;
1142 +
1143 + failure:
1144 +  
1145 +  cmdline_parser_release (&local_args_info);
1146 +  return (EXIT_FAILURE);
1147   }

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