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root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.cpp
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Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 543 by tim, Thu May 26 22:45:00 2005 UTC vs.
Revision 955 by xsun, Fri May 12 21:34:43 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 -i StaticProps.ggo -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=`100')\n");
126 <  printf("  -a, --nanglebins=INT            number of bins for cos(angle)  (default=\n                                    `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("      --refsele=selection script  select reference (use and only use with \n                                    --gxyz)\n");
131 <  printf("\n");
132 <  printf(" Group: staticProps  an option of this group is required\n");
133 <  printf("      --gofr                      g(r)\n");
134 <  printf("      --r_theta                   g(r, cos(theta))\n");
135 <  printf("      --r_omega                   g(r, cos(omega))\n");
136 <  printf("      --theta_omega               g(cos(theta), cos(omega))\n");
137 <  printf("      --gxyz                      g(x, y, z)\n");
138 <  printf("      --p2                        p2 order parameter\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","  -x,  --nbins_x=INT              number of bins in x axis  (default=`100')");
124 >  printf("%s\n","  -y , --nbins_y=INT              number of bins in y axis  (default=`100')");
125 >   printf("%s\n","  -r, --nrbins=INT              number of bins for distance  (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 >        
202 >  if (args_info->nanglebins_orig)
203 >    {
204 >      free (args_info->nanglebins_orig); /* free previous argument */
205 >      args_info->nanglebins_orig = 0;
206 >    }
207 >  if (args_info->length_orig)
208 >    {
209 >      free (args_info->length_orig); /* free previous argument */
210 >      args_info->length_orig = 0;
211 >    }
212 >  if (args_info->zoffset_orig)
213 >    {
214 >      free (args_info->zoffset_orig); /* free previous argument */
215 >      args_info->zoffset_orig = 0;
216 >    }
217 >  if (args_info->sele1_arg)
218 >    {
219 >      free (args_info->sele1_arg); /* free previous argument */
220 >      args_info->sele1_arg = 0;
221 >    }
222 >  if (args_info->sele1_orig)
223 >    {
224 >      free (args_info->sele1_orig); /* free previous argument */
225 >      args_info->sele1_orig = 0;
226 >    }
227 >  if (args_info->sele2_arg)
228 >    {
229 >      free (args_info->sele2_arg); /* free previous argument */
230 >      args_info->sele2_arg = 0;
231 >    }
232 >  if (args_info->sele2_orig)
233 >    {
234 >      free (args_info->sele2_orig); /* free previous argument */
235 >      args_info->sele2_orig = 0;
236 >    }
237 >  if (args_info->sele3_arg)
238 >    {
239 >      free (args_info->sele3_arg); /* free previous argument */
240 >      args_info->sele3_arg = 0;
241 >    }
242 >  if (args_info->sele3_orig)
243 >    {
244 >      free (args_info->sele3_orig); /* free previous argument */
245 >      args_info->sele3_orig = 0;
246 >    }
247 >  if (args_info->refsele_arg)
248 >    {
249 >      free (args_info->refsele_arg); /* free previous argument */
250 >      args_info->refsele_arg = 0;
251 >    }
252 >  if (args_info->refsele_orig)
253 >    {
254 >      free (args_info->refsele_orig); /* free previous argument */
255 >      args_info->refsele_orig = 0;
256 >    }
257 >  if (args_info->molname_arg)
258 >    {
259 >      free (args_info->molname_arg); /* free previous argument */
260 >      args_info->molname_arg = 0;
261 >    }
262 >  if (args_info->molname_orig)
263 >    {
264 >      free (args_info->molname_orig); /* free previous argument */
265 >      args_info->molname_orig = 0;
266 >    }
267 >  if (args_info->begin_orig)
268 >    {
269 >      free (args_info->begin_orig); /* free previous argument */
270 >      args_info->begin_orig = 0;
271 >    }
272 >  if (args_info->end_orig)
273 >    {
274 >      free (args_info->end_orig); /* free previous argument */
275 >      args_info->end_orig = 0;
276 >    }
277 >  
278 >  clear_given (args_info);
279 > }
280 >
281 > int
282 > cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
283 > {
284 >  FILE *outfile;
285 >  int i = 0;
286 >
287 >  outfile = fopen(filename, "w");
288 >
289 >  if (!outfile)
290 >    {
291 >      fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
292 >      return EXIT_FAILURE;
293 >    }
294 >
295 >  if (args_info->help_given) {
296 >    fprintf(outfile, "%s\n", "help");
297 >  }
298 >  if (args_info->version_given) {
299 >    fprintf(outfile, "%s\n", "version");
300 >  }
301 >  if (args_info->input_given) {
302 >    if (args_info->input_orig) {
303 >      fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig);
304 >    } else {
305 >      fprintf(outfile, "%s\n", "input");
306 >    }
307 >  }
308 >  if (args_info->output_given) {
309 >    if (args_info->output_orig) {
310 >      fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
311 >    } else {
312 >      fprintf(outfile, "%s\n", "output");
313 >    }
314 >  }
315 >  if (args_info->step_given) {
316 >    if (args_info->step_orig) {
317 >      fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig);
318 >    } else {
319 >      fprintf(outfile, "%s\n", "step");
320 >    }
321 >  }
322 >  if (args_info->nrbins_given) {
323 >    if (args_info->nrbins_orig) {
324 >      fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig);
325 >    } else {
326 >      fprintf(outfile, "%s\n", "nrbins");
327 >    }
328 >  }
329 >  if (args_info->nbins_x_given) {
330 >    if (args_info->nbins_x_orig) {
331 >      fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig);
332 >    } else {
333 >      fprintf(outfile, "%s\n", "nbins_x");
334 >    }
335 >  }
336 >  if (args_info->nbins_y_given) {
337 >    if (args_info->nbins_y_orig) {
338 >      fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig);
339 >    } else {
340 >      fprintf(outfile, "%s\n", "nbins_y");
341 >    }
342 >  }
343 >  if (args_info->nanglebins_given) {
344 >    if (args_info->nanglebins_orig) {
345 >      fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig);
346 >    } else {
347 >      fprintf(outfile, "%s\n", "nanglebins");
348 >    }
349 >  }
350 >  if (args_info->length_given) {
351 >    if (args_info->length_orig) {
352 >      fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig);
353 >    } else {
354 >      fprintf(outfile, "%s\n", "length");
355 >    }
356 >  }
357 >  if (args_info->zoffset_given) {
358 >    if (args_info->zoffset_orig) {
359 >      fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig);
360 >    } else {
361 >      fprintf(outfile, "%s\n", "zoffset");
362 >    }
363 >  }
364 >  if (args_info->sele1_given) {
365 >    if (args_info->sele1_orig) {
366 >      fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig);
367 >    } else {
368 >      fprintf(outfile, "%s\n", "sele1");
369 >    }
370 >  }
371 >  if (args_info->sele2_given) {
372 >    if (args_info->sele2_orig) {
373 >      fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig);
374 >    } else {
375 >      fprintf(outfile, "%s\n", "sele2");
376 >    }
377 >  }
378 >  if (args_info->sele3_given) {
379 >    if (args_info->sele3_orig) {
380 >      fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig);
381 >    } else {
382 >      fprintf(outfile, "%s\n", "sele3");
383 >    }
384 >  }
385 >  if (args_info->refsele_given) {
386 >    if (args_info->refsele_orig) {
387 >      fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig);
388 >    } else {
389 >      fprintf(outfile, "%s\n", "refsele");
390 >    }
391 >  }
392 >  if (args_info->molname_given) {
393 >    if (args_info->molname_orig) {
394 >      fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig);
395 >    } else {
396 >      fprintf(outfile, "%s\n", "molname");
397 >    }
398 >  }
399 >  if (args_info->begin_given) {
400 >    if (args_info->begin_orig) {
401 >      fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig);
402 >    } else {
403 >      fprintf(outfile, "%s\n", "begin");
404 >    }
405 >  }
406 >  if (args_info->end_given) {
407 >    if (args_info->end_orig) {
408 >      fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig);
409 >    } else {
410 >      fprintf(outfile, "%s\n", "end");
411 >    }
412 >  }
413 >  if (args_info->gofr_given) {
414 >    fprintf(outfile, "%s\n", "gofr");
415 >  }
416 >  if (args_info->r_theta_given) {
417 >    fprintf(outfile, "%s\n", "r_theta");
418 >  }
419 >  if (args_info->r_omega_given) {
420 >    fprintf(outfile, "%s\n", "r_omega");
421 >  }
422 >  if (args_info->theta_omega_given) {
423 >    fprintf(outfile, "%s\n", "theta_omega");
424 >  }
425 >  if (args_info->gxyz_given) {
426 >    fprintf(outfile, "%s\n", "gxyz");
427 >  }
428 >  if (args_info->p2_given) {
429 >    fprintf(outfile, "%s\n", "p2");
430 >  }
431 >  if (args_info->scd_given) {
432 >    fprintf(outfile, "%s\n", "scd");
433 >  }
434 >  if (args_info->density_given) {
435 >    fprintf(outfile, "%s\n", "density");
436 >  }
437 >  if (args_info->slab_density_given) {
438 >    fprintf(outfile, "%s\n", "slab_density");
439 >  }
440 >  if (args_info->hxy_given) {
441 >    fprintf(outfile, "%s\n", "hxy");
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;
79 <  int staticProps_group_counter = 0;
478 >  if (! args_info->staticProps_group_counter)
479 >    return;
480    
81 –
82 –  args_info->help_given = 0 ;
83 –  args_info->version_given = 0 ;
84 –  args_info->input_given = 0 ;
85 –  args_info->output_given = 0 ;
86 –  args_info->step_given = 0 ;
87 –  args_info->nrbins_given = 0 ;
88 –  args_info->nanglebins_given = 0 ;
89 –  args_info->length_given = 0 ;
90 –  args_info->sele1_given = 0 ;
91 –  args_info->sele2_given = 0 ;
92 –  args_info->refsele_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->gxyz_given = 0 ;
486    args_info->p2_given = 0 ;
487 < #define clear_args() { \
488 <  args_info->input_arg = NULL; \
489 <  args_info->output_arg = NULL; \
490 <  args_info->step_arg = 1 ;\
491 <  args_info->nrbins_arg = 100 ;\
492 <  args_info->nanglebins_arg = 50 ;\
105 <  args_info->sele1_arg = NULL; \
106 <  args_info->sele2_arg = NULL; \
107 <  args_info->refsele_arg = NULL; \
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 128 | Line 583 | cmdline_parser (int argc, char * const *argv, struct g
583          { "nrbins",     1, NULL, 'r' },
584          { "nanglebins", 1, NULL, 'a' },
585          { "length",     1, NULL, 'l' },
586 +        { "zoffset",    1, NULL, 'z' },
587          { "sele1",      1, NULL, 0 },
588          { "sele2",      1, NULL, 0 },
589 +        { "sele3",      1, NULL, 0 },
590          { "refsele",    1, NULL, 0 },
591 +        { "molname",    1, NULL, 0 },
592 +        { "begin",      1, NULL, 0 },
593 +        { "end",        1, NULL, 0 },
594          { "gofr",       0, NULL, 0 },
595          { "r_theta",    0, NULL, 0 },
596          { "r_omega",    0, NULL, 0 },
597          { "theta_omega",        0, NULL, 0 },
598          { "gxyz",       0, NULL, 0 },
599          { "p2", 0, NULL, 0 },
600 +        { "scd",        0, NULL, 0 },
601 +        { "density",    0, NULL, 0 },
602 +        { "slab_density",       0, NULL, 0 },
603 +        { "hxy",        0, NULL, 0 },
604          { NULL, 0, NULL, 0 }
605        };
606  
607        stop_char = 0;
608 <      c = getopt_long (argc, argv, "hVi:o:n:r:a:l:", long_options, &option_index);
608 >      c = getopt_long (argc, argv, "hVi:o:n:r:a:l:z:", long_options, &option_index);
609  
610        if (c == -1) break;       /* Exit from `while (1)' loop.  */
611  
612        switch (c)
613          {
614          case 'h':       /* Print help and exit.  */
151 –          clear_args ();
615            cmdline_parser_print_help ();
616 +          cmdline_parser_free (&local_args_info);
617            exit (EXIT_SUCCESS);
618  
619          case 'V':       /* Print version and exit.  */
156 –          clear_args ();
620            cmdline_parser_print_version ();
621 +          cmdline_parser_free (&local_args_info);
622            exit (EXIT_SUCCESS);
623  
624          case 'i':       /* input dump file.  */
625 <          if (args_info->input_given)
625 >          if (local_args_info.input_given)
626              {
627 <              fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE);
628 <              clear_args ();
165 <              exit (EXIT_FAILURE);
627 >              fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
628 >              goto failure;
629              }
630 +          if (args_info->input_given && ! override)
631 +            continue;
632 +          local_args_info.input_given = 1;
633            args_info->input_given = 1;
634 +          if (args_info->input_arg)
635 +            free (args_info->input_arg); /* free previous string */
636            args_info->input_arg = gengetopt_strdup (optarg);
637 +          if (args_info->input_orig)
638 +            free (args_info->input_orig); /* free previous string */
639 +          args_info->input_orig = gengetopt_strdup (optarg);
640            break;
641  
642          case 'o':       /* output file name.  */
643 <          if (args_info->output_given)
643 >          if (local_args_info.output_given)
644              {
645 <              fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE);
646 <              clear_args ();
176 <              exit (EXIT_FAILURE);
645 >              fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
646 >              goto failure;
647              }
648 +          if (args_info->output_given && ! override)
649 +            continue;
650 +          local_args_info.output_given = 1;
651            args_info->output_given = 1;
652 +          if (args_info->output_arg)
653 +            free (args_info->output_arg); /* free previous string */
654            args_info->output_arg = gengetopt_strdup (optarg);
655 +          if (args_info->output_orig)
656 +            free (args_info->output_orig); /* free previous string */
657 +          args_info->output_orig = gengetopt_strdup (optarg);
658            break;
659  
660          case 'n':       /* process every n frame.  */
661 <          if (args_info->step_given)
661 >          if (local_args_info.step_given)
662              {
663 <              fprintf (stderr, "%s: `--step' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE);
664 <              clear_args ();
187 <              exit (EXIT_FAILURE);
663 >              fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
664 >              goto failure;
665              }
666 +          if (args_info->step_given && ! override)
667 +            continue;
668 +          local_args_info.step_given = 1;
669            args_info->step_given = 1;
670 <          args_info->step_arg = strtol (optarg,&stop_char,0);
670 >          args_info->step_arg = strtol (optarg, &stop_char, 0);
671 >          if (!(stop_char && *stop_char == '\0')) {
672 >            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
673 >            goto failure;
674 >          }
675 >          if (args_info->step_orig)
676 >            free (args_info->step_orig); /* free previous string */
677 >          args_info->step_orig = gengetopt_strdup (optarg);
678            break;
679  
680          case 'r':       /* number of bins for distance.  */
681 <          if (args_info->nrbins_given)
681 >          if (local_args_info.nrbins_given)
682              {
683 <              fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
684 <              clear_args ();
198 <              exit (EXIT_FAILURE);
683 >              fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
684 >              goto failure;
685              }
686 +          if (args_info->nrbins_given && ! override)
687 +            continue;
688 +          local_args_info.nrbins_given = 1;
689            args_info->nrbins_given = 1;
690 <          args_info->nrbins_arg = strtol (optarg,&stop_char,0);
690 >          args_info->nrbins_arg = strtol (optarg, &stop_char, 0);
691 >          if (!(stop_char && *stop_char == '\0')) {
692 >            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
693 >            goto failure;
694 >          }
695 >          if (args_info->nrbins_orig)
696 >            free (args_info->nrbins_orig); /* free previous string */
697 >          args_info->nrbins_orig = gengetopt_strdup (optarg);
698            break;
699  
700 +        case 'x':       /* number of bins in x axis.  */
701 +          if (local_args_info.nbins_x_given)
702 +            {
703 +              fprintf (stderr, "%s: `--nbins_x' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
704 +              goto failure;
705 +            }
706 +          if (args_info->nbins_x_given && ! override)
707 +            continue;
708 +          local_args_info.nbins_x_given = 1;
709 +          args_info->nbins_x_given = 1;
710 +          args_info->nbins_x_arg = strtol (optarg, &stop_char, 0);
711 +          if (!(stop_char && *stop_char == '\0')) {
712 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
713 +            goto failure;
714 +          }
715 +          if (args_info->nbins_x_orig)
716 +            free (args_info->nbins_x_orig); /* free previous string */
717 +          args_info->nbins_x_orig = gengetopt_strdup (optarg);
718 +          break;
719 +
720 +        case 'y':       /* number of bins in y axis.  */
721 +          if (local_args_info.nbins_y_given)
722 +            {
723 +              fprintf (stderr, "%s: `--nbins_y' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
724 +              goto failure;
725 +            }
726 +          if (args_info->nbins_y_given && ! override)
727 +            continue;
728 +          local_args_info.nbins_y_given = 1;
729 +          args_info->nbins_y_given = 1;
730 +          args_info->nbins_y_arg = strtol (optarg, &stop_char, 0);
731 +          if (!(stop_char && *stop_char == '\0')) {
732 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
733 +            goto failure;
734 +          }
735 +          if (args_info->nbins_y_orig)
736 +            free (args_info->nbins_y_orig); /* free previous string */
737 +          args_info->nbins_y_orig = gengetopt_strdup (optarg);
738 +          break;
739 +
740          case 'a':       /* number of bins for cos(angle).  */
741 <          if (args_info->nanglebins_given)
741 >          if (local_args_info.nanglebins_given)
742              {
743 <              fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once\n", CMDLINE_PARSER_PACKAGE);
744 <              clear_args ();
209 <              exit (EXIT_FAILURE);
743 >              fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
744 >              goto failure;
745              }
746 +          if (args_info->nanglebins_given && ! override)
747 +            continue;
748 +          local_args_info.nanglebins_given = 1;
749            args_info->nanglebins_given = 1;
750 <          args_info->nanglebins_arg = strtol (optarg,&stop_char,0);
750 >          args_info->nanglebins_arg = strtol (optarg, &stop_char, 0);
751 >          if (!(stop_char && *stop_char == '\0')) {
752 >            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
753 >            goto failure;
754 >          }
755 >          if (args_info->nanglebins_orig)
756 >            free (args_info->nanglebins_orig); /* free previous string */
757 >          args_info->nanglebins_orig = gengetopt_strdup (optarg);
758            break;
759  
760          case 'l':       /* maximum length (Defaults to 1/2 smallest length of first frame).  */
761 <          if (args_info->length_given)
761 >          if (local_args_info.length_given)
762              {
763 <              fprintf (stderr, "%s: `--length' (`-l') option given more than once\n", CMDLINE_PARSER_PACKAGE);
764 <              clear_args ();
220 <              exit (EXIT_FAILURE);
763 >              fprintf (stderr, "%s: `--length' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
764 >              goto failure;
765              }
766 +          if (args_info->length_given && ! override)
767 +            continue;
768 +          local_args_info.length_given = 1;
769            args_info->length_given = 1;
770 <          args_info->length_arg = strtod (optarg, NULL);
770 >          args_info->length_arg = strtod (optarg, &stop_char);
771 >          if (!(stop_char && *stop_char == '\0')) {
772 >            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
773 >            goto failure;
774 >          }
775 >          if (args_info->length_orig)
776 >            free (args_info->length_orig); /* free previous string */
777 >          args_info->length_orig = gengetopt_strdup (optarg);
778            break;
779  
780 +        case 'z':       /* Where to set the zero for the slab_density calculation.  */
781 +          if (local_args_info.zoffset_given)
782 +            {
783 +              fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
784 +              goto failure;
785 +            }
786 +          if (args_info->zoffset_given && ! override)
787 +            continue;
788 +          local_args_info.zoffset_given = 1;
789 +          args_info->zoffset_given = 1;
790 +          args_info->zoffset_arg = strtod (optarg, &stop_char);
791 +          if (!(stop_char && *stop_char == '\0')) {
792 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
793 +            goto failure;
794 +          }
795 +          if (args_info->zoffset_orig)
796 +            free (args_info->zoffset_orig); /* free previous string */
797 +          args_info->zoffset_orig = gengetopt_strdup (optarg);
798 +          break;
799  
800 +
801          case 0: /* Long option with no short option */
802 <          /* select first stuntdouble set.  */
802 >          /* select the first stuntdouble set.  */
803            if (strcmp (long_options[option_index].name, "sele1") == 0)
804            {
805 <            if (args_info->sele1_given)
805 >            if (local_args_info.sele1_given)
806                {
807 <                fprintf (stderr, "%s: `--sele1' option given more than once\n", CMDLINE_PARSER_PACKAGE);
808 <                clear_args ();
235 <                exit (EXIT_FAILURE);
807 >                fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
808 >                goto failure;
809                }
810 +            if (args_info->sele1_given && ! override)
811 +              continue;
812 +            local_args_info.sele1_given = 1;
813              args_info->sele1_given = 1;
814 +            if (args_info->sele1_arg)
815 +              free (args_info->sele1_arg); /* free previous string */
816              args_info->sele1_arg = gengetopt_strdup (optarg);
817 <            break;
817 >            if (args_info->sele1_orig)
818 >              free (args_info->sele1_orig); /* free previous string */
819 >            args_info->sele1_orig = gengetopt_strdup (optarg);
820            }
821 <          
242 <          /* select second stuntdouble set.  */
821 >          /* select the second stuntdouble set.  */
822            else if (strcmp (long_options[option_index].name, "sele2") == 0)
823            {
824 <            if (args_info->sele2_given)
824 >            if (local_args_info.sele2_given)
825                {
826 <                fprintf (stderr, "%s: `--sele2' option given more than once\n", CMDLINE_PARSER_PACKAGE);
827 <                clear_args ();
249 <                exit (EXIT_FAILURE);
826 >                fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
827 >                goto failure;
828                }
829 +            if (args_info->sele2_given && ! override)
830 +              continue;
831 +            local_args_info.sele2_given = 1;
832              args_info->sele2_given = 1;
833 +            if (args_info->sele2_arg)
834 +              free (args_info->sele2_arg); /* free previous string */
835              args_info->sele2_arg = gengetopt_strdup (optarg);
836 <            break;
836 >            if (args_info->sele2_orig)
837 >              free (args_info->sele2_orig); /* free previous string */
838 >            args_info->sele2_orig = gengetopt_strdup (optarg);
839            }
840 <          
840 >          /* select the third stuntdouble set.  */
841 >          else if (strcmp (long_options[option_index].name, "sele3") == 0)
842 >          {
843 >            if (local_args_info.sele3_given)
844 >              {
845 >                fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
846 >                goto failure;
847 >              }
848 >            if (args_info->sele3_given && ! override)
849 >              continue;
850 >            local_args_info.sele3_given = 1;
851 >            args_info->sele3_given = 1;
852 >            if (args_info->sele3_arg)
853 >              free (args_info->sele3_arg); /* free previous string */
854 >            args_info->sele3_arg = gengetopt_strdup (optarg);
855 >            if (args_info->sele3_orig)
856 >              free (args_info->sele3_orig); /* free previous string */
857 >            args_info->sele3_orig = gengetopt_strdup (optarg);
858 >          }
859            /* select reference (use and only use with --gxyz).  */
860            else if (strcmp (long_options[option_index].name, "refsele") == 0)
861            {
862 <            if (args_info->refsele_given)
862 >            if (local_args_info.refsele_given)
863                {
864 <                fprintf (stderr, "%s: `--refsele' option given more than once\n", CMDLINE_PARSER_PACKAGE);
865 <                clear_args ();
263 <                exit (EXIT_FAILURE);
864 >                fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
865 >                goto failure;
866                }
867 +            if (args_info->refsele_given && ! override)
868 +              continue;
869 +            local_args_info.refsele_given = 1;
870              args_info->refsele_given = 1;
871 +            if (args_info->refsele_arg)
872 +              free (args_info->refsele_arg); /* free previous string */
873              args_info->refsele_arg = gengetopt_strdup (optarg);
874 <            break;
874 >            if (args_info->refsele_orig)
875 >              free (args_info->refsele_orig); /* free previous string */
876 >            args_info->refsele_orig = gengetopt_strdup (optarg);
877            }
878 <          
879 <          /* g(r).  */
271 <          else if (strcmp (long_options[option_index].name, "gofr") == 0)
878 >          /* molecule name.  */
879 >          else if (strcmp (long_options[option_index].name, "molname") == 0)
880            {
881 <            if (args_info->gofr_given)
881 >            if (local_args_info.molname_given)
882                {
883 <                fprintf (stderr, "%s: `--gofr' option given more than once\n", CMDLINE_PARSER_PACKAGE);
884 <                clear_args ();
277 <                exit (EXIT_FAILURE);
883 >                fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
884 >                goto failure;
885                }
886 <            args_info->gofr_given = 1; staticProps_group_counter += 1;
887 <          
886 >            if (args_info->molname_given && ! override)
887 >              continue;
888 >            local_args_info.molname_given = 1;
889 >            args_info->molname_given = 1;
890 >            if (args_info->molname_arg)
891 >              free (args_info->molname_arg); /* free previous string */
892 >            args_info->molname_arg = gengetopt_strdup (optarg);
893 >            if (args_info->molname_orig)
894 >              free (args_info->molname_orig); /* free previous string */
895 >            args_info->molname_orig = gengetopt_strdup (optarg);
896 >          }
897 >          /* begin interanl index.  */
898 >          else if (strcmp (long_options[option_index].name, "begin") == 0)
899 >          {
900 >            if (local_args_info.begin_given)
901 >              {
902 >                fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
903 >                goto failure;
904 >              }
905 >            if (args_info->begin_given && ! override)
906 >              continue;
907 >            local_args_info.begin_given = 1;
908 >            args_info->begin_given = 1;
909 >            args_info->begin_arg = strtol (optarg, &stop_char, 0);
910 >            if (!(stop_char && *stop_char == '\0')) {
911 >              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
912 >              goto failure;
913 >            }
914 >            if (args_info->begin_orig)
915 >              free (args_info->begin_orig); /* free previous string */
916 >            args_info->begin_orig = gengetopt_strdup (optarg);
917 >          }
918 >          /* end internal index.  */
919 >          else if (strcmp (long_options[option_index].name, "end") == 0)
920 >          {
921 >            if (local_args_info.end_given)
922 >              {
923 >                fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
924 >                goto failure;
925 >              }
926 >            if (args_info->end_given && ! override)
927 >              continue;
928 >            local_args_info.end_given = 1;
929 >            args_info->end_given = 1;
930 >            args_info->end_arg = strtol (optarg, &stop_char, 0);
931 >            if (!(stop_char && *stop_char == '\0')) {
932 >              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
933 >              goto failure;
934 >            }
935 >            if (args_info->end_orig)
936 >              free (args_info->end_orig); /* free previous string */
937 >            args_info->end_orig = gengetopt_strdup (optarg);
938 >          }
939 >          /* g(r).  */
940 >          else if (strcmp (long_options[option_index].name, "gofr") == 0)
941 >          {
942 >            if (local_args_info.gofr_given)
943 >              {
944 >                fprintf (stderr, "%s: `--gofr' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
945 >                goto failure;
946 >              }
947 >            if (args_info->gofr_given && ! override)
948 >              continue;
949 >            local_args_info.gofr_given = 1;
950 >            args_info->gofr_given = 1;
951 >            if (args_info->staticProps_group_counter && override)
952 >              reset_group_staticProps (args_info);
953 >            args_info->staticProps_group_counter += 1;
954              break;
955            }
283 –          
956            /* g(r, cos(theta)).  */
957            else if (strcmp (long_options[option_index].name, "r_theta") == 0)
958            {
959 <            if (args_info->r_theta_given)
959 >            if (local_args_info.r_theta_given)
960                {
961 <                fprintf (stderr, "%s: `--r_theta' option given more than once\n", CMDLINE_PARSER_PACKAGE);
962 <                clear_args ();
291 <                exit (EXIT_FAILURE);
961 >                fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
962 >                goto failure;
963                }
964 <            args_info->r_theta_given = 1; staticProps_group_counter += 1;
965 <          
964 >            if (args_info->r_theta_given && ! override)
965 >              continue;
966 >            local_args_info.r_theta_given = 1;
967 >            args_info->r_theta_given = 1;
968 >            if (args_info->staticProps_group_counter && override)
969 >              reset_group_staticProps (args_info);
970 >            args_info->staticProps_group_counter += 1;
971              break;
972            }
297 –          
973            /* g(r, cos(omega)).  */
974            else if (strcmp (long_options[option_index].name, "r_omega") == 0)
975            {
976 <            if (args_info->r_omega_given)
976 >            if (local_args_info.r_omega_given)
977                {
978 <                fprintf (stderr, "%s: `--r_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
979 <                clear_args ();
305 <                exit (EXIT_FAILURE);
978 >                fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
979 >                goto failure;
980                }
981 <            args_info->r_omega_given = 1; staticProps_group_counter += 1;
982 <          
981 >            if (args_info->r_omega_given && ! override)
982 >              continue;
983 >            local_args_info.r_omega_given = 1;
984 >            args_info->r_omega_given = 1;
985 >            if (args_info->staticProps_group_counter && override)
986 >              reset_group_staticProps (args_info);
987 >            args_info->staticProps_group_counter += 1;
988              break;
989            }
311 –          
990            /* g(cos(theta), cos(omega)).  */
991            else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
992            {
993 <            if (args_info->theta_omega_given)
993 >            if (local_args_info.theta_omega_given)
994                {
995 <                fprintf (stderr, "%s: `--theta_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
996 <                clear_args ();
319 <                exit (EXIT_FAILURE);
995 >                fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
996 >                goto failure;
997                }
998 <            args_info->theta_omega_given = 1; staticProps_group_counter += 1;
999 <          
998 >            if (args_info->theta_omega_given && ! override)
999 >              continue;
1000 >            local_args_info.theta_omega_given = 1;
1001 >            args_info->theta_omega_given = 1;
1002 >            if (args_info->staticProps_group_counter && override)
1003 >              reset_group_staticProps (args_info);
1004 >            args_info->staticProps_group_counter += 1;
1005              break;
1006            }
325 –          
1007            /* g(x, y, z).  */
1008            else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1009            {
1010 <            if (args_info->gxyz_given)
1010 >            if (local_args_info.gxyz_given)
1011                {
1012 <                fprintf (stderr, "%s: `--gxyz' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1013 <                clear_args ();
333 <                exit (EXIT_FAILURE);
1012 >                fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1013 >                goto failure;
1014                }
1015 <            args_info->gxyz_given = 1; staticProps_group_counter += 1;
1016 <          
1015 >            if (args_info->gxyz_given && ! override)
1016 >              continue;
1017 >            local_args_info.gxyz_given = 1;
1018 >            args_info->gxyz_given = 1;
1019 >            if (args_info->staticProps_group_counter && override)
1020 >              reset_group_staticProps (args_info);
1021 >            args_info->staticProps_group_counter += 1;
1022              break;
1023            }
1024 <          
340 <          /* p2 order parameter.  */
1024 >          /* p2 order parameter (--sele1 and --sele2 must be specified).  */
1025            else if (strcmp (long_options[option_index].name, "p2") == 0)
1026            {
1027 <            if (args_info->p2_given)
1027 >            if (local_args_info.p2_given)
1028                {
1029 <                fprintf (stderr, "%s: `--p2' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1030 <                clear_args ();
347 <                exit (EXIT_FAILURE);
1029 >                fprintf (stderr, "%s: `--p2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1030 >                goto failure;
1031                }
1032 <            args_info->p2_given = 1; staticProps_group_counter += 1;
1033 <          
1032 >            if (args_info->p2_given && ! override)
1033 >              continue;
1034 >            local_args_info.p2_given = 1;
1035 >            args_info->p2_given = 1;
1036 >            if (args_info->staticProps_group_counter && override)
1037 >              reset_group_staticProps (args_info);
1038 >            args_info->staticProps_group_counter += 1;
1039              break;
1040            }
1041 +          /* scd order parameter(either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
1042 +          else if (strcmp (long_options[option_index].name, "scd") == 0)
1043 +          {
1044 +            if (local_args_info.scd_given)
1045 +              {
1046 +                fprintf (stderr, "%s: `--scd' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1047 +                goto failure;
1048 +              }
1049 +            if (args_info->scd_given && ! override)
1050 +              continue;
1051 +            local_args_info.scd_given = 1;
1052 +            args_info->scd_given = 1;
1053 +            if (args_info->staticProps_group_counter && override)
1054 +              reset_group_staticProps (args_info);
1055 +            args_info->staticProps_group_counter += 1;
1056 +            break;
1057 +          }
1058 +          /* density plot (--sele1 must be specified).  */
1059 +          else if (strcmp (long_options[option_index].name, "density") == 0)
1060 +          {
1061 +            if (local_args_info.density_given)
1062 +              {
1063 +                fprintf (stderr, "%s: `--density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1064 +                goto failure;
1065 +              }
1066 +            if (args_info->density_given && ! override)
1067 +              continue;
1068 +            local_args_info.density_given = 1;
1069 +            args_info->density_given = 1;
1070 +            if (args_info->staticProps_group_counter && override)
1071 +              reset_group_staticProps (args_info);
1072 +            args_info->staticProps_group_counter += 1;
1073 +            break;
1074 +          }
1075 +          /* slab density (--sele1 must be specified).  */
1076 +          else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1077 +          {
1078 +            if (local_args_info.slab_density_given)
1079 +              {
1080 +                fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1081 +                goto failure;
1082 +              }
1083 +            if (args_info->slab_density_given && ! override)
1084 +              continue;
1085 +            local_args_info.slab_density_given = 1;
1086 +            args_info->slab_density_given = 1;
1087 +            if (args_info->staticProps_group_counter && override)
1088 +              reset_group_staticProps (args_info);
1089 +            args_info->staticProps_group_counter += 1;
1090 +            break;
1091 +          }
1092 +          /* hxy (--sele1 must be specified).  */
1093 +          else if (strcmp (long_options[option_index].name, "hxy") == 0)
1094 +          {
1095 +            if (local_args_info.hxy_given)
1096 +              {
1097 +                fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1098 +                goto failure;
1099 +              }
1100 +            if (args_info->hxy_given && ! override)
1101 +              continue;
1102 +            local_args_info.hxy_given = 1;
1103 +            args_info->hxy_given = 1;
1104 +            if (args_info->staticProps_group_counter && override)
1105 +              reset_group_staticProps (args_info);
1106 +            args_info->staticProps_group_counter += 1;
1107 +            break;
1108 +          }
1109            
1110 <
1110 >          break;
1111          case '?':       /* Invalid option.  */
1112            /* `getopt_long' already printed an error message.  */
1113 <          exit (EXIT_FAILURE);
1113 >          goto failure;
1114  
1115          default:        /* bug: option not considered.  */
1116 <          fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c);
1116 >          fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
1117            abort ();
1118          } /* switch */
1119      } /* while */
1120  
1121 <  if ( staticProps_group_counter != 1)
1121 >  if (args_info->staticProps_group_counter > 1)
1122      {
1123 <      fprintf (stderr, "%s: %d options of group staticProps were given. One is required\n", CMDLINE_PARSER_PACKAGE, staticProps_group_counter);
1124 <      missing_required_options = 1;
1123 >      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 : ""));
1124 >      error = 1;
1125      }
1126    
1127  
1128 <  if (! args_info->input_given)
1128 >
1129 >  if (check_required)
1130      {
1131 <      fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE);
375 <      missing_required_options = 1;
1131 >      error += cmdline_parser_required2 (args_info, argv[0], additional_error);
1132      }
377 –  if ( missing_required_options )
378 –    exit (EXIT_FAILURE);
1133  
1134 +  cmdline_parser_release (&local_args_info);
1135 +
1136 +  if ( error )
1137 +    return (EXIT_FAILURE);
1138 +
1139    return 0;
1140 +
1141 + failure:
1142 +  
1143 +  cmdline_parser_release (&local_args_info);
1144 +  return (EXIT_FAILURE);
1145   }

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