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root/OpenMD/branches/development/src/applications/staticProps/StaticPropsCmd.cpp
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Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (file contents), Revision 980 by xsun, Thu Jun 1 18:06:33 2006 UTC vs.
branches/development/src/applications/staticProps/StaticPropsCmd.cpp (file contents), Revision 1832 by gezelter, Thu Jan 10 18:15:02 2013 UTC

# Line 1 | Line 1
1   /*
2 <  File autogenerated by gengetopt version 2.16
2 >  File autogenerated by gengetopt version 2.22.4
3    generated with the following command:
4 <  gengetopt -F StaticPropsCmd
4 >  gengetopt --file-name=StaticPropsCmd --unamed-opts
5  
6    The developers of gengetopt consider the fixed text that goes in all
7    gengetopt output files to be in the public domain:
# Line 17 | Line 17
17   #include <stdlib.h>
18   #include <string.h>
19  
20 < #include "getopt.h"
20 > #ifndef FIX_UNUSED
21 > #define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */
22 > #endif
23  
24 + #ifdef WIN32
25 + #include "utils/wingetopt.h"
26 + #else
27 + #include <getopt.h>
28 + #endif
29 +
30   #include "StaticPropsCmd.h"
31  
32 + const char *gengetopt_args_info_purpose = "";
33 +
34 + const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]... [FILES]...";
35 +
36 + const char *gengetopt_args_info_description = "";
37 +
38 + const char *gengetopt_args_info_help[] = {
39 +  "  -h, --help                    Print help and exit",
40 +  "  -V, --version                 Print version and exit",
41 +  "  -i, --input=filename          input dump file",
42 +  "  -o, --output=filename         output file name",
43 +  "  -n, --step=INT                process every n frame  (default=`1')",
44 +  "  -b, --nbins=INT               number of bins (general purpose)  \n                                  (default=`100')",
45 +  "  -x, --nbins_x=INT             number of bins in x axis  (default=`100')",
46 +  "  -y, --nbins_y=INT             number of bins in y axis  (default=`100')",
47 +  "      --nbins_z=INT             number of bins in z axis  (default=`100')",
48 +  "  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')",
49 +  "  -c, --rcut=DOUBLE             cutoff radius (rcut)",
50 +  "      --dz=DOUBLE               slab width (dz)",
51 +  "      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
52 +  "      --zlength=DOUBLE          maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
53 +  "  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')",
54 +  "      --sele1=selection script  select the first stuntdouble set",
55 +  "      --sele2=selection script  select the second stuntdouble set",
56 +  "      --sele3=selection script  select the third stuntdouble set",
57 +  "      --refsele=selection script\n                                select reference (use and only use with --gxyz)",
58 +  "      --comsele=selection script\n                                select stunt doubles for center-of-mass \n                                  reference point",
59 +  "      --seleoffset=INT          global index offset for a second object (used \n                                  to define a vector between sites in molecule)",
60 +  "      --molname=STRING          molecule name",
61 +  "      --begin=INT               begin internal index",
62 +  "      --end=INT                 end internal index",
63 +  "      --radius=DOUBLE           nanoparticle radius",
64 +  "\n Group: staticProps\n   an option of this group is required",
65 +  "      --bo                      bond order parameter (--rcut must be specified)",
66 +  "      --bor                     bond order parameter as a function of radius \n                                  (--rcut must be specified)",
67 +  "      --bad                     N(theta) bond angle density within (--rcut must \n                                  be specified)",
68 +  "      --count                   count of molecules matching selection criteria \n                                  (and associated statistics)",
69 +  "  -g, --gofr                    g(r)",
70 +  "      --gofz                    g(z)",
71 +  "      --r_theta                 g(r, cos(theta))",
72 +  "      --r_omega                 g(r, cos(omega))",
73 +  "      --r_z                     g(r, z)",
74 +  "      --theta_omega             g(cos(theta), cos(omega))",
75 +  "      --gxyz                    g(x, y, z)",
76 +  "      --twodgofr                2D g(r) (Slab width --dz must be specified)",
77 +  "  -p, --p2                      p2 order parameter (--sele1 must be specified, \n                                  --sele2 is optional)",
78 +  "      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)",
79 +  "  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
80 +  "  -d, --density                 density plot",
81 +  "      --slab_density            slab density",
82 +  "      --p_angle                 p(cos(theta))",
83 +  "      --hxy                     hxy",
84 +  "      --rho_r                   rho of R",
85 +  "      --angle_r                 angle of R",
86 +  "      --hullvol                 hull volume of nanoparticle",
87 +  "      --rodlength               length of nanorod",
88 +  "  -Q, --tet_param               tetrahedrality order parameter",
89 +  "      --tet_param_z             tetrahedrality order parameter by zbin(--sele1 \n                                  must be specified)",
90 +    0
91 + };
92 +
93 + typedef enum {ARG_NO
94 +  , ARG_STRING
95 +  , ARG_INT
96 +  , ARG_DOUBLE
97 + } cmdline_parser_arg_type;
98 +
99   static
100   void clear_given (struct gengetopt_args_info *args_info);
101   static
102   void clear_args (struct gengetopt_args_info *args_info);
103  
104   static int
105 < 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);
105 > cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info,
106 >                        struct cmdline_parser_params *params, const char *additional_error);
107  
108   static int
109   cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
# Line 43 | Line 119 | void clear_given (struct gengetopt_args_info *args_inf
119    args_info->input_given = 0 ;
120    args_info->output_given = 0 ;
121    args_info->step_given = 0 ;
122 <  args_info->nrbins_given = 0 ;
122 >  args_info->nbins_given = 0 ;
123    args_info->nbins_x_given = 0 ;
124    args_info->nbins_y_given = 0 ;
125 +  args_info->nbins_z_given = 0 ;
126    args_info->nanglebins_given = 0 ;
127 +  args_info->rcut_given = 0 ;
128 +  args_info->dz_given = 0 ;
129    args_info->length_given = 0 ;
130 +  args_info->zlength_given = 0 ;
131    args_info->zoffset_given = 0 ;
132    args_info->sele1_given = 0 ;
133    args_info->sele2_given = 0 ;
134    args_info->sele3_given = 0 ;
135    args_info->refsele_given = 0 ;
136 +  args_info->comsele_given = 0 ;
137 +  args_info->seleoffset_given = 0 ;
138    args_info->molname_given = 0 ;
139    args_info->begin_given = 0 ;
140    args_info->end_given = 0 ;
141 +  args_info->radius_given = 0 ;
142 +  args_info->bo_given = 0 ;
143 +  args_info->bor_given = 0 ;
144 +  args_info->bad_given = 0 ;
145 +  args_info->count_given = 0 ;
146    args_info->gofr_given = 0 ;
147 +  args_info->gofz_given = 0 ;
148    args_info->r_theta_given = 0 ;
149    args_info->r_omega_given = 0 ;
150 +  args_info->r_z_given = 0 ;
151    args_info->theta_omega_given = 0 ;
152    args_info->gxyz_given = 0 ;
153 +  args_info->twodgofr_given = 0 ;
154    args_info->p2_given = 0 ;
155    args_info->rp2_given = 0 ;
156    args_info->scd_given = 0 ;
157    args_info->density_given = 0 ;
158    args_info->slab_density_given = 0 ;
159 +  args_info->p_angle_given = 0 ;
160    args_info->hxy_given = 0 ;
161 +  args_info->rho_r_given = 0 ;
162 +  args_info->angle_r_given = 0 ;
163 +  args_info->hullvol_given = 0 ;
164 +  args_info->rodlength_given = 0 ;
165 +  args_info->tet_param_given = 0 ;
166 +  args_info->tet_param_z_given = 0 ;
167    args_info->staticProps_group_counter = 0 ;
168   }
169  
170   static
171   void clear_args (struct gengetopt_args_info *args_info)
172   {
173 +  FIX_UNUSED (args_info);
174    args_info->input_arg = NULL;
175    args_info->input_orig = NULL;
176    args_info->output_arg = NULL;
177    args_info->output_orig = NULL;
178    args_info->step_arg = 1;
179    args_info->step_orig = NULL;
180 <  args_info->nrbins_arg = 100;
181 <  args_info->nrbins_orig = NULL;
180 >  args_info->nbins_arg = 100;
181 >  args_info->nbins_orig = NULL;
182    args_info->nbins_x_arg = 100;
183    args_info->nbins_x_orig = NULL;
184    args_info->nbins_y_arg = 100;
185    args_info->nbins_y_orig = NULL;
186 +  args_info->nbins_z_arg = 100;
187 +  args_info->nbins_z_orig = NULL;
188    args_info->nanglebins_arg = 50;
189    args_info->nanglebins_orig = NULL;
190 +  args_info->rcut_orig = NULL;
191 +  args_info->dz_orig = NULL;
192    args_info->length_orig = NULL;
193 +  args_info->zlength_orig = NULL;
194    args_info->zoffset_arg = 0;
195    args_info->zoffset_orig = NULL;
196    args_info->sele1_arg = NULL;
# Line 98 | Line 201 | void clear_args (struct gengetopt_args_info *args_info
201    args_info->sele3_orig = NULL;
202    args_info->refsele_arg = NULL;
203    args_info->refsele_orig = NULL;
204 +  args_info->comsele_arg = NULL;
205 +  args_info->comsele_orig = NULL;
206 +  args_info->seleoffset_orig = NULL;
207    args_info->molname_arg = NULL;
208    args_info->molname_orig = NULL;
209    args_info->begin_orig = NULL;
210    args_info->end_orig = NULL;
211 +  args_info->radius_orig = NULL;
212    
213   }
214  
215 + static
216 + void init_args_info(struct gengetopt_args_info *args_info)
217 + {
218 +
219 +
220 +  args_info->help_help = gengetopt_args_info_help[0] ;
221 +  args_info->version_help = gengetopt_args_info_help[1] ;
222 +  args_info->input_help = gengetopt_args_info_help[2] ;
223 +  args_info->output_help = gengetopt_args_info_help[3] ;
224 +  args_info->step_help = gengetopt_args_info_help[4] ;
225 +  args_info->nbins_help = gengetopt_args_info_help[5] ;
226 +  args_info->nbins_x_help = gengetopt_args_info_help[6] ;
227 +  args_info->nbins_y_help = gengetopt_args_info_help[7] ;
228 +  args_info->nbins_z_help = gengetopt_args_info_help[8] ;
229 +  args_info->nanglebins_help = gengetopt_args_info_help[9] ;
230 +  args_info->rcut_help = gengetopt_args_info_help[10] ;
231 +  args_info->dz_help = gengetopt_args_info_help[11] ;
232 +  args_info->length_help = gengetopt_args_info_help[12] ;
233 +  args_info->zlength_help = gengetopt_args_info_help[13] ;
234 +  args_info->zoffset_help = gengetopt_args_info_help[14] ;
235 +  args_info->sele1_help = gengetopt_args_info_help[15] ;
236 +  args_info->sele2_help = gengetopt_args_info_help[16] ;
237 +  args_info->sele3_help = gengetopt_args_info_help[17] ;
238 +  args_info->refsele_help = gengetopt_args_info_help[18] ;
239 +  args_info->comsele_help = gengetopt_args_info_help[19] ;
240 +  args_info->seleoffset_help = gengetopt_args_info_help[20] ;
241 +  args_info->molname_help = gengetopt_args_info_help[21] ;
242 +  args_info->begin_help = gengetopt_args_info_help[22] ;
243 +  args_info->end_help = gengetopt_args_info_help[23] ;
244 +  args_info->radius_help = gengetopt_args_info_help[24] ;
245 +  args_info->bo_help = gengetopt_args_info_help[26] ;
246 +  args_info->bor_help = gengetopt_args_info_help[27] ;
247 +  args_info->bad_help = gengetopt_args_info_help[28] ;
248 +  args_info->count_help = gengetopt_args_info_help[29] ;
249 +  args_info->gofr_help = gengetopt_args_info_help[30] ;
250 +  args_info->gofz_help = gengetopt_args_info_help[31] ;
251 +  args_info->r_theta_help = gengetopt_args_info_help[32] ;
252 +  args_info->r_omega_help = gengetopt_args_info_help[33] ;
253 +  args_info->r_z_help = gengetopt_args_info_help[34] ;
254 +  args_info->theta_omega_help = gengetopt_args_info_help[35] ;
255 +  args_info->gxyz_help = gengetopt_args_info_help[36] ;
256 +  args_info->twodgofr_help = gengetopt_args_info_help[37] ;
257 +  args_info->p2_help = gengetopt_args_info_help[38] ;
258 +  args_info->rp2_help = gengetopt_args_info_help[39] ;
259 +  args_info->scd_help = gengetopt_args_info_help[40] ;
260 +  args_info->density_help = gengetopt_args_info_help[41] ;
261 +  args_info->slab_density_help = gengetopt_args_info_help[42] ;
262 +  args_info->p_angle_help = gengetopt_args_info_help[43] ;
263 +  args_info->hxy_help = gengetopt_args_info_help[44] ;
264 +  args_info->rho_r_help = gengetopt_args_info_help[45] ;
265 +  args_info->angle_r_help = gengetopt_args_info_help[46] ;
266 +  args_info->hullvol_help = gengetopt_args_info_help[47] ;
267 +  args_info->rodlength_help = gengetopt_args_info_help[48] ;
268 +  args_info->tet_param_help = gengetopt_args_info_help[49] ;
269 +  args_info->tet_param_z_help = gengetopt_args_info_help[50] ;
270 +  
271 + }
272 +
273   void
274   cmdline_parser_print_version (void)
275   {
276 <  printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
276 >  printf ("%s %s\n",
277 >     (strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE),
278 >     CMDLINE_PARSER_VERSION);
279   }
280  
281 + static void print_help_common(void) {
282 +  cmdline_parser_print_version ();
283 +
284 +  if (strlen(gengetopt_args_info_purpose) > 0)
285 +    printf("\n%s\n", gengetopt_args_info_purpose);
286 +
287 +  if (strlen(gengetopt_args_info_usage) > 0)
288 +    printf("\n%s\n", gengetopt_args_info_usage);
289 +
290 +  printf("\n");
291 +
292 +  if (strlen(gengetopt_args_info_description) > 0)
293 +    printf("%s\n\n", gengetopt_args_info_description);
294 + }
295 +
296   void
297   cmdline_parser_print_help (void)
298   {
299 <  cmdline_parser_print_version ();
300 <  printf("\nUsage: StaticProps [OPTIONS]...\n\n");
301 <  printf("%s\n","  -h, --help                    Print help and exit");
302 <  printf("%s\n","  -V, --version                 Print version and exit");
121 <  printf("%s\n","  -i, --input=filename          input dump file");
122 <  printf("%s\n","  -o, --output=filename         output file name");
123 <  printf("%s\n","  -n, --step=INT                process every n frame  (default=`1')");
124 <  printf("%s\n","  -r, --nrbins=INT              number of bins for distance  (default=`100')");
125 <  printf("%s\n","  -x, --nbins_x=INT             number of bins in x axis  (default=`100')");
126 <  printf("%s\n","  -y, --nbins_y=INT             number of bins in y axis  (default=`100')");
127 <  printf("%s\n","  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')");
128 <  printf("%s\n","  -l, --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)");
129 <  printf("%s\n","  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')");
130 <  printf("%s\n","      --sele1=selection script  select the first stuntdouble set");
131 <  printf("%s\n","      --sele2=selection script  select the second stuntdouble set");
132 <  printf("%s\n","      --sele3=selection script  select the third stuntdouble set");
133 <  printf("%s\n","      --refsele=selection script\n                                select reference (use and only use with --gxyz)");
134 <  printf("%s\n","      --molname=STRING          molecule name");
135 <  printf("%s\n","      --begin=INT               begin interanl index");
136 <  printf("%s\n","      --end=INT                 end internal index");
137 <  printf("%s\n","\n Group: staticProps\n   an option of this group is required");
138 <  printf("%s\n","      --gofr                    g(r)");
139 <  printf("%s\n","      --r_theta                 g(r, cos(theta))");
140 <  printf("%s\n","      --r_omega                 g(r, cos(omega))");
141 <  printf("%s\n","      --theta_omega             g(cos(theta), cos(omega))");
142 <  printf("%s\n","      --gxyz                    g(x, y, z)");
143 <  printf("%s\n","      --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)");
144 <  printf("%s\n","      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)");
145 <  printf("%s\n","      --scd                     scd order parameter(either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)");
146 <  printf("%s\n","      --density                 density plot (--sele1 must be specified)");
147 <  printf("%s\n","      --slab_density            slab density (--sele1 must be specified)");
148 <  printf("%s\n","      --hxy                     hxy (--sele1 must be specified)");
149 <  
299 >  int i = 0;
300 >  print_help_common();
301 >  while (gengetopt_args_info_help[i])
302 >    printf("%s\n", gengetopt_args_info_help[i++]);
303   }
304  
305   void
# Line 154 | Line 307 | cmdline_parser_init (struct gengetopt_args_info *args_
307   {
308    clear_given (args_info);
309    clear_args (args_info);
310 +  init_args_info (args_info);
311 +
312 +  args_info->inputs = 0;
313 +  args_info->inputs_num = 0;
314   }
315  
316 + void
317 + cmdline_parser_params_init(struct cmdline_parser_params *params)
318 + {
319 +  if (params)
320 +    {
321 +      params->override = 0;
322 +      params->initialize = 1;
323 +      params->check_required = 1;
324 +      params->check_ambiguity = 0;
325 +      params->print_errors = 1;
326 +    }
327 + }
328 +
329 + struct cmdline_parser_params *
330 + cmdline_parser_params_create(void)
331 + {
332 +  struct cmdline_parser_params *params =
333 +    (struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params));
334 +  cmdline_parser_params_init(params);  
335 +  return params;
336 + }
337 +
338   static void
339 + free_string_field (char **s)
340 + {
341 +  if (*s)
342 +    {
343 +      free (*s);
344 +      *s = 0;
345 +    }
346 + }
347 +
348 +
349 + static void
350   cmdline_parser_release (struct gengetopt_args_info *args_info)
351   {
352 +  unsigned int i;
353 +  free_string_field (&(args_info->input_arg));
354 +  free_string_field (&(args_info->input_orig));
355 +  free_string_field (&(args_info->output_arg));
356 +  free_string_field (&(args_info->output_orig));
357 +  free_string_field (&(args_info->step_orig));
358 +  free_string_field (&(args_info->nbins_orig));
359 +  free_string_field (&(args_info->nbins_x_orig));
360 +  free_string_field (&(args_info->nbins_y_orig));
361 +  free_string_field (&(args_info->nbins_z_orig));
362 +  free_string_field (&(args_info->nanglebins_orig));
363 +  free_string_field (&(args_info->rcut_orig));
364 +  free_string_field (&(args_info->dz_orig));
365 +  free_string_field (&(args_info->length_orig));
366 +  free_string_field (&(args_info->zlength_orig));
367 +  free_string_field (&(args_info->zoffset_orig));
368 +  free_string_field (&(args_info->sele1_arg));
369 +  free_string_field (&(args_info->sele1_orig));
370 +  free_string_field (&(args_info->sele2_arg));
371 +  free_string_field (&(args_info->sele2_orig));
372 +  free_string_field (&(args_info->sele3_arg));
373 +  free_string_field (&(args_info->sele3_orig));
374 +  free_string_field (&(args_info->refsele_arg));
375 +  free_string_field (&(args_info->refsele_orig));
376 +  free_string_field (&(args_info->comsele_arg));
377 +  free_string_field (&(args_info->comsele_orig));
378 +  free_string_field (&(args_info->seleoffset_orig));
379 +  free_string_field (&(args_info->molname_arg));
380 +  free_string_field (&(args_info->molname_orig));
381 +  free_string_field (&(args_info->begin_orig));
382 +  free_string_field (&(args_info->end_orig));
383 +  free_string_field (&(args_info->radius_orig));
384    
385 <  if (args_info->input_arg)
385 >  
386 >  for (i = 0; i < args_info->inputs_num; ++i)
387 >    free (args_info->inputs [i]);
388 >
389 >  if (args_info->inputs_num)
390 >    free (args_info->inputs);
391 >
392 >  clear_given (args_info);
393 > }
394 >
395 >
396 > static void
397 > write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[])
398 > {
399 >  FIX_UNUSED (values);
400 >  if (arg) {
401 >    fprintf(outfile, "%s=\"%s\"\n", opt, arg);
402 >  } else {
403 >    fprintf(outfile, "%s\n", opt);
404 >  }
405 > }
406 >
407 >
408 > int
409 > cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
410 > {
411 >  int i = 0;
412 >
413 >  if (!outfile)
414      {
415 <      free (args_info->input_arg); /* free previous argument */
416 <      args_info->input_arg = 0;
415 >      fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE);
416 >      return EXIT_FAILURE;
417      }
418 <  if (args_info->input_orig)
419 <    {
420 <      free (args_info->input_orig); /* free previous argument */
421 <      args_info->input_orig = 0;
422 <    }
423 <  if (args_info->output_arg)
424 <    {
425 <      free (args_info->output_arg); /* free previous argument */
426 <      args_info->output_arg = 0;
427 <    }
428 <  if (args_info->output_orig)
429 <    {
430 <      free (args_info->output_orig); /* free previous argument */
431 <      args_info->output_orig = 0;
432 <    }
433 <  if (args_info->step_orig)
434 <    {
435 <      free (args_info->step_orig); /* free previous argument */
436 <      args_info->step_orig = 0;
437 <    }
438 <  if (args_info->nrbins_orig)
439 <    {
440 <      free (args_info->nrbins_orig); /* free previous argument */
441 <      args_info->nrbins_orig = 0;
442 <    }
443 <  if (args_info->nbins_x_orig)
444 <    {
445 <      free (args_info->nbins_x_orig); /* free previous argument */
446 <      args_info->nbins_x_orig = 0;
447 <    }
448 <  if (args_info->nbins_y_orig)
449 <    {
450 <      free (args_info->nbins_y_orig); /* free previous argument */
451 <      args_info->nbins_y_orig = 0;
452 <    }
453 <  if (args_info->nanglebins_orig)
454 <    {
455 <      free (args_info->nanglebins_orig); /* free previous argument */
456 <      args_info->nanglebins_orig = 0;
457 <    }
458 <  if (args_info->length_orig)
459 <    {
460 <      free (args_info->length_orig); /* free previous argument */
461 <      args_info->length_orig = 0;
462 <    }
463 <  if (args_info->zoffset_orig)
464 <    {
465 <      free (args_info->zoffset_orig); /* free previous argument */
466 <      args_info->zoffset_orig = 0;
467 <    }
468 <  if (args_info->sele1_arg)
469 <    {
470 <      free (args_info->sele1_arg); /* free previous argument */
471 <      args_info->sele1_arg = 0;
472 <    }
473 <  if (args_info->sele1_orig)
474 <    {
475 <      free (args_info->sele1_orig); /* free previous argument */
476 <      args_info->sele1_orig = 0;
477 <    }
478 <  if (args_info->sele2_arg)
479 <    {
480 <      free (args_info->sele2_arg); /* free previous argument */
481 <      args_info->sele2_arg = 0;
482 <    }
483 <  if (args_info->sele2_orig)
484 <    {
485 <      free (args_info->sele2_orig); /* free previous argument */
486 <      args_info->sele2_orig = 0;
487 <    }
488 <  if (args_info->sele3_arg)
489 <    {
490 <      free (args_info->sele3_arg); /* free previous argument */
491 <      args_info->sele3_arg = 0;
492 <    }
493 <  if (args_info->sele3_orig)
494 <    {
495 <      free (args_info->sele3_orig); /* free previous argument */
496 <      args_info->sele3_orig = 0;
497 <    }
498 <  if (args_info->refsele_arg)
499 <    {
500 <      free (args_info->refsele_arg); /* free previous argument */
501 <      args_info->refsele_arg = 0;
502 <    }
503 <  if (args_info->refsele_orig)
504 <    {
505 <      free (args_info->refsele_orig); /* free previous argument */
506 <      args_info->refsele_orig = 0;
507 <    }
508 <  if (args_info->molname_arg)
509 <    {
510 <      free (args_info->molname_arg); /* free previous argument */
511 <      args_info->molname_arg = 0;
512 <    }
513 <  if (args_info->molname_orig)
514 <    {
515 <      free (args_info->molname_orig); /* free previous argument */
516 <      args_info->molname_orig = 0;
517 <    }
518 <  if (args_info->begin_orig)
269 <    {
270 <      free (args_info->begin_orig); /* free previous argument */
271 <      args_info->begin_orig = 0;
272 <    }
273 <  if (args_info->end_orig)
274 <    {
275 <      free (args_info->end_orig); /* free previous argument */
276 <      args_info->end_orig = 0;
277 <    }
418 >
419 >  if (args_info->help_given)
420 >    write_into_file(outfile, "help", 0, 0 );
421 >  if (args_info->version_given)
422 >    write_into_file(outfile, "version", 0, 0 );
423 >  if (args_info->input_given)
424 >    write_into_file(outfile, "input", args_info->input_orig, 0);
425 >  if (args_info->output_given)
426 >    write_into_file(outfile, "output", args_info->output_orig, 0);
427 >  if (args_info->step_given)
428 >    write_into_file(outfile, "step", args_info->step_orig, 0);
429 >  if (args_info->nbins_given)
430 >    write_into_file(outfile, "nbins", args_info->nbins_orig, 0);
431 >  if (args_info->nbins_x_given)
432 >    write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0);
433 >  if (args_info->nbins_y_given)
434 >    write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0);
435 >  if (args_info->nbins_z_given)
436 >    write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
437 >  if (args_info->nanglebins_given)
438 >    write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
439 >  if (args_info->rcut_given)
440 >    write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
441 >  if (args_info->dz_given)
442 >    write_into_file(outfile, "dz", args_info->dz_orig, 0);
443 >  if (args_info->length_given)
444 >    write_into_file(outfile, "length", args_info->length_orig, 0);
445 >  if (args_info->zlength_given)
446 >    write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
447 >  if (args_info->zoffset_given)
448 >    write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
449 >  if (args_info->sele1_given)
450 >    write_into_file(outfile, "sele1", args_info->sele1_orig, 0);
451 >  if (args_info->sele2_given)
452 >    write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
453 >  if (args_info->sele3_given)
454 >    write_into_file(outfile, "sele3", args_info->sele3_orig, 0);
455 >  if (args_info->refsele_given)
456 >    write_into_file(outfile, "refsele", args_info->refsele_orig, 0);
457 >  if (args_info->comsele_given)
458 >    write_into_file(outfile, "comsele", args_info->comsele_orig, 0);
459 >  if (args_info->seleoffset_given)
460 >    write_into_file(outfile, "seleoffset", args_info->seleoffset_orig, 0);
461 >  if (args_info->molname_given)
462 >    write_into_file(outfile, "molname", args_info->molname_orig, 0);
463 >  if (args_info->begin_given)
464 >    write_into_file(outfile, "begin", args_info->begin_orig, 0);
465 >  if (args_info->end_given)
466 >    write_into_file(outfile, "end", args_info->end_orig, 0);
467 >  if (args_info->radius_given)
468 >    write_into_file(outfile, "radius", args_info->radius_orig, 0);
469 >  if (args_info->bo_given)
470 >    write_into_file(outfile, "bo", 0, 0 );
471 >  if (args_info->bor_given)
472 >    write_into_file(outfile, "bor", 0, 0 );
473 >  if (args_info->bad_given)
474 >    write_into_file(outfile, "bad", 0, 0 );
475 >  if (args_info->count_given)
476 >    write_into_file(outfile, "count", 0, 0 );
477 >  if (args_info->gofr_given)
478 >    write_into_file(outfile, "gofr", 0, 0 );
479 >  if (args_info->gofz_given)
480 >    write_into_file(outfile, "gofz", 0, 0 );
481 >  if (args_info->r_theta_given)
482 >    write_into_file(outfile, "r_theta", 0, 0 );
483 >  if (args_info->r_omega_given)
484 >    write_into_file(outfile, "r_omega", 0, 0 );
485 >  if (args_info->r_z_given)
486 >    write_into_file(outfile, "r_z", 0, 0 );
487 >  if (args_info->theta_omega_given)
488 >    write_into_file(outfile, "theta_omega", 0, 0 );
489 >  if (args_info->gxyz_given)
490 >    write_into_file(outfile, "gxyz", 0, 0 );
491 >  if (args_info->twodgofr_given)
492 >    write_into_file(outfile, "twodgofr", 0, 0 );
493 >  if (args_info->p2_given)
494 >    write_into_file(outfile, "p2", 0, 0 );
495 >  if (args_info->rp2_given)
496 >    write_into_file(outfile, "rp2", 0, 0 );
497 >  if (args_info->scd_given)
498 >    write_into_file(outfile, "scd", 0, 0 );
499 >  if (args_info->density_given)
500 >    write_into_file(outfile, "density", 0, 0 );
501 >  if (args_info->slab_density_given)
502 >    write_into_file(outfile, "slab_density", 0, 0 );
503 >  if (args_info->p_angle_given)
504 >    write_into_file(outfile, "p_angle", 0, 0 );
505 >  if (args_info->hxy_given)
506 >    write_into_file(outfile, "hxy", 0, 0 );
507 >  if (args_info->rho_r_given)
508 >    write_into_file(outfile, "rho_r", 0, 0 );
509 >  if (args_info->angle_r_given)
510 >    write_into_file(outfile, "angle_r", 0, 0 );
511 >  if (args_info->hullvol_given)
512 >    write_into_file(outfile, "hullvol", 0, 0 );
513 >  if (args_info->rodlength_given)
514 >    write_into_file(outfile, "rodlength", 0, 0 );
515 >  if (args_info->tet_param_given)
516 >    write_into_file(outfile, "tet_param", 0, 0 );
517 >  if (args_info->tet_param_z_given)
518 >    write_into_file(outfile, "tet_param_z", 0, 0 );
519    
520 <  clear_given (args_info);
520 >
521 >  i = EXIT_SUCCESS;
522 >  return i;
523   }
524  
525   int
# Line 293 | Line 536 | cmdline_parser_file_save(const char *filename, struct
536        return EXIT_FAILURE;
537      }
538  
539 <  if (args_info->help_given) {
297 <    fprintf(outfile, "%s\n", "help");
298 <  }
299 <  if (args_info->version_given) {
300 <    fprintf(outfile, "%s\n", "version");
301 <  }
302 <  if (args_info->input_given) {
303 <    if (args_info->input_orig) {
304 <      fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig);
305 <    } else {
306 <      fprintf(outfile, "%s\n", "input");
307 <    }
308 <  }
309 <  if (args_info->output_given) {
310 <    if (args_info->output_orig) {
311 <      fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
312 <    } else {
313 <      fprintf(outfile, "%s\n", "output");
314 <    }
315 <  }
316 <  if (args_info->step_given) {
317 <    if (args_info->step_orig) {
318 <      fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig);
319 <    } else {
320 <      fprintf(outfile, "%s\n", "step");
321 <    }
322 <  }
323 <  if (args_info->nrbins_given) {
324 <    if (args_info->nrbins_orig) {
325 <      fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig);
326 <    } else {
327 <      fprintf(outfile, "%s\n", "nrbins");
328 <    }
329 <  }
330 <  if (args_info->nbins_x_given) {
331 <    if (args_info->nbins_x_orig) {
332 <      fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig);
333 <    } else {
334 <      fprintf(outfile, "%s\n", "nbins_x");
335 <    }
336 <  }
337 <  if (args_info->nbins_y_given) {
338 <    if (args_info->nbins_y_orig) {
339 <      fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig);
340 <    } else {
341 <      fprintf(outfile, "%s\n", "nbins_y");
342 <    }
343 <  }
344 <  if (args_info->nanglebins_given) {
345 <    if (args_info->nanglebins_orig) {
346 <      fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig);
347 <    } else {
348 <      fprintf(outfile, "%s\n", "nanglebins");
349 <    }
350 <  }
351 <  if (args_info->length_given) {
352 <    if (args_info->length_orig) {
353 <      fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig);
354 <    } else {
355 <      fprintf(outfile, "%s\n", "length");
356 <    }
357 <  }
358 <  if (args_info->zoffset_given) {
359 <    if (args_info->zoffset_orig) {
360 <      fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig);
361 <    } else {
362 <      fprintf(outfile, "%s\n", "zoffset");
363 <    }
364 <  }
365 <  if (args_info->sele1_given) {
366 <    if (args_info->sele1_orig) {
367 <      fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig);
368 <    } else {
369 <      fprintf(outfile, "%s\n", "sele1");
370 <    }
371 <  }
372 <  if (args_info->sele2_given) {
373 <    if (args_info->sele2_orig) {
374 <      fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig);
375 <    } else {
376 <      fprintf(outfile, "%s\n", "sele2");
377 <    }
378 <  }
379 <  if (args_info->sele3_given) {
380 <    if (args_info->sele3_orig) {
381 <      fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig);
382 <    } else {
383 <      fprintf(outfile, "%s\n", "sele3");
384 <    }
385 <  }
386 <  if (args_info->refsele_given) {
387 <    if (args_info->refsele_orig) {
388 <      fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig);
389 <    } else {
390 <      fprintf(outfile, "%s\n", "refsele");
391 <    }
392 <  }
393 <  if (args_info->molname_given) {
394 <    if (args_info->molname_orig) {
395 <      fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig);
396 <    } else {
397 <      fprintf(outfile, "%s\n", "molname");
398 <    }
399 <  }
400 <  if (args_info->begin_given) {
401 <    if (args_info->begin_orig) {
402 <      fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig);
403 <    } else {
404 <      fprintf(outfile, "%s\n", "begin");
405 <    }
406 <  }
407 <  if (args_info->end_given) {
408 <    if (args_info->end_orig) {
409 <      fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig);
410 <    } else {
411 <      fprintf(outfile, "%s\n", "end");
412 <    }
413 <  }
414 <  if (args_info->gofr_given) {
415 <    fprintf(outfile, "%s\n", "gofr");
416 <  }
417 <  if (args_info->r_theta_given) {
418 <    fprintf(outfile, "%s\n", "r_theta");
419 <  }
420 <  if (args_info->r_omega_given) {
421 <    fprintf(outfile, "%s\n", "r_omega");
422 <  }
423 <  if (args_info->theta_omega_given) {
424 <    fprintf(outfile, "%s\n", "theta_omega");
425 <  }
426 <  if (args_info->gxyz_given) {
427 <    fprintf(outfile, "%s\n", "gxyz");
428 <  }
429 <  if (args_info->p2_given) {
430 <    fprintf(outfile, "%s\n", "p2");
431 <  }
432 <  if (args_info->rp2_given) {
433 <    fprintf(outfile, "%s\n", "rp2");
434 <  }
435 <  if (args_info->scd_given) {
436 <    fprintf(outfile, "%s\n", "scd");
437 <  }
438 <  if (args_info->density_given) {
439 <    fprintf(outfile, "%s\n", "density");
440 <  }
441 <  if (args_info->slab_density_given) {
442 <    fprintf(outfile, "%s\n", "slab_density");
443 <  }
444 <  if (args_info->hxy_given) {
445 <    fprintf(outfile, "%s\n", "hxy");
446 <  }
447 <  
539 >  i = cmdline_parser_dump(outfile, args_info);
540    fclose (outfile);
541  
450  i = EXIT_SUCCESS;
542    return i;
543   }
544  
# Line 457 | Line 548 | cmdline_parser_free (struct gengetopt_args_info *args_
548    cmdline_parser_release (args_info);
549   }
550  
551 <
461 < /* gengetopt_strdup() */
462 < /* strdup.c replacement of strdup, which is not standard */
551 > /** @brief replacement of strdup, which is not standard */
552   char *
553   gengetopt_strdup (const char *s)
554   {
555 <  char *result = NULL;
555 >  char *result = 0;
556    if (!s)
557      return result;
558  
# Line 475 | Line 564 | static void
564   }
565  
566   static void
478 reset_group_staticProps(struct gengetopt_args_info *args_info);
479
480 static void
567   reset_group_staticProps(struct gengetopt_args_info *args_info)
568   {
569    if (! args_info->staticProps_group_counter)
570      return;
571    
572 +  args_info->bo_given = 0 ;
573 +  args_info->bor_given = 0 ;
574 +  args_info->bad_given = 0 ;
575 +  args_info->count_given = 0 ;
576    args_info->gofr_given = 0 ;
577 +  args_info->gofz_given = 0 ;
578    args_info->r_theta_given = 0 ;
579    args_info->r_omega_given = 0 ;
580 +  args_info->r_z_given = 0 ;
581    args_info->theta_omega_given = 0 ;
582    args_info->gxyz_given = 0 ;
583 +  args_info->twodgofr_given = 0 ;
584    args_info->p2_given = 0 ;
585    args_info->rp2_given = 0 ;
586    args_info->scd_given = 0 ;
587    args_info->density_given = 0 ;
588    args_info->slab_density_given = 0 ;
589 +  args_info->p_angle_given = 0 ;
590    args_info->hxy_given = 0 ;
591 +  args_info->rho_r_given = 0 ;
592 +  args_info->angle_r_given = 0 ;
593 +  args_info->hullvol_given = 0 ;
594 +  args_info->rodlength_given = 0 ;
595 +  args_info->tet_param_given = 0 ;
596 +  args_info->tet_param_z_given = 0 ;
597  
598    args_info->staticProps_group_counter = 0;
599   }
600  
601   int
602 < cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
602 > cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info)
603   {
604    return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
605   }
606  
607   int
608 < cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
608 > cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info,
609 >                   struct cmdline_parser_params *params)
610   {
611    int result;
612 +  result = cmdline_parser_internal (argc, argv, args_info, params, 0);
613  
614 <  result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
614 >  if (result == EXIT_FAILURE)
615 >    {
616 >      cmdline_parser_free (args_info);
617 >      exit (EXIT_FAILURE);
618 >    }
619 >  
620 >  return result;
621 > }
622  
623 + int
624 + cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
625 + {
626 +  int result;
627 +  struct cmdline_parser_params params;
628 +  
629 +  params.override = override;
630 +  params.initialize = initialize;
631 +  params.check_required = check_required;
632 +  params.check_ambiguity = 0;
633 +  params.print_errors = 1;
634 +
635 +  result = cmdline_parser_internal (argc, argv, args_info, &params, 0);
636 +
637    if (result == EXIT_FAILURE)
638      {
639        cmdline_parser_free (args_info);
# Line 525 | Line 648 | cmdline_parser_required (struct gengetopt_args_info *a
648   {
649    int result = EXIT_SUCCESS;
650  
651 <  if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
651 >  if (cmdline_parser_required2(args_info, prog_name, 0) > 0)
652      result = EXIT_FAILURE;
653  
654    if (result == EXIT_FAILURE)
# Line 541 | Line 664 | cmdline_parser_required2 (struct gengetopt_args_info *
664   cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
665   {
666    int error = 0;
667 +  FIX_UNUSED (additional_error);
668  
669 +  /* checks for required options */
670    if (! args_info->input_given)
671      {
672        fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : ""));
673        error = 1;
674      }
675 +  
676    if (args_info->staticProps_group_counter == 0)
677      {
678 <      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 : ""));
678 >      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 : ""));
679        error = 1;
680      }
681    
682  
683 +  /* checks for dependences among options */
684 +
685    return error;
686   }
687  
688 +
689 + static char *package_name = 0;
690 +
691 + /**
692 + * @brief updates an option
693 + * @param field the generic pointer to the field to update
694 + * @param orig_field the pointer to the orig field
695 + * @param field_given the pointer to the number of occurrence of this option
696 + * @param prev_given the pointer to the number of occurrence already seen
697 + * @param value the argument for this option (if null no arg was specified)
698 + * @param possible_values the possible values for this option (if specified)
699 + * @param default_value the default value (in case the option only accepts fixed values)
700 + * @param arg_type the type of this option
701 + * @param check_ambiguity @see cmdline_parser_params.check_ambiguity
702 + * @param override @see cmdline_parser_params.override
703 + * @param no_free whether to free a possible previous value
704 + * @param multiple_option whether this is a multiple option
705 + * @param long_opt the corresponding long option
706 + * @param short_opt the corresponding short option (or '-' if none)
707 + * @param additional_error possible further error specification
708 + */
709 + static
710 + int update_arg(void *field, char **orig_field,
711 +               unsigned int *field_given, unsigned int *prev_given,
712 +               char *value, const char *possible_values[],
713 +               const char *default_value,
714 +               cmdline_parser_arg_type arg_type,
715 +               int check_ambiguity, int override,
716 +               int no_free, int multiple_option,
717 +               const char *long_opt, char short_opt,
718 +               const char *additional_error)
719 + {
720 +  char *stop_char = 0;
721 +  const char *val = value;
722 +  int found;
723 +  char **string_field;
724 +  FIX_UNUSED (field);
725 +
726 +  stop_char = 0;
727 +  found = 0;
728 +
729 +  if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given)))
730 +    {
731 +      if (short_opt != '-')
732 +        fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n",
733 +               package_name, long_opt, short_opt,
734 +               (additional_error ? additional_error : ""));
735 +      else
736 +        fprintf (stderr, "%s: `--%s' option given more than once%s\n",
737 +               package_name, long_opt,
738 +               (additional_error ? additional_error : ""));
739 +      return 1; /* failure */
740 +    }
741 +
742 +  FIX_UNUSED (default_value);
743 +    
744 +  if (field_given && *field_given && ! override)
745 +    return 0;
746 +  if (prev_given)
747 +    (*prev_given)++;
748 +  if (field_given)
749 +    (*field_given)++;
750 +  if (possible_values)
751 +    val = possible_values[found];
752 +
753 +  switch(arg_type) {
754 +  case ARG_INT:
755 +    if (val) *((int *)field) = strtol (val, &stop_char, 0);
756 +    break;
757 +  case ARG_DOUBLE:
758 +    if (val) *((double *)field) = strtod (val, &stop_char);
759 +    break;
760 +  case ARG_STRING:
761 +    if (val) {
762 +      string_field = (char **)field;
763 +      if (!no_free && *string_field)
764 +        free (*string_field); /* free previous string */
765 +      *string_field = gengetopt_strdup (val);
766 +    }
767 +    break;
768 +  default:
769 +    break;
770 +  };
771 +
772 +  /* check numeric conversion */
773 +  switch(arg_type) {
774 +  case ARG_INT:
775 +  case ARG_DOUBLE:
776 +    if (val && !(stop_char && *stop_char == '\0')) {
777 +      fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val);
778 +      return 1; /* failure */
779 +    }
780 +    break;
781 +  default:
782 +    ;
783 +  };
784 +
785 +  /* store the original value */
786 +  switch(arg_type) {
787 +  case ARG_NO:
788 +    break;
789 +  default:
790 +    if (value && orig_field) {
791 +      if (no_free) {
792 +        *orig_field = value;
793 +      } else {
794 +        if (*orig_field)
795 +          free (*orig_field); /* free previous string */
796 +        *orig_field = gengetopt_strdup (value);
797 +      }
798 +    }
799 +  };
800 +
801 +  return 0; /* OK */
802 + }
803 +
804 +
805   int
806 < 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)
806 > cmdline_parser_internal (
807 >  int argc, char **argv, struct gengetopt_args_info *args_info,
808 >                        struct cmdline_parser_params *params, const char *additional_error)
809   {
810    int c;        /* Character of the parsed option.  */
811  
812    int error = 0;
813    struct gengetopt_args_info local_args_info;
814 +  
815 +  int override;
816 +  int initialize;
817 +  int check_required;
818 +  int check_ambiguity;
819 +  
820 +  package_name = argv[0];
821 +  
822 +  override = params->override;
823 +  initialize = params->initialize;
824 +  check_required = params->check_required;
825 +  check_ambiguity = params->check_ambiguity;
826  
827    if (initialize)
828      cmdline_parser_init (args_info);
# Line 572 | Line 831 | cmdline_parser_internal (int argc, char * const *argv,
831  
832    optarg = 0;
833    optind = 0;
834 <  opterr = 1;
834 >  opterr = params->print_errors;
835    optopt = '?';
836  
837    while (1)
838      {
839        int option_index = 0;
581      char *stop_char;
840  
841        static struct option long_options[] = {
842          { "help",       0, NULL, 'h' },
# Line 586 | Line 844 | cmdline_parser_internal (int argc, char * const *argv,
844          { "input",      1, NULL, 'i' },
845          { "output",     1, NULL, 'o' },
846          { "step",       1, NULL, 'n' },
847 <        { "nrbins",     1, NULL, 'r' },
847 >        { "nbins",      1, NULL, 'b' },
848          { "nbins_x",    1, NULL, 'x' },
849          { "nbins_y",    1, NULL, 'y' },
850 +        { "nbins_z",    1, NULL, 0 },
851          { "nanglebins", 1, NULL, 'a' },
852 <        { "length",     1, NULL, 'l' },
852 >        { "rcut",       1, NULL, 'c' },
853 >        { "dz", 1, NULL, 0 },
854 >        { "length",     1, NULL, 0 },
855 >        { "zlength",    1, NULL, 0 },
856          { "zoffset",    1, NULL, 'z' },
857          { "sele1",      1, NULL, 0 },
858          { "sele2",      1, NULL, 0 },
859          { "sele3",      1, NULL, 0 },
860          { "refsele",    1, NULL, 0 },
861 +        { "comsele",    1, NULL, 0 },
862 +        { "seleoffset", 1, NULL, 0 },
863          { "molname",    1, NULL, 0 },
864          { "begin",      1, NULL, 0 },
865          { "end",        1, NULL, 0 },
866 <        { "gofr",       0, NULL, 0 },
866 >        { "radius",     1, NULL, 0 },
867 >        { "bo", 0, NULL, 0 },
868 >        { "bor",        0, NULL, 0 },
869 >        { "bad",        0, NULL, 0 },
870 >        { "count",      0, NULL, 0 },
871 >        { "gofr",       0, NULL, 'g' },
872 >        { "gofz",       0, NULL, 0 },
873          { "r_theta",    0, NULL, 0 },
874          { "r_omega",    0, NULL, 0 },
875 +        { "r_z",        0, NULL, 0 },
876          { "theta_omega",        0, NULL, 0 },
877          { "gxyz",       0, NULL, 0 },
878 <        { "p2", 0, NULL, 0 },
878 >        { "twodgofr",   0, NULL, 0 },
879 >        { "p2", 0, NULL, 'p' },
880          { "rp2",        0, NULL, 0 },
881 <        { "scd",        0, NULL, 0 },
882 <        { "density",    0, NULL, 0 },
881 >        { "scd",        0, NULL, 's' },
882 >        { "density",    0, NULL, 'd' },
883          { "slab_density",       0, NULL, 0 },
884 +        { "p_angle",    0, NULL, 0 },
885          { "hxy",        0, NULL, 0 },
886 <        { NULL, 0, NULL, 0 }
886 >        { "rho_r",      0, NULL, 0 },
887 >        { "angle_r",    0, NULL, 0 },
888 >        { "hullvol",    0, NULL, 0 },
889 >        { "rodlength",  0, NULL, 0 },
890 >        { "tet_param",  0, NULL, 'Q' },
891 >        { "tet_param_z",        0, NULL, 0 },
892 >        { 0,  0, 0, 0 }
893        };
894  
895 <      stop_char = 0;
617 <      c = getopt_long (argc, argv, "hVi:o:n:r:x:y:a:l:z:", long_options, &option_index);
895 >      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index);
896  
897        if (c == -1) break;       /* Exit from `while (1)' loop.  */
898  
# Line 631 | Line 909 | cmdline_parser_internal (int argc, char * const *argv,
909            exit (EXIT_SUCCESS);
910  
911          case 'i':       /* input dump file.  */
912 <          if (local_args_info.input_given)
913 <            {
914 <              fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
915 <              goto failure;
916 <            }
917 <          if (args_info->input_given && ! override)
918 <            continue;
919 <          local_args_info.input_given = 1;
920 <          args_info->input_given = 1;
921 <          if (args_info->input_arg)
644 <            free (args_info->input_arg); /* free previous string */
645 <          args_info->input_arg = gengetopt_strdup (optarg);
646 <          if (args_info->input_orig)
647 <            free (args_info->input_orig); /* free previous string */
648 <          args_info->input_orig = gengetopt_strdup (optarg);
912 >        
913 >        
914 >          if (update_arg( (void *)&(args_info->input_arg),
915 >               &(args_info->input_orig), &(args_info->input_given),
916 >              &(local_args_info.input_given), optarg, 0, 0, ARG_STRING,
917 >              check_ambiguity, override, 0, 0,
918 >              "input", 'i',
919 >              additional_error))
920 >            goto failure;
921 >        
922            break;
650
923          case 'o':       /* output file name.  */
924 <          if (local_args_info.output_given)
925 <            {
926 <              fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
927 <              goto failure;
928 <            }
929 <          if (args_info->output_given && ! override)
930 <            continue;
931 <          local_args_info.output_given = 1;
932 <          args_info->output_given = 1;
933 <          if (args_info->output_arg)
662 <            free (args_info->output_arg); /* free previous string */
663 <          args_info->output_arg = gengetopt_strdup (optarg);
664 <          if (args_info->output_orig)
665 <            free (args_info->output_orig); /* free previous string */
666 <          args_info->output_orig = gengetopt_strdup (optarg);
924 >        
925 >        
926 >          if (update_arg( (void *)&(args_info->output_arg),
927 >               &(args_info->output_orig), &(args_info->output_given),
928 >              &(local_args_info.output_given), optarg, 0, 0, ARG_STRING,
929 >              check_ambiguity, override, 0, 0,
930 >              "output", 'o',
931 >              additional_error))
932 >            goto failure;
933 >        
934            break;
668
935          case 'n':       /* process every n frame.  */
936 <          if (local_args_info.step_given)
937 <            {
938 <              fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
939 <              goto failure;
940 <            }
941 <          if (args_info->step_given && ! override)
942 <            continue;
943 <          local_args_info.step_given = 1;
678 <          args_info->step_given = 1;
679 <          args_info->step_arg = strtol (optarg, &stop_char, 0);
680 <          if (!(stop_char && *stop_char == '\0')) {
681 <            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
936 >        
937 >        
938 >          if (update_arg( (void *)&(args_info->step_arg),
939 >               &(args_info->step_orig), &(args_info->step_given),
940 >              &(local_args_info.step_given), optarg, 0, "1", ARG_INT,
941 >              check_ambiguity, override, 0, 0,
942 >              "step", 'n',
943 >              additional_error))
944              goto failure;
945 <          }
684 <          if (args_info->step_orig)
685 <            free (args_info->step_orig); /* free previous string */
686 <          args_info->step_orig = gengetopt_strdup (optarg);
945 >        
946            break;
947 <
948 <        case 'r':       /* number of bins for distance.  */
949 <          if (local_args_info.nrbins_given)
950 <            {
951 <              fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
952 <              goto failure;
953 <            }
954 <          if (args_info->nrbins_given && ! override)
955 <            continue;
697 <          local_args_info.nrbins_given = 1;
698 <          args_info->nrbins_given = 1;
699 <          args_info->nrbins_arg = strtol (optarg, &stop_char, 0);
700 <          if (!(stop_char && *stop_char == '\0')) {
701 <            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
947 >        case 'b':       /* number of bins (general purpose).  */
948 >        
949 >        
950 >          if (update_arg( (void *)&(args_info->nbins_arg),
951 >               &(args_info->nbins_orig), &(args_info->nbins_given),
952 >              &(local_args_info.nbins_given), optarg, 0, "100", ARG_INT,
953 >              check_ambiguity, override, 0, 0,
954 >              "nbins", 'b',
955 >              additional_error))
956              goto failure;
957 <          }
704 <          if (args_info->nrbins_orig)
705 <            free (args_info->nrbins_orig); /* free previous string */
706 <          args_info->nrbins_orig = gengetopt_strdup (optarg);
957 >        
958            break;
708
959          case 'x':       /* number of bins in x axis.  */
960 <          if (local_args_info.nbins_x_given)
961 <            {
962 <              fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
963 <              goto failure;
964 <            }
965 <          if (args_info->nbins_x_given && ! override)
966 <            continue;
967 <          local_args_info.nbins_x_given = 1;
718 <          args_info->nbins_x_given = 1;
719 <          args_info->nbins_x_arg = strtol (optarg, &stop_char, 0);
720 <          if (!(stop_char && *stop_char == '\0')) {
721 <            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
960 >        
961 >        
962 >          if (update_arg( (void *)&(args_info->nbins_x_arg),
963 >               &(args_info->nbins_x_orig), &(args_info->nbins_x_given),
964 >              &(local_args_info.nbins_x_given), optarg, 0, "100", ARG_INT,
965 >              check_ambiguity, override, 0, 0,
966 >              "nbins_x", 'x',
967 >              additional_error))
968              goto failure;
969 <          }
724 <          if (args_info->nbins_x_orig)
725 <            free (args_info->nbins_x_orig); /* free previous string */
726 <          args_info->nbins_x_orig = gengetopt_strdup (optarg);
969 >        
970            break;
728
971          case 'y':       /* number of bins in y axis.  */
972 <          if (local_args_info.nbins_y_given)
973 <            {
974 <              fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
975 <              goto failure;
976 <            }
977 <          if (args_info->nbins_y_given && ! override)
978 <            continue;
979 <          local_args_info.nbins_y_given = 1;
738 <          args_info->nbins_y_given = 1;
739 <          args_info->nbins_y_arg = strtol (optarg, &stop_char, 0);
740 <          if (!(stop_char && *stop_char == '\0')) {
741 <            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
972 >        
973 >        
974 >          if (update_arg( (void *)&(args_info->nbins_y_arg),
975 >               &(args_info->nbins_y_orig), &(args_info->nbins_y_given),
976 >              &(local_args_info.nbins_y_given), optarg, 0, "100", ARG_INT,
977 >              check_ambiguity, override, 0, 0,
978 >              "nbins_y", 'y',
979 >              additional_error))
980              goto failure;
981 <          }
744 <          if (args_info->nbins_y_orig)
745 <            free (args_info->nbins_y_orig); /* free previous string */
746 <          args_info->nbins_y_orig = gengetopt_strdup (optarg);
981 >        
982            break;
748
983          case 'a':       /* number of bins for cos(angle).  */
984 <          if (local_args_info.nanglebins_given)
985 <            {
986 <              fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
987 <              goto failure;
988 <            }
989 <          if (args_info->nanglebins_given && ! override)
990 <            continue;
991 <          local_args_info.nanglebins_given = 1;
758 <          args_info->nanglebins_given = 1;
759 <          args_info->nanglebins_arg = strtol (optarg, &stop_char, 0);
760 <          if (!(stop_char && *stop_char == '\0')) {
761 <            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
984 >        
985 >        
986 >          if (update_arg( (void *)&(args_info->nanglebins_arg),
987 >               &(args_info->nanglebins_orig), &(args_info->nanglebins_given),
988 >              &(local_args_info.nanglebins_given), optarg, 0, "50", ARG_INT,
989 >              check_ambiguity, override, 0, 0,
990 >              "nanglebins", 'a',
991 >              additional_error))
992              goto failure;
993 <          }
764 <          if (args_info->nanglebins_orig)
765 <            free (args_info->nanglebins_orig); /* free previous string */
766 <          args_info->nanglebins_orig = gengetopt_strdup (optarg);
993 >        
994            break;
995 <
996 <        case 'l':       /* maximum length (Defaults to 1/2 smallest length of first frame).  */
997 <          if (local_args_info.length_given)
998 <            {
999 <              fprintf (stderr, "%s: `--length' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1000 <              goto failure;
1001 <            }
1002 <          if (args_info->length_given && ! override)
1003 <            continue;
777 <          local_args_info.length_given = 1;
778 <          args_info->length_given = 1;
779 <          args_info->length_arg = strtod (optarg, &stop_char);
780 <          if (!(stop_char && *stop_char == '\0')) {
781 <            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
995 >        case 'c':       /* cutoff radius (rcut).  */
996 >        
997 >        
998 >          if (update_arg( (void *)&(args_info->rcut_arg),
999 >               &(args_info->rcut_orig), &(args_info->rcut_given),
1000 >              &(local_args_info.rcut_given), optarg, 0, 0, ARG_DOUBLE,
1001 >              check_ambiguity, override, 0, 0,
1002 >              "rcut", 'c',
1003 >              additional_error))
1004              goto failure;
1005 <          }
784 <          if (args_info->length_orig)
785 <            free (args_info->length_orig); /* free previous string */
786 <          args_info->length_orig = gengetopt_strdup (optarg);
1005 >        
1006            break;
788
1007          case 'z':       /* Where to set the zero for the slab_density calculation.  */
1008 <          if (local_args_info.zoffset_given)
1009 <            {
1010 <              fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1011 <              goto failure;
1012 <            }
1013 <          if (args_info->zoffset_given && ! override)
1014 <            continue;
1015 <          local_args_info.zoffset_given = 1;
798 <          args_info->zoffset_given = 1;
799 <          args_info->zoffset_arg = strtod (optarg, &stop_char);
800 <          if (!(stop_char && *stop_char == '\0')) {
801 <            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1008 >        
1009 >        
1010 >          if (update_arg( (void *)&(args_info->zoffset_arg),
1011 >               &(args_info->zoffset_orig), &(args_info->zoffset_given),
1012 >              &(local_args_info.zoffset_given), optarg, 0, "0", ARG_DOUBLE,
1013 >              check_ambiguity, override, 0, 0,
1014 >              "zoffset", 'z',
1015 >              additional_error))
1016              goto failure;
1017 <          }
804 <          if (args_info->zoffset_orig)
805 <            free (args_info->zoffset_orig); /* free previous string */
806 <          args_info->zoffset_orig = gengetopt_strdup (optarg);
1017 >        
1018            break;
1019 +        case 'g':       /* g(r).  */
1020 +        
1021 +          if (args_info->staticProps_group_counter && override)
1022 +            reset_group_staticProps (args_info);
1023 +          args_info->staticProps_group_counter += 1;
1024 +        
1025 +          if (update_arg( 0 ,
1026 +               0 , &(args_info->gofr_given),
1027 +              &(local_args_info.gofr_given), optarg, 0, 0, ARG_NO,
1028 +              check_ambiguity, override, 0, 0,
1029 +              "gofr", 'g',
1030 +              additional_error))
1031 +            goto failure;
1032 +        
1033 +          break;
1034 +        case 'p':       /* p2 order parameter (--sele1 must be specified, --sele2 is optional).  */
1035 +        
1036 +          if (args_info->staticProps_group_counter && override)
1037 +            reset_group_staticProps (args_info);
1038 +          args_info->staticProps_group_counter += 1;
1039 +        
1040 +          if (update_arg( 0 ,
1041 +               0 , &(args_info->p2_given),
1042 +              &(local_args_info.p2_given), optarg, 0, 0, ARG_NO,
1043 +              check_ambiguity, override, 0, 0,
1044 +              "p2", 'p',
1045 +              additional_error))
1046 +            goto failure;
1047 +        
1048 +          break;
1049 +        case 's':       /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
1050 +        
1051 +          if (args_info->staticProps_group_counter && override)
1052 +            reset_group_staticProps (args_info);
1053 +          args_info->staticProps_group_counter += 1;
1054 +        
1055 +          if (update_arg( 0 ,
1056 +               0 , &(args_info->scd_given),
1057 +              &(local_args_info.scd_given), optarg, 0, 0, ARG_NO,
1058 +              check_ambiguity, override, 0, 0,
1059 +              "scd", 's',
1060 +              additional_error))
1061 +            goto failure;
1062 +        
1063 +          break;
1064 +        case 'd':       /* density plot.  */
1065 +        
1066 +          if (args_info->staticProps_group_counter && override)
1067 +            reset_group_staticProps (args_info);
1068 +          args_info->staticProps_group_counter += 1;
1069 +        
1070 +          if (update_arg( 0 ,
1071 +               0 , &(args_info->density_given),
1072 +              &(local_args_info.density_given), optarg, 0, 0, ARG_NO,
1073 +              check_ambiguity, override, 0, 0,
1074 +              "density", 'd',
1075 +              additional_error))
1076 +            goto failure;
1077 +        
1078 +          break;
1079 +        case 'Q':       /* tetrahedrality order parameter.  */
1080 +        
1081 +          if (args_info->staticProps_group_counter && override)
1082 +            reset_group_staticProps (args_info);
1083 +          args_info->staticProps_group_counter += 1;
1084 +        
1085 +          if (update_arg( 0 ,
1086 +               0 , &(args_info->tet_param_given),
1087 +              &(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO,
1088 +              check_ambiguity, override, 0, 0,
1089 +              "tet_param", 'Q',
1090 +              additional_error))
1091 +            goto failure;
1092 +        
1093 +          break;
1094  
809
1095          case 0: /* Long option with no short option */
1096 +          /* number of bins in z axis.  */
1097 +          if (strcmp (long_options[option_index].name, "nbins_z") == 0)
1098 +          {
1099 +          
1100 +          
1101 +            if (update_arg( (void *)&(args_info->nbins_z_arg),
1102 +                 &(args_info->nbins_z_orig), &(args_info->nbins_z_given),
1103 +                &(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT,
1104 +                check_ambiguity, override, 0, 0,
1105 +                "nbins_z", '-',
1106 +                additional_error))
1107 +              goto failure;
1108 +          
1109 +          }
1110 +          /* slab width (dz).  */
1111 +          else if (strcmp (long_options[option_index].name, "dz") == 0)
1112 +          {
1113 +          
1114 +          
1115 +            if (update_arg( (void *)&(args_info->dz_arg),
1116 +                 &(args_info->dz_orig), &(args_info->dz_given),
1117 +                &(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE,
1118 +                check_ambiguity, override, 0, 0,
1119 +                "dz", '-',
1120 +                additional_error))
1121 +              goto failure;
1122 +          
1123 +          }
1124 +          /* maximum length (Defaults to 1/2 smallest length of first frame).  */
1125 +          else if (strcmp (long_options[option_index].name, "length") == 0)
1126 +          {
1127 +          
1128 +          
1129 +            if (update_arg( (void *)&(args_info->length_arg),
1130 +                 &(args_info->length_orig), &(args_info->length_given),
1131 +                &(local_args_info.length_given), optarg, 0, 0, ARG_DOUBLE,
1132 +                check_ambiguity, override, 0, 0,
1133 +                "length", '-',
1134 +                additional_error))
1135 +              goto failure;
1136 +          
1137 +          }
1138 +          /* maximum length (Defaults to 1/2 smallest length of first frame).  */
1139 +          else if (strcmp (long_options[option_index].name, "zlength") == 0)
1140 +          {
1141 +          
1142 +          
1143 +            if (update_arg( (void *)&(args_info->zlength_arg),
1144 +                 &(args_info->zlength_orig), &(args_info->zlength_given),
1145 +                &(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1146 +                check_ambiguity, override, 0, 0,
1147 +                "zlength", '-',
1148 +                additional_error))
1149 +              goto failure;
1150 +          
1151 +          }
1152            /* select the first stuntdouble set.  */
1153 <          if (strcmp (long_options[option_index].name, "sele1") == 0)
1153 >          else if (strcmp (long_options[option_index].name, "sele1") == 0)
1154            {
1155 <            if (local_args_info.sele1_given)
1156 <              {
1157 <                fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1158 <                goto failure;
1159 <              }
1160 <            if (args_info->sele1_given && ! override)
1161 <              continue;
1162 <            local_args_info.sele1_given = 1;
1163 <            args_info->sele1_given = 1;
1164 <            if (args_info->sele1_arg)
824 <              free (args_info->sele1_arg); /* free previous string */
825 <            args_info->sele1_arg = gengetopt_strdup (optarg);
826 <            if (args_info->sele1_orig)
827 <              free (args_info->sele1_orig); /* free previous string */
828 <            args_info->sele1_orig = gengetopt_strdup (optarg);
1155 >          
1156 >          
1157 >            if (update_arg( (void *)&(args_info->sele1_arg),
1158 >                 &(args_info->sele1_orig), &(args_info->sele1_given),
1159 >                &(local_args_info.sele1_given), optarg, 0, 0, ARG_STRING,
1160 >                check_ambiguity, override, 0, 0,
1161 >                "sele1", '-',
1162 >                additional_error))
1163 >              goto failure;
1164 >          
1165            }
1166            /* select the second stuntdouble set.  */
1167            else if (strcmp (long_options[option_index].name, "sele2") == 0)
1168            {
1169 <            if (local_args_info.sele2_given)
1170 <              {
1171 <                fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1172 <                goto failure;
1173 <              }
1174 <            if (args_info->sele2_given && ! override)
1175 <              continue;
1176 <            local_args_info.sele2_given = 1;
1177 <            args_info->sele2_given = 1;
1178 <            if (args_info->sele2_arg)
843 <              free (args_info->sele2_arg); /* free previous string */
844 <            args_info->sele2_arg = gengetopt_strdup (optarg);
845 <            if (args_info->sele2_orig)
846 <              free (args_info->sele2_orig); /* free previous string */
847 <            args_info->sele2_orig = gengetopt_strdup (optarg);
1169 >          
1170 >          
1171 >            if (update_arg( (void *)&(args_info->sele2_arg),
1172 >                 &(args_info->sele2_orig), &(args_info->sele2_given),
1173 >                &(local_args_info.sele2_given), optarg, 0, 0, ARG_STRING,
1174 >                check_ambiguity, override, 0, 0,
1175 >                "sele2", '-',
1176 >                additional_error))
1177 >              goto failure;
1178 >          
1179            }
1180            /* select the third stuntdouble set.  */
1181            else if (strcmp (long_options[option_index].name, "sele3") == 0)
1182            {
1183 <            if (local_args_info.sele3_given)
1184 <              {
1185 <                fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1186 <                goto failure;
1187 <              }
1188 <            if (args_info->sele3_given && ! override)
1189 <              continue;
1190 <            local_args_info.sele3_given = 1;
1191 <            args_info->sele3_given = 1;
1192 <            if (args_info->sele3_arg)
862 <              free (args_info->sele3_arg); /* free previous string */
863 <            args_info->sele3_arg = gengetopt_strdup (optarg);
864 <            if (args_info->sele3_orig)
865 <              free (args_info->sele3_orig); /* free previous string */
866 <            args_info->sele3_orig = gengetopt_strdup (optarg);
1183 >          
1184 >          
1185 >            if (update_arg( (void *)&(args_info->sele3_arg),
1186 >                 &(args_info->sele3_orig), &(args_info->sele3_given),
1187 >                &(local_args_info.sele3_given), optarg, 0, 0, ARG_STRING,
1188 >                check_ambiguity, override, 0, 0,
1189 >                "sele3", '-',
1190 >                additional_error))
1191 >              goto failure;
1192 >          
1193            }
1194            /* select reference (use and only use with --gxyz).  */
1195            else if (strcmp (long_options[option_index].name, "refsele") == 0)
1196            {
1197 <            if (local_args_info.refsele_given)
1198 <              {
1199 <                fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1200 <                goto failure;
1201 <              }
1202 <            if (args_info->refsele_given && ! override)
1203 <              continue;
1204 <            local_args_info.refsele_given = 1;
1205 <            args_info->refsele_given = 1;
1206 <            if (args_info->refsele_arg)
881 <              free (args_info->refsele_arg); /* free previous string */
882 <            args_info->refsele_arg = gengetopt_strdup (optarg);
883 <            if (args_info->refsele_orig)
884 <              free (args_info->refsele_orig); /* free previous string */
885 <            args_info->refsele_orig = gengetopt_strdup (optarg);
1197 >          
1198 >          
1199 >            if (update_arg( (void *)&(args_info->refsele_arg),
1200 >                 &(args_info->refsele_orig), &(args_info->refsele_given),
1201 >                &(local_args_info.refsele_given), optarg, 0, 0, ARG_STRING,
1202 >                check_ambiguity, override, 0, 0,
1203 >                "refsele", '-',
1204 >                additional_error))
1205 >              goto failure;
1206 >          
1207            }
1208 +          /* select stunt doubles for center-of-mass reference point.  */
1209 +          else if (strcmp (long_options[option_index].name, "comsele") == 0)
1210 +          {
1211 +          
1212 +          
1213 +            if (update_arg( (void *)&(args_info->comsele_arg),
1214 +                 &(args_info->comsele_orig), &(args_info->comsele_given),
1215 +                &(local_args_info.comsele_given), optarg, 0, 0, ARG_STRING,
1216 +                check_ambiguity, override, 0, 0,
1217 +                "comsele", '-',
1218 +                additional_error))
1219 +              goto failure;
1220 +          
1221 +          }
1222 +          /* global index offset for a second object (used to define a vector between sites in molecule).  */
1223 +          else if (strcmp (long_options[option_index].name, "seleoffset") == 0)
1224 +          {
1225 +          
1226 +          
1227 +            if (update_arg( (void *)&(args_info->seleoffset_arg),
1228 +                 &(args_info->seleoffset_orig), &(args_info->seleoffset_given),
1229 +                &(local_args_info.seleoffset_given), optarg, 0, 0, ARG_INT,
1230 +                check_ambiguity, override, 0, 0,
1231 +                "seleoffset", '-',
1232 +                additional_error))
1233 +              goto failure;
1234 +          
1235 +          }
1236            /* molecule name.  */
1237            else if (strcmp (long_options[option_index].name, "molname") == 0)
1238            {
1239 <            if (local_args_info.molname_given)
1240 <              {
1241 <                fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1242 <                goto failure;
1243 <              }
1244 <            if (args_info->molname_given && ! override)
1245 <              continue;
1246 <            local_args_info.molname_given = 1;
1247 <            args_info->molname_given = 1;
1248 <            if (args_info->molname_arg)
900 <              free (args_info->molname_arg); /* free previous string */
901 <            args_info->molname_arg = gengetopt_strdup (optarg);
902 <            if (args_info->molname_orig)
903 <              free (args_info->molname_orig); /* free previous string */
904 <            args_info->molname_orig = gengetopt_strdup (optarg);
1239 >          
1240 >          
1241 >            if (update_arg( (void *)&(args_info->molname_arg),
1242 >                 &(args_info->molname_orig), &(args_info->molname_given),
1243 >                &(local_args_info.molname_given), optarg, 0, 0, ARG_STRING,
1244 >                check_ambiguity, override, 0, 0,
1245 >                "molname", '-',
1246 >                additional_error))
1247 >              goto failure;
1248 >          
1249            }
1250 <          /* begin interanl index.  */
1250 >          /* begin internal index.  */
1251            else if (strcmp (long_options[option_index].name, "begin") == 0)
1252            {
1253 <            if (local_args_info.begin_given)
1254 <              {
1255 <                fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1256 <                goto failure;
1257 <              }
1258 <            if (args_info->begin_given && ! override)
1259 <              continue;
1260 <            local_args_info.begin_given = 1;
917 <            args_info->begin_given = 1;
918 <            args_info->begin_arg = strtol (optarg, &stop_char, 0);
919 <            if (!(stop_char && *stop_char == '\0')) {
920 <              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1253 >          
1254 >          
1255 >            if (update_arg( (void *)&(args_info->begin_arg),
1256 >                 &(args_info->begin_orig), &(args_info->begin_given),
1257 >                &(local_args_info.begin_given), optarg, 0, 0, ARG_INT,
1258 >                check_ambiguity, override, 0, 0,
1259 >                "begin", '-',
1260 >                additional_error))
1261                goto failure;
1262 <            }
923 <            if (args_info->begin_orig)
924 <              free (args_info->begin_orig); /* free previous string */
925 <            args_info->begin_orig = gengetopt_strdup (optarg);
1262 >          
1263            }
1264            /* end internal index.  */
1265            else if (strcmp (long_options[option_index].name, "end") == 0)
1266            {
1267 <            if (local_args_info.end_given)
1268 <              {
1269 <                fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1270 <                goto failure;
1271 <              }
1272 <            if (args_info->end_given && ! override)
1273 <              continue;
1274 <            local_args_info.end_given = 1;
938 <            args_info->end_given = 1;
939 <            args_info->end_arg = strtol (optarg, &stop_char, 0);
940 <            if (!(stop_char && *stop_char == '\0')) {
941 <              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1267 >          
1268 >          
1269 >            if (update_arg( (void *)&(args_info->end_arg),
1270 >                 &(args_info->end_orig), &(args_info->end_given),
1271 >                &(local_args_info.end_given), optarg, 0, 0, ARG_INT,
1272 >                check_ambiguity, override, 0, 0,
1273 >                "end", '-',
1274 >                additional_error))
1275                goto failure;
1276 <            }
944 <            if (args_info->end_orig)
945 <              free (args_info->end_orig); /* free previous string */
946 <            args_info->end_orig = gengetopt_strdup (optarg);
1276 >          
1277            }
1278 <          /* g(r).  */
1279 <          else if (strcmp (long_options[option_index].name, "gofr") == 0)
1278 >          /* nanoparticle radius.  */
1279 >          else if (strcmp (long_options[option_index].name, "radius") == 0)
1280            {
1281 <            if (local_args_info.gofr_given)
1282 <              {
1283 <                fprintf (stderr, "%s: `--gofr' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1284 <                goto failure;
1285 <              }
1286 <            if (args_info->gofr_given && ! override)
1287 <              continue;
1288 <            local_args_info.gofr_given = 1;
1289 <            args_info->gofr_given = 1;
1281 >          
1282 >          
1283 >            if (update_arg( (void *)&(args_info->radius_arg),
1284 >                 &(args_info->radius_orig), &(args_info->radius_given),
1285 >                &(local_args_info.radius_given), optarg, 0, 0, ARG_DOUBLE,
1286 >                check_ambiguity, override, 0, 0,
1287 >                "radius", '-',
1288 >                additional_error))
1289 >              goto failure;
1290 >          
1291 >          }
1292 >          /* bond order parameter (--rcut must be specified).  */
1293 >          else if (strcmp (long_options[option_index].name, "bo") == 0)
1294 >          {
1295 >          
1296              if (args_info->staticProps_group_counter && override)
1297                reset_group_staticProps (args_info);
1298              args_info->staticProps_group_counter += 1;
1299 <            break;
1299 >          
1300 >            if (update_arg( 0 ,
1301 >                 0 , &(args_info->bo_given),
1302 >                &(local_args_info.bo_given), optarg, 0, 0, ARG_NO,
1303 >                check_ambiguity, override, 0, 0,
1304 >                "bo", '-',
1305 >                additional_error))
1306 >              goto failure;
1307 >          
1308            }
1309 +          /* bond order parameter as a function of radius (--rcut must be specified).  */
1310 +          else if (strcmp (long_options[option_index].name, "bor") == 0)
1311 +          {
1312 +          
1313 +            if (args_info->staticProps_group_counter && override)
1314 +              reset_group_staticProps (args_info);
1315 +            args_info->staticProps_group_counter += 1;
1316 +          
1317 +            if (update_arg( 0 ,
1318 +                 0 , &(args_info->bor_given),
1319 +                &(local_args_info.bor_given), optarg, 0, 0, ARG_NO,
1320 +                check_ambiguity, override, 0, 0,
1321 +                "bor", '-',
1322 +                additional_error))
1323 +              goto failure;
1324 +          
1325 +          }
1326 +          /* N(theta) bond angle density within (--rcut must be specified).  */
1327 +          else if (strcmp (long_options[option_index].name, "bad") == 0)
1328 +          {
1329 +          
1330 +            if (args_info->staticProps_group_counter && override)
1331 +              reset_group_staticProps (args_info);
1332 +            args_info->staticProps_group_counter += 1;
1333 +          
1334 +            if (update_arg( 0 ,
1335 +                 0 , &(args_info->bad_given),
1336 +                &(local_args_info.bad_given), optarg, 0, 0, ARG_NO,
1337 +                check_ambiguity, override, 0, 0,
1338 +                "bad", '-',
1339 +                additional_error))
1340 +              goto failure;
1341 +          
1342 +          }
1343 +          /* count of molecules matching selection criteria (and associated statistics).  */
1344 +          else if (strcmp (long_options[option_index].name, "count") == 0)
1345 +          {
1346 +          
1347 +            if (args_info->staticProps_group_counter && override)
1348 +              reset_group_staticProps (args_info);
1349 +            args_info->staticProps_group_counter += 1;
1350 +          
1351 +            if (update_arg( 0 ,
1352 +                 0 , &(args_info->count_given),
1353 +                &(local_args_info.count_given), optarg, 0, 0, ARG_NO,
1354 +                check_ambiguity, override, 0, 0,
1355 +                "count", '-',
1356 +                additional_error))
1357 +              goto failure;
1358 +          
1359 +          }
1360 +          /* g(z).  */
1361 +          else if (strcmp (long_options[option_index].name, "gofz") == 0)
1362 +          {
1363 +          
1364 +            if (args_info->staticProps_group_counter && override)
1365 +              reset_group_staticProps (args_info);
1366 +            args_info->staticProps_group_counter += 1;
1367 +          
1368 +            if (update_arg( 0 ,
1369 +                 0 , &(args_info->gofz_given),
1370 +                &(local_args_info.gofz_given), optarg, 0, 0, ARG_NO,
1371 +                check_ambiguity, override, 0, 0,
1372 +                "gofz", '-',
1373 +                additional_error))
1374 +              goto failure;
1375 +          
1376 +          }
1377            /* g(r, cos(theta)).  */
1378            else if (strcmp (long_options[option_index].name, "r_theta") == 0)
1379            {
1380 <            if (local_args_info.r_theta_given)
969 <              {
970 <                fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
971 <                goto failure;
972 <              }
973 <            if (args_info->r_theta_given && ! override)
974 <              continue;
975 <            local_args_info.r_theta_given = 1;
976 <            args_info->r_theta_given = 1;
1380 >          
1381              if (args_info->staticProps_group_counter && override)
1382                reset_group_staticProps (args_info);
1383              args_info->staticProps_group_counter += 1;
1384 <            break;
1384 >          
1385 >            if (update_arg( 0 ,
1386 >                 0 , &(args_info->r_theta_given),
1387 >                &(local_args_info.r_theta_given), optarg, 0, 0, ARG_NO,
1388 >                check_ambiguity, override, 0, 0,
1389 >                "r_theta", '-',
1390 >                additional_error))
1391 >              goto failure;
1392 >          
1393            }
1394            /* g(r, cos(omega)).  */
1395            else if (strcmp (long_options[option_index].name, "r_omega") == 0)
1396            {
1397 <            if (local_args_info.r_omega_given)
986 <              {
987 <                fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
988 <                goto failure;
989 <              }
990 <            if (args_info->r_omega_given && ! override)
991 <              continue;
992 <            local_args_info.r_omega_given = 1;
993 <            args_info->r_omega_given = 1;
1397 >          
1398              if (args_info->staticProps_group_counter && override)
1399                reset_group_staticProps (args_info);
1400              args_info->staticProps_group_counter += 1;
1401 <            break;
1401 >          
1402 >            if (update_arg( 0 ,
1403 >                 0 , &(args_info->r_omega_given),
1404 >                &(local_args_info.r_omega_given), optarg, 0, 0, ARG_NO,
1405 >                check_ambiguity, override, 0, 0,
1406 >                "r_omega", '-',
1407 >                additional_error))
1408 >              goto failure;
1409 >          
1410            }
1411 +          /* g(r, z).  */
1412 +          else if (strcmp (long_options[option_index].name, "r_z") == 0)
1413 +          {
1414 +          
1415 +            if (args_info->staticProps_group_counter && override)
1416 +              reset_group_staticProps (args_info);
1417 +            args_info->staticProps_group_counter += 1;
1418 +          
1419 +            if (update_arg( 0 ,
1420 +                 0 , &(args_info->r_z_given),
1421 +                &(local_args_info.r_z_given), optarg, 0, 0, ARG_NO,
1422 +                check_ambiguity, override, 0, 0,
1423 +                "r_z", '-',
1424 +                additional_error))
1425 +              goto failure;
1426 +          
1427 +          }
1428            /* g(cos(theta), cos(omega)).  */
1429            else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
1430            {
1431 <            if (local_args_info.theta_omega_given)
1003 <              {
1004 <                fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1005 <                goto failure;
1006 <              }
1007 <            if (args_info->theta_omega_given && ! override)
1008 <              continue;
1009 <            local_args_info.theta_omega_given = 1;
1010 <            args_info->theta_omega_given = 1;
1431 >          
1432              if (args_info->staticProps_group_counter && override)
1433                reset_group_staticProps (args_info);
1434              args_info->staticProps_group_counter += 1;
1435 <            break;
1435 >          
1436 >            if (update_arg( 0 ,
1437 >                 0 , &(args_info->theta_omega_given),
1438 >                &(local_args_info.theta_omega_given), optarg, 0, 0, ARG_NO,
1439 >                check_ambiguity, override, 0, 0,
1440 >                "theta_omega", '-',
1441 >                additional_error))
1442 >              goto failure;
1443 >          
1444            }
1445            /* g(x, y, z).  */
1446            else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1447            {
1448 <            if (local_args_info.gxyz_given)
1020 <              {
1021 <                fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1022 <                goto failure;
1023 <              }
1024 <            if (args_info->gxyz_given && ! override)
1025 <              continue;
1026 <            local_args_info.gxyz_given = 1;
1027 <            args_info->gxyz_given = 1;
1448 >          
1449              if (args_info->staticProps_group_counter && override)
1450                reset_group_staticProps (args_info);
1451              args_info->staticProps_group_counter += 1;
1452 <            break;
1452 >          
1453 >            if (update_arg( 0 ,
1454 >                 0 , &(args_info->gxyz_given),
1455 >                &(local_args_info.gxyz_given), optarg, 0, 0, ARG_NO,
1456 >                check_ambiguity, override, 0, 0,
1457 >                "gxyz", '-',
1458 >                additional_error))
1459 >              goto failure;
1460 >          
1461            }
1462 <          /* p2 order parameter (--sele1 and --sele2 must be specified).  */
1463 <          else if (strcmp (long_options[option_index].name, "p2") == 0)
1462 >          /* 2D g(r) (Slab width --dz must be specified).  */
1463 >          else if (strcmp (long_options[option_index].name, "twodgofr") == 0)
1464            {
1465 <            if (local_args_info.p2_given)
1037 <              {
1038 <                fprintf (stderr, "%s: `--p2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1039 <                goto failure;
1040 <              }
1041 <            if (args_info->p2_given && ! override)
1042 <              continue;
1043 <            local_args_info.p2_given = 1;
1044 <            args_info->p2_given = 1;
1465 >          
1466              if (args_info->staticProps_group_counter && override)
1467                reset_group_staticProps (args_info);
1468              args_info->staticProps_group_counter += 1;
1469 <            break;
1469 >          
1470 >            if (update_arg( 0 ,
1471 >                 0 , &(args_info->twodgofr_given),
1472 >                &(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO,
1473 >                check_ambiguity, override, 0, 0,
1474 >                "twodgofr", '-',
1475 >                additional_error))
1476 >              goto failure;
1477 >          
1478            }
1479            /* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1480            else if (strcmp (long_options[option_index].name, "rp2") == 0)
1481            {
1482 <            if (local_args_info.rp2_given)
1054 <              {
1055 <                fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1056 <                goto failure;
1057 <              }
1058 <            if (args_info->rp2_given && ! override)
1059 <              continue;
1060 <            local_args_info.rp2_given = 1;
1061 <            args_info->rp2_given = 1;
1482 >          
1483              if (args_info->staticProps_group_counter && override)
1484                reset_group_staticProps (args_info);
1485              args_info->staticProps_group_counter += 1;
1486 <            break;
1486 >          
1487 >            if (update_arg( 0 ,
1488 >                 0 , &(args_info->rp2_given),
1489 >                &(local_args_info.rp2_given), optarg, 0, 0, ARG_NO,
1490 >                check_ambiguity, override, 0, 0,
1491 >                "rp2", '-',
1492 >                additional_error))
1493 >              goto failure;
1494 >          
1495            }
1496 <          /* scd order parameter(either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
1497 <          else if (strcmp (long_options[option_index].name, "scd") == 0)
1496 >          /* slab density.  */
1497 >          else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1498            {
1499 <            if (local_args_info.scd_given)
1071 <              {
1072 <                fprintf (stderr, "%s: `--scd' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1073 <                goto failure;
1074 <              }
1075 <            if (args_info->scd_given && ! override)
1076 <              continue;
1077 <            local_args_info.scd_given = 1;
1078 <            args_info->scd_given = 1;
1499 >          
1500              if (args_info->staticProps_group_counter && override)
1501                reset_group_staticProps (args_info);
1502              args_info->staticProps_group_counter += 1;
1503 <            break;
1503 >          
1504 >            if (update_arg( 0 ,
1505 >                 0 , &(args_info->slab_density_given),
1506 >                &(local_args_info.slab_density_given), optarg, 0, 0, ARG_NO,
1507 >                check_ambiguity, override, 0, 0,
1508 >                "slab_density", '-',
1509 >                additional_error))
1510 >              goto failure;
1511 >          
1512            }
1513 <          /* density plot (--sele1 must be specified).  */
1514 <          else if (strcmp (long_options[option_index].name, "density") == 0)
1513 >          /* p(cos(theta)).  */
1514 >          else if (strcmp (long_options[option_index].name, "p_angle") == 0)
1515            {
1516 <            if (local_args_info.density_given)
1088 <              {
1089 <                fprintf (stderr, "%s: `--density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1090 <                goto failure;
1091 <              }
1092 <            if (args_info->density_given && ! override)
1093 <              continue;
1094 <            local_args_info.density_given = 1;
1095 <            args_info->density_given = 1;
1516 >          
1517              if (args_info->staticProps_group_counter && override)
1518                reset_group_staticProps (args_info);
1519              args_info->staticProps_group_counter += 1;
1520 <            break;
1520 >          
1521 >            if (update_arg( 0 ,
1522 >                 0 , &(args_info->p_angle_given),
1523 >                &(local_args_info.p_angle_given), optarg, 0, 0, ARG_NO,
1524 >                check_ambiguity, override, 0, 0,
1525 >                "p_angle", '-',
1526 >                additional_error))
1527 >              goto failure;
1528 >          
1529            }
1530 <          /* slab density (--sele1 must be specified).  */
1531 <          else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1530 >          /* hxy.  */
1531 >          else if (strcmp (long_options[option_index].name, "hxy") == 0)
1532            {
1533 <            if (local_args_info.slab_density_given)
1105 <              {
1106 <                fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1107 <                goto failure;
1108 <              }
1109 <            if (args_info->slab_density_given && ! override)
1110 <              continue;
1111 <            local_args_info.slab_density_given = 1;
1112 <            args_info->slab_density_given = 1;
1533 >          
1534              if (args_info->staticProps_group_counter && override)
1535                reset_group_staticProps (args_info);
1536              args_info->staticProps_group_counter += 1;
1537 <            break;
1537 >          
1538 >            if (update_arg( 0 ,
1539 >                 0 , &(args_info->hxy_given),
1540 >                &(local_args_info.hxy_given), optarg, 0, 0, ARG_NO,
1541 >                check_ambiguity, override, 0, 0,
1542 >                "hxy", '-',
1543 >                additional_error))
1544 >              goto failure;
1545 >          
1546            }
1547 <          /* hxy (--sele1 must be specified).  */
1548 <          else if (strcmp (long_options[option_index].name, "hxy") == 0)
1547 >          /* rho of R.  */
1548 >          else if (strcmp (long_options[option_index].name, "rho_r") == 0)
1549            {
1550 <            if (local_args_info.hxy_given)
1122 <              {
1123 <                fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1124 <                goto failure;
1125 <              }
1126 <            if (args_info->hxy_given && ! override)
1127 <              continue;
1128 <            local_args_info.hxy_given = 1;
1129 <            args_info->hxy_given = 1;
1550 >          
1551              if (args_info->staticProps_group_counter && override)
1552                reset_group_staticProps (args_info);
1553              args_info->staticProps_group_counter += 1;
1554 <            break;
1554 >          
1555 >            if (update_arg( 0 ,
1556 >                 0 , &(args_info->rho_r_given),
1557 >                &(local_args_info.rho_r_given), optarg, 0, 0, ARG_NO,
1558 >                check_ambiguity, override, 0, 0,
1559 >                "rho_r", '-',
1560 >                additional_error))
1561 >              goto failure;
1562 >          
1563            }
1564 +          /* angle of R.  */
1565 +          else if (strcmp (long_options[option_index].name, "angle_r") == 0)
1566 +          {
1567            
1568 +            if (args_info->staticProps_group_counter && override)
1569 +              reset_group_staticProps (args_info);
1570 +            args_info->staticProps_group_counter += 1;
1571 +          
1572 +            if (update_arg( 0 ,
1573 +                 0 , &(args_info->angle_r_given),
1574 +                &(local_args_info.angle_r_given), optarg, 0, 0, ARG_NO,
1575 +                check_ambiguity, override, 0, 0,
1576 +                "angle_r", '-',
1577 +                additional_error))
1578 +              goto failure;
1579 +          
1580 +          }
1581 +          /* hull volume of nanoparticle.  */
1582 +          else if (strcmp (long_options[option_index].name, "hullvol") == 0)
1583 +          {
1584 +          
1585 +            if (args_info->staticProps_group_counter && override)
1586 +              reset_group_staticProps (args_info);
1587 +            args_info->staticProps_group_counter += 1;
1588 +          
1589 +            if (update_arg( 0 ,
1590 +                 0 , &(args_info->hullvol_given),
1591 +                &(local_args_info.hullvol_given), optarg, 0, 0, ARG_NO,
1592 +                check_ambiguity, override, 0, 0,
1593 +                "hullvol", '-',
1594 +                additional_error))
1595 +              goto failure;
1596 +          
1597 +          }
1598 +          /* length of nanorod.  */
1599 +          else if (strcmp (long_options[option_index].name, "rodlength") == 0)
1600 +          {
1601 +          
1602 +            if (args_info->staticProps_group_counter && override)
1603 +              reset_group_staticProps (args_info);
1604 +            args_info->staticProps_group_counter += 1;
1605 +          
1606 +            if (update_arg( 0 ,
1607 +                 0 , &(args_info->rodlength_given),
1608 +                &(local_args_info.rodlength_given), optarg, 0, 0, ARG_NO,
1609 +                check_ambiguity, override, 0, 0,
1610 +                "rodlength", '-',
1611 +                additional_error))
1612 +              goto failure;
1613 +          
1614 +          }
1615 +          /* tetrahedrality order parameter by zbin(--sele1 must be specified).  */
1616 +          else if (strcmp (long_options[option_index].name, "tet_param_z") == 0)
1617 +          {
1618 +          
1619 +            if (args_info->staticProps_group_counter && override)
1620 +              reset_group_staticProps (args_info);
1621 +            args_info->staticProps_group_counter += 1;
1622 +          
1623 +            if (update_arg( 0 ,
1624 +                 0 , &(args_info->tet_param_z_given),
1625 +                &(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO,
1626 +                check_ambiguity, override, 0, 0,
1627 +                "tet_param_z", '-',
1628 +                additional_error))
1629 +              goto failure;
1630 +          
1631 +          }
1632 +          
1633            break;
1634          case '?':       /* Invalid option.  */
1635            /* `getopt_long' already printed an error message.  */
# Line 1146 | Line 1643 | cmdline_parser_internal (int argc, char * const *argv,
1643  
1644    if (args_info->staticProps_group_counter > 1)
1645      {
1646 <      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 : ""));
1646 >      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 : ""));
1647        error = 1;
1648      }
1649    
# Line 1162 | Line 1659 | cmdline_parser_internal (int argc, char * const *argv,
1659    if ( error )
1660      return (EXIT_FAILURE);
1661  
1662 +  if (optind < argc)
1663 +    {
1664 +      int i = 0 ;
1665 +      int found_prog_name = 0;
1666 +      /* whether program name, i.e., argv[0], is in the remaining args
1667 +         (this may happen with some implementations of getopt,
1668 +          but surely not with the one included by gengetopt) */
1669 +
1670 +      i = optind;
1671 +      while (i < argc)
1672 +        if (argv[i++] == argv[0]) {
1673 +          found_prog_name = 1;
1674 +          break;
1675 +        }
1676 +      i = 0;
1677 +
1678 +      args_info->inputs_num = argc - optind - found_prog_name;
1679 +      args_info->inputs =
1680 +        (char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ;
1681 +      while (optind < argc)
1682 +        if (argv[optind++] != argv[0])
1683 +          args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ;
1684 +    }
1685 +
1686    return 0;
1687  
1688   failure:

Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (property svn:keywords), Revision 980 by xsun, Thu Jun 1 18:06:33 2006 UTC vs.
branches/development/src/applications/staticProps/StaticPropsCmd.cpp (property svn:keywords), Revision 1832 by gezelter, Thu Jan 10 18:15:02 2013 UTC

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