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root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.cpp

Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 311 by tim, Thu Feb 10 22:37:21 2005 UTC vs.
Revision 1039 by gezelter, Tue Sep 19 21:14:11 2006 UTC

#	Line 1 | Line 1
1		/*
2	<	File autogenerated by gengetopt version 2.11
2	>	File autogenerated by gengetopt version 2.16
3		generated with the following command:
4	<	/home/maul/gezelter/tim/bin/gengetopt -F StaticPropsCmd
4	>	gengetopt -F StaticPropsCmd
5
6		The developers of gengetopt consider the fixed text that goes in all
7		gengetopt output files to be in the public domain:
8		we make no copyright claims on it.
9		*/
10
11	–
12	–	#include <stdio.h>
13	–	#include <stdlib.h>
14	–	#include <string.h>
15	–
11		/* If we use autoconf.  */
12		#ifdef HAVE_CONFIG_H
13		#include "config.h"
14		#endif
15
16	+	#include <stdio.h>
17	+	#include <stdlib.h>
18	+	#include <string.h>
19	+
20		#include "getopt.h"
21
22		#include "StaticPropsCmd.h"
23
24	+	static
25	+	void clear_given (struct gengetopt_args_info *args_info);
26	+	static
27	+	void clear_args (struct gengetopt_args_info *args_info);
28	+
29	+	static int
30	+	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error);
31	+
32	+	static int
33	+	cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
34	+
35	+	static char *
36	+	gengetopt_strdup (const char *s);
37	+
38	+	static
39	+	void clear_given (struct gengetopt_args_info *args_info)
40	+	{
41	+	args_info->help_given = 0 ;
42	+	args_info->version_given = 0 ;
43	+	args_info->input_given = 0 ;
44	+	args_info->output_given = 0 ;
45	+	args_info->step_given = 0 ;
46	+	args_info->nrbins_given = 0 ;
47	+	args_info->nbins_x_given = 0 ;
48	+	args_info->nbins_y_given = 0 ;
49	+	args_info->nanglebins_given = 0 ;
50	+	args_info->length_given = 0 ;
51	+	args_info->LegendreL_given = 0 ;
52	+	args_info->rcut_given = 0 ;
53	+	args_info->zoffset_given = 0 ;
54	+	args_info->sele1_given = 0 ;
55	+	args_info->sele2_given = 0 ;
56	+	args_info->sele3_given = 0 ;
57	+	args_info->refsele_given = 0 ;
58	+	args_info->molname_given = 0 ;
59	+	args_info->begin_given = 0 ;
60	+	args_info->end_given = 0 ;
61	+	args_info->bo_given = 0 ;
62	+	args_info->gofr_given = 0 ;
63	+	args_info->r_theta_given = 0 ;
64	+	args_info->r_omega_given = 0 ;
65	+	args_info->theta_omega_given = 0 ;
66	+	args_info->gxyz_given = 0 ;
67	+	args_info->p2_given = 0 ;
68	+	args_info->rp2_given = 0 ;
69	+	args_info->scd_given = 0 ;
70	+	args_info->density_given = 0 ;
71	+	args_info->slab_density_given = 0 ;
72	+	args_info->hxy_given = 0 ;
73	+	args_info->staticProps_group_counter = 0 ;
74	+	}
75	+
76	+	static
77	+	void clear_args (struct gengetopt_args_info *args_info)
78	+	{
79	+	args_info->input_arg = NULL;
80	+	args_info->input_orig = NULL;
81	+	args_info->output_arg = NULL;
82	+	args_info->output_orig = NULL;
83	+	args_info->step_arg = 1;
84	+	args_info->step_orig = NULL;
85	+	args_info->nrbins_arg = 100;
86	+	args_info->nrbins_orig = NULL;
87	+	args_info->nbins_x_arg = 100;
88	+	args_info->nbins_x_orig = NULL;
89	+	args_info->nbins_y_arg = 100;
90	+	args_info->nbins_y_orig = NULL;
91	+	args_info->nanglebins_arg = 50;
92	+	args_info->nanglebins_orig = NULL;
93	+	args_info->length_orig = NULL;
94	+	args_info->LegendreL_orig = NULL;
95	+	args_info->rcut_orig = NULL;
96	+	args_info->zoffset_arg = 0;
97	+	args_info->zoffset_orig = NULL;
98	+	args_info->sele1_arg = NULL;
99	+	args_info->sele1_orig = NULL;
100	+	args_info->sele2_arg = NULL;
101	+	args_info->sele2_orig = NULL;
102	+	args_info->sele3_arg = NULL;
103	+	args_info->sele3_orig = NULL;
104	+	args_info->refsele_arg = NULL;
105	+	args_info->refsele_orig = NULL;
106	+	args_info->molname_arg = NULL;
107	+	args_info->molname_orig = NULL;
108	+	args_info->begin_orig = NULL;
109	+	args_info->end_orig = NULL;
110	+
111	+	}
112	+
113		void
114		cmdline_parser_print_version (void)
115		{
#	Line 32 | Line 120 | cmdline_parser_print_help (void)
120		cmdline_parser_print_help (void)
121		{
122		cmdline_parser_print_version ();
123	<	printf("\n"
124	<	"Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
125	<	printf("\n");
126	<	printf("  -h, --help                    Print help and exit\n");
127	<	printf("  -V, --version                 Print version and exit\n");
128	<	printf("  -i, --input=filename          input dump file\n");
129	<	printf("  -o, --output=filename         output file name\n");
130	<	printf("  -n, --step=INT                process every n frame  (default=`1')\n");
131	<	printf("  -r, --nrbins=INT              number of bins for distance  (default=`50')\n");
132	<	printf("  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')\n");
133	<	printf("  -l, --length=DOUBLE           maximum length (Defaults to 1/2 smallest \n                                  length of first frame)\n");
134	<	printf("      --sele1=selection script  select first stuntdouble set\n");
135	<	printf("      --sele2=selection script  select second stuntdouble set\n");
136	<	printf("\n");
137	<	printf(" Group: staticProps  an option of this group is required\n");
138	<	printf("      --gofr                    g(r)\n");
139	<	printf("      --r_theta                 g(r, cos(theta))\n");
140	<	printf("      --r_omega                 g(r, cos(omega))\n");
141	<	printf("      --theta_omega             g(cos(theta), cos(omega))\n");
142	<	printf("      --xyz                     g(x, y, z)\n");
123	>	printf("\nUsage: StaticProps [OPTIONS]...\n\n");
124	>	printf("%s\n","  -h, --help                    Print help and exit");
125	>	printf("%s\n","  -V, --version                 Print version and exit");
126	>	printf("%s\n","  -i, --input=filename          input dump file");
127	>	printf("%s\n","  -o, --output=filename         output file name");
128	>	printf("%s\n","  -n, --step=INT                process every n frame  (default=`1')");
129	>	printf("%s\n","  -r, --nrbins=INT              number of bins for distance  (default=`100')");
130	>	printf("%s\n","  -x, --nbins_x=INT             number of bins in x axis  (default=`100')");
131	>	printf("%s\n","  -y, --nbins_y=INT             number of bins in y axis  (default=`100')");
132	>	printf("%s\n","  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')");
133	>	printf("%s\n","      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)");
134	>	printf("%s\n","  -l, --LegendreL=INT           Order of Legendre Polynomial (used for Bond \n                                  Order calculations)");
135	>	printf("%s\n","  -c, --rcut=DOUBLE             cutoff radius (rcut)");
136	>	printf("%s\n","  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')");
137	>	printf("%s\n","      --sele1=selection script  select the first stuntdouble set");
138	>	printf("%s\n","      --sele2=selection script  select the second stuntdouble set");
139	>	printf("%s\n","      --sele3=selection script  select the third stuntdouble set");
140	>	printf("%s\n","      --refsele=selection script\n                                select reference (use and only use with --gxyz)");
141	>	printf("%s\n","      --molname=STRING          molecule name");
142	>	printf("%s\n","      --begin=INT               begin internal index");
143	>	printf("%s\n","      --end=INT                 end internal index");
144	>	printf("%s\n","\n Group: staticProps\n   an option of this group is required");
145	>	printf("%s\n","  -b, --bo                      bond order parameter (--rcut and --LegendreL \n                                  must be specified");
146	>	printf("%s\n","  -g, --gofr                    g(r)");
147	>	printf("%s\n","      --r_theta                 g(r, cos(theta))");
148	>	printf("%s\n","      --r_omega                 g(r, cos(omega))");
149	>	printf("%s\n","      --theta_omega             g(cos(theta), cos(omega))");
150	>	printf("%s\n","      --gxyz                    g(x, y, z)");
151	>	printf("%s\n","  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)");
152	>	printf("%s\n","      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)");
153	>	printf("%s\n","  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)");
154	>	printf("%s\n","  -d, --density                 density plot");
155	>	printf("%s\n","      --slab_density            slab density");
156	>	printf("%s\n","      --hxy                     hxy");
157	>
158		}
159
160	+	void
161	+	cmdline_parser_init (struct gengetopt_args_info *args_info)
162	+	{
163	+	clear_given (args_info);
164	+	clear_args (args_info);
165	+	}
166
167	<	static char *gengetopt_strdup (const char *s);
167	>	static void
168	>	cmdline_parser_release (struct gengetopt_args_info *args_info)
169	>	{
170	>
171	>	if (args_info->input_arg)
172	>	{
173	>	free (args_info->input_arg); /* free previous argument */
174	>	args_info->input_arg = 0;
175	>	}
176	>	if (args_info->input_orig)
177	>	{
178	>	free (args_info->input_orig); /* free previous argument */
179	>	args_info->input_orig = 0;
180	>	}
181	>	if (args_info->output_arg)
182	>	{
183	>	free (args_info->output_arg); /* free previous argument */
184	>	args_info->output_arg = 0;
185	>	}
186	>	if (args_info->output_orig)
187	>	{
188	>	free (args_info->output_orig); /* free previous argument */
189	>	args_info->output_orig = 0;
190	>	}
191	>	if (args_info->step_orig)
192	>	{
193	>	free (args_info->step_orig); /* free previous argument */
194	>	args_info->step_orig = 0;
195	>	}
196	>	if (args_info->nrbins_orig)
197	>	{
198	>	free (args_info->nrbins_orig); /* free previous argument */
199	>	args_info->nrbins_orig = 0;
200	>	}
201	>	if (args_info->nbins_x_orig)
202	>	{
203	>	free (args_info->nbins_x_orig); /* free previous argument */
204	>	args_info->nbins_x_orig = 0;
205	>	}
206	>	if (args_info->nbins_y_orig)
207	>	{
208	>	free (args_info->nbins_y_orig); /* free previous argument */
209	>	args_info->nbins_y_orig = 0;
210	>	}
211	>	if (args_info->nanglebins_orig)
212	>	{
213	>	free (args_info->nanglebins_orig); /* free previous argument */
214	>	args_info->nanglebins_orig = 0;
215	>	}
216	>	if (args_info->length_orig)
217	>	{
218	>	free (args_info->length_orig); /* free previous argument */
219	>	args_info->length_orig = 0;
220	>	}
221	>	if (args_info->LegendreL_orig)
222	>	{
223	>	free (args_info->LegendreL_orig); /* free previous argument */
224	>	args_info->LegendreL_orig = 0;
225	>	}
226	>	if (args_info->rcut_orig)
227	>	{
228	>	free (args_info->rcut_orig); /* free previous argument */
229	>	args_info->rcut_orig = 0;
230	>	}
231	>	if (args_info->zoffset_orig)
232	>	{
233	>	free (args_info->zoffset_orig); /* free previous argument */
234	>	args_info->zoffset_orig = 0;
235	>	}
236	>	if (args_info->sele1_arg)
237	>	{
238	>	free (args_info->sele1_arg); /* free previous argument */
239	>	args_info->sele1_arg = 0;
240	>	}
241	>	if (args_info->sele1_orig)
242	>	{
243	>	free (args_info->sele1_orig); /* free previous argument */
244	>	args_info->sele1_orig = 0;
245	>	}
246	>	if (args_info->sele2_arg)
247	>	{
248	>	free (args_info->sele2_arg); /* free previous argument */
249	>	args_info->sele2_arg = 0;
250	>	}
251	>	if (args_info->sele2_orig)
252	>	{
253	>	free (args_info->sele2_orig); /* free previous argument */
254	>	args_info->sele2_orig = 0;
255	>	}
256	>	if (args_info->sele3_arg)
257	>	{
258	>	free (args_info->sele3_arg); /* free previous argument */
259	>	args_info->sele3_arg = 0;
260	>	}
261	>	if (args_info->sele3_orig)
262	>	{
263	>	free (args_info->sele3_orig); /* free previous argument */
264	>	args_info->sele3_orig = 0;
265	>	}
266	>	if (args_info->refsele_arg)
267	>	{
268	>	free (args_info->refsele_arg); /* free previous argument */
269	>	args_info->refsele_arg = 0;
270	>	}
271	>	if (args_info->refsele_orig)
272	>	{
273	>	free (args_info->refsele_orig); /* free previous argument */
274	>	args_info->refsele_orig = 0;
275	>	}
276	>	if (args_info->molname_arg)
277	>	{
278	>	free (args_info->molname_arg); /* free previous argument */
279	>	args_info->molname_arg = 0;
280	>	}
281	>	if (args_info->molname_orig)
282	>	{
283	>	free (args_info->molname_orig); /* free previous argument */
284	>	args_info->molname_orig = 0;
285	>	}
286	>	if (args_info->begin_orig)
287	>	{
288	>	free (args_info->begin_orig); /* free previous argument */
289	>	args_info->begin_orig = 0;
290	>	}
291	>	if (args_info->end_orig)
292	>	{
293	>	free (args_info->end_orig); /* free previous argument */
294	>	args_info->end_orig = 0;
295	>	}
296	>
297	>	clear_given (args_info);
298	>	}
299
300	+	int
301	+	cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
302	+	{
303	+	FILE *outfile;
304	+	int i = 0;
305	+
306	+	outfile = fopen(filename, "w");
307	+
308	+	if (!outfile)
309	+	{
310	+	fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
311	+	return EXIT_FAILURE;
312	+	}
313	+
314	+	if (args_info->help_given) {
315	+	fprintf(outfile, "%s\n", "help");
316	+	}
317	+	if (args_info->version_given) {
318	+	fprintf(outfile, "%s\n", "version");
319	+	}
320	+	if (args_info->input_given) {
321	+	if (args_info->input_orig) {
322	+	fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig);
323	+	} else {
324	+	fprintf(outfile, "%s\n", "input");
325	+	}
326	+	}
327	+	if (args_info->output_given) {
328	+	if (args_info->output_orig) {
329	+	fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
330	+	} else {
331	+	fprintf(outfile, "%s\n", "output");
332	+	}
333	+	}
334	+	if (args_info->step_given) {
335	+	if (args_info->step_orig) {
336	+	fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig);
337	+	} else {
338	+	fprintf(outfile, "%s\n", "step");
339	+	}
340	+	}
341	+	if (args_info->nrbins_given) {
342	+	if (args_info->nrbins_orig) {
343	+	fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig);
344	+	} else {
345	+	fprintf(outfile, "%s\n", "nrbins");
346	+	}
347	+	}
348	+	if (args_info->nbins_x_given) {
349	+	if (args_info->nbins_x_orig) {
350	+	fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig);
351	+	} else {
352	+	fprintf(outfile, "%s\n", "nbins_x");
353	+	}
354	+	}
355	+	if (args_info->nbins_y_given) {
356	+	if (args_info->nbins_y_orig) {
357	+	fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig);
358	+	} else {
359	+	fprintf(outfile, "%s\n", "nbins_y");
360	+	}
361	+	}
362	+	if (args_info->nanglebins_given) {
363	+	if (args_info->nanglebins_orig) {
364	+	fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig);
365	+	} else {
366	+	fprintf(outfile, "%s\n", "nanglebins");
367	+	}
368	+	}
369	+	if (args_info->length_given) {
370	+	if (args_info->length_orig) {
371	+	fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig);
372	+	} else {
373	+	fprintf(outfile, "%s\n", "length");
374	+	}
375	+	}
376	+	if (args_info->LegendreL_given) {
377	+	if (args_info->LegendreL_orig) {
378	+	fprintf(outfile, "%s=\"%s\"\n", "LegendreL", args_info->LegendreL_orig);
379	+	} else {
380	+	fprintf(outfile, "%s\n", "LegendreL");
381	+	}
382	+	}
383	+	if (args_info->rcut_given) {
384	+	if (args_info->rcut_orig) {
385	+	fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig);
386	+	} else {
387	+	fprintf(outfile, "%s\n", "rcut");
388	+	}
389	+	}
390	+	if (args_info->zoffset_given) {
391	+	if (args_info->zoffset_orig) {
392	+	fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig);
393	+	} else {
394	+	fprintf(outfile, "%s\n", "zoffset");
395	+	}
396	+	}
397	+	if (args_info->sele1_given) {
398	+	if (args_info->sele1_orig) {
399	+	fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig);
400	+	} else {
401	+	fprintf(outfile, "%s\n", "sele1");
402	+	}
403	+	}
404	+	if (args_info->sele2_given) {
405	+	if (args_info->sele2_orig) {
406	+	fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig);
407	+	} else {
408	+	fprintf(outfile, "%s\n", "sele2");
409	+	}
410	+	}
411	+	if (args_info->sele3_given) {
412	+	if (args_info->sele3_orig) {
413	+	fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig);
414	+	} else {
415	+	fprintf(outfile, "%s\n", "sele3");
416	+	}
417	+	}
418	+	if (args_info->refsele_given) {
419	+	if (args_info->refsele_orig) {
420	+	fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig);
421	+	} else {
422	+	fprintf(outfile, "%s\n", "refsele");
423	+	}
424	+	}
425	+	if (args_info->molname_given) {
426	+	if (args_info->molname_orig) {
427	+	fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig);
428	+	} else {
429	+	fprintf(outfile, "%s\n", "molname");
430	+	}
431	+	}
432	+	if (args_info->begin_given) {
433	+	if (args_info->begin_orig) {
434	+	fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig);
435	+	} else {
436	+	fprintf(outfile, "%s\n", "begin");
437	+	}
438	+	}
439	+	if (args_info->end_given) {
440	+	if (args_info->end_orig) {
441	+	fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig);
442	+	} else {
443	+	fprintf(outfile, "%s\n", "end");
444	+	}
445	+	}
446	+	if (args_info->bo_given) {
447	+	fprintf(outfile, "%s\n", "bo");
448	+	}
449	+	if (args_info->gofr_given) {
450	+	fprintf(outfile, "%s\n", "gofr");
451	+	}
452	+	if (args_info->r_theta_given) {
453	+	fprintf(outfile, "%s\n", "r_theta");
454	+	}
455	+	if (args_info->r_omega_given) {
456	+	fprintf(outfile, "%s\n", "r_omega");
457	+	}
458	+	if (args_info->theta_omega_given) {
459	+	fprintf(outfile, "%s\n", "theta_omega");
460	+	}
461	+	if (args_info->gxyz_given) {
462	+	fprintf(outfile, "%s\n", "gxyz");
463	+	}
464	+	if (args_info->p2_given) {
465	+	fprintf(outfile, "%s\n", "p2");
466	+	}
467	+	if (args_info->rp2_given) {
468	+	fprintf(outfile, "%s\n", "rp2");
469	+	}
470	+	if (args_info->scd_given) {
471	+	fprintf(outfile, "%s\n", "scd");
472	+	}
473	+	if (args_info->density_given) {
474	+	fprintf(outfile, "%s\n", "density");
475	+	}
476	+	if (args_info->slab_density_given) {
477	+	fprintf(outfile, "%s\n", "slab_density");
478	+	}
479	+	if (args_info->hxy_given) {
480	+	fprintf(outfile, "%s\n", "hxy");
481	+	}
482	+
483	+	fclose (outfile);
484	+
485	+	i = EXIT_SUCCESS;
486	+	return i;
487	+	}
488	+
489	+	void
490	+	cmdline_parser_free (struct gengetopt_args_info *args_info)
491	+	{
492	+	cmdline_parser_release (args_info);
493	+	}
494	+
495	+
496		/* gengetopt_strdup() */
497		/* strdup.c replacement of strdup, which is not standard */
498		char *
499		gengetopt_strdup (const char *s)
500		{
501	<	char *result = (char*)malloc(strlen(s) + 1);
501	>	char *result = NULL;
502	>	if (!s)
503	>	return result;
504	>
505	>	result = (char*)malloc(strlen(s) + 1);
506		if (result == (char*)0)
507		return (char*)0;
508		strcpy(result, s);
509		return result;
510		}
511
512	<	int
513	<	cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
512	>	static void
513	>	reset_group_staticProps(struct gengetopt_args_info *args_info);
514	>
515	>	static void
516	>	reset_group_staticProps(struct gengetopt_args_info *args_info)
517		{
518	<	int c;        /* Character of the parsed option.  */
519	<	int missing_required_options = 0;
77	<	int staticProps_group_counter = 0;
518	>	if (! args_info->staticProps_group_counter)
519	>	return;
520
521	<
80	<	args_info->help_given = 0 ;
81	<	args_info->version_given = 0 ;
82	<	args_info->input_given = 0 ;
83	<	args_info->output_given = 0 ;
84	<	args_info->step_given = 0 ;
85	<	args_info->nrbins_given = 0 ;
86	<	args_info->nanglebins_given = 0 ;
87	<	args_info->length_given = 0 ;
88	<	args_info->sele1_given = 0 ;
89	<	args_info->sele2_given = 0 ;
521	>	args_info->bo_given = 0 ;
522		args_info->gofr_given = 0 ;
523		args_info->r_theta_given = 0 ;
524		args_info->r_omega_given = 0 ;
525		args_info->theta_omega_given = 0 ;
526	<	args_info->xyz_given = 0 ;
527	<	#define clear_args() { \
528	<	args_info->input_arg = NULL; \
529	<	args_info->output_arg = NULL; \
530	<	args_info->step_arg = 1 ;\
531	<	args_info->nrbins_arg = 50 ;\
532	<	args_info->nanglebins_arg = 50 ;\
533	<	args_info->sele1_arg = NULL; \
534	<	args_info->sele2_arg = NULL; \
526	>	args_info->gxyz_given = 0 ;
527	>	args_info->p2_given = 0 ;
528	>	args_info->rp2_given = 0 ;
529	>	args_info->scd_given = 0 ;
530	>	args_info->density_given = 0 ;
531	>	args_info->slab_density_given = 0 ;
532	>	args_info->hxy_given = 0 ;
533	>
534	>	args_info->staticProps_group_counter = 0;
535		}
536
537	<	clear_args();
537	>	int
538	>	cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
539	>	{
540	>	return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
541	>	}
542
543	+	int
544	+	cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
545	+	{
546	+	int result;
547	+
548	+	result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
549	+
550	+	if (result == EXIT_FAILURE)
551	+	{
552	+	cmdline_parser_free (args_info);
553	+	exit (EXIT_FAILURE);
554	+	}
555	+
556	+	return result;
557	+	}
558	+
559	+	int
560	+	cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name)
561	+	{
562	+	int result = EXIT_SUCCESS;
563	+
564	+	if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
565	+	result = EXIT_FAILURE;
566	+
567	+	if (result == EXIT_FAILURE)
568	+	{
569	+	cmdline_parser_free (args_info);
570	+	exit (EXIT_FAILURE);
571	+	}
572	+
573	+	return result;
574	+	}
575	+
576	+	int
577	+	cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
578	+	{
579	+	int error = 0;
580	+
581	+	if (! args_info->input_given)
582	+	{
583	+	fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : ""));
584	+	error = 1;
585	+	}
586	+	if (args_info->staticProps_group_counter == 0)
587	+	{
588	+	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 : ""));
589	+	error = 1;
590	+	}
591	+
592	+
593	+	return error;
594	+	}
595	+
596	+	int
597	+	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)
598	+	{
599	+	int c;        /* Character of the parsed option.  */
600	+
601	+	int error = 0;
602	+	struct gengetopt_args_info local_args_info;
603	+
604	+	if (initialize)
605	+	cmdline_parser_init (args_info);
606	+
607	+	cmdline_parser_init (&local_args_info);
608	+
609		optarg = 0;
610	<	optind = 1;
610	>	optind = 0;
611		opterr = 1;
612		optopt = '?';
613
#	Line 121 | Line 623 | cmdline_parser (int argc, char * const *argv, struct g
623		{ "output",     1, NULL, 'o' },
624		{ "step",       1, NULL, 'n' },
625		{ "nrbins",     1, NULL, 'r' },
626	+	{ "nbins_x",    1, NULL, 'x' },
627	+	{ "nbins_y",    1, NULL, 'y' },
628		{ "nanglebins", 1, NULL, 'a' },
629	<	{ "length",     1, NULL, 'l' },
629	>	{ "length",     1, NULL, 0 },
630	>	{ "LegendreL",  1, NULL, 'l' },
631	>	{ "rcut",       1, NULL, 'c' },
632	>	{ "zoffset",    1, NULL, 'z' },
633		{ "sele1",      1, NULL, 0 },
634		{ "sele2",      1, NULL, 0 },
635	<	{ "gofr",       0, NULL, 0 },
635	>	{ "sele3",      1, NULL, 0 },
636	>	{ "refsele",    1, NULL, 0 },
637	>	{ "molname",    1, NULL, 0 },
638	>	{ "begin",      1, NULL, 0 },
639	>	{ "end",        1, NULL, 0 },
640	>	{ "bo", 0, NULL, 'b' },
641	>	{ "gofr",       0, NULL, 'g' },
642		{ "r_theta",    0, NULL, 0 },
643		{ "r_omega",    0, NULL, 0 },
644		{ "theta_omega",        0, NULL, 0 },
645	<	{ "xyz",        0, NULL, 0 },
645	>	{ "gxyz",       0, NULL, 0 },
646	>	{ "p2", 0, NULL, 'p' },
647	>	{ "rp2",        0, NULL, 0 },
648	>	{ "scd",        0, NULL, 's' },
649	>	{ "density",    0, NULL, 'd' },
650	>	{ "slab_density",       0, NULL, 0 },
651	>	{ "hxy",        0, NULL, 0 },
652		{ NULL, 0, NULL, 0 }
653		};
654
655		stop_char = 0;
656	<	c = getopt_long (argc, argv, "hVi:o:n:r:a:l:", long_options, &option_index);
656	>	c = getopt_long (argc, argv, "hVi:o:n:r:x:y:a:l:c:z:bgpsd", long_options, &option_index);
657
658		if (c == -1) break;       /* Exit from `while (1)' loop.  */
659
660		switch (c)
661		{
662		case 'h':       /* Print help and exit.  */
144	–	clear_args ();
663		cmdline_parser_print_help ();
664	+	cmdline_parser_free (&local_args_info);
665		exit (EXIT_SUCCESS);
666
667		case 'V':       /* Print version and exit.  */
149	–	clear_args ();
668		cmdline_parser_print_version ();
669	+	cmdline_parser_free (&local_args_info);
670		exit (EXIT_SUCCESS);
671
672		case 'i':       /* input dump file.  */
673	<	if (args_info->input_given)
673	>	if (local_args_info.input_given)
674		{
675	<	fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE);
676	<	clear_args ();
158	<	exit (EXIT_FAILURE);
675	>	fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
676	>	goto failure;
677		}
678	+	if (args_info->input_given && ! override)
679	+	continue;
680	+	local_args_info.input_given = 1;
681		args_info->input_given = 1;
682	+	if (args_info->input_arg)
683	+	free (args_info->input_arg); /* free previous string */
684		args_info->input_arg = gengetopt_strdup (optarg);
685	+	if (args_info->input_orig)
686	+	free (args_info->input_orig); /* free previous string */
687	+	args_info->input_orig = gengetopt_strdup (optarg);
688		break;
689
690		case 'o':       /* output file name.  */
691	<	if (args_info->output_given)
691	>	if (local_args_info.output_given)
692		{
693	<	fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE);
694	<	clear_args ();
169	<	exit (EXIT_FAILURE);
693	>	fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
694	>	goto failure;
695		}
696	+	if (args_info->output_given && ! override)
697	+	continue;
698	+	local_args_info.output_given = 1;
699		args_info->output_given = 1;
700	+	if (args_info->output_arg)
701	+	free (args_info->output_arg); /* free previous string */
702		args_info->output_arg = gengetopt_strdup (optarg);
703	+	if (args_info->output_orig)
704	+	free (args_info->output_orig); /* free previous string */
705	+	args_info->output_orig = gengetopt_strdup (optarg);
706		break;
707
708		case 'n':       /* process every n frame.  */
709	<	if (args_info->step_given)
709	>	if (local_args_info.step_given)
710		{
711	<	fprintf (stderr, "%s: `--step' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE);
712	<	clear_args ();
180	<	exit (EXIT_FAILURE);
711	>	fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
712	>	goto failure;
713		}
714	+	if (args_info->step_given && ! override)
715	+	continue;
716	+	local_args_info.step_given = 1;
717		args_info->step_given = 1;
718	<	args_info->step_arg = strtol (optarg,&stop_char,0);
718	>	args_info->step_arg = strtol (optarg, &stop_char, 0);
719	>	if (!(stop_char && *stop_char == '\0')) {
720	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
721	>	goto failure;
722	>	}
723	>	if (args_info->step_orig)
724	>	free (args_info->step_orig); /* free previous string */
725	>	args_info->step_orig = gengetopt_strdup (optarg);
726		break;
727
728		case 'r':       /* number of bins for distance.  */
729	<	if (args_info->nrbins_given)
729	>	if (local_args_info.nrbins_given)
730		{
731	<	fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
732	<	clear_args ();
191	<	exit (EXIT_FAILURE);
731	>	fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
732	>	goto failure;
733		}
734	+	if (args_info->nrbins_given && ! override)
735	+	continue;
736	+	local_args_info.nrbins_given = 1;
737		args_info->nrbins_given = 1;
738	<	args_info->nrbins_arg = strtol (optarg,&stop_char,0);
738	>	args_info->nrbins_arg = strtol (optarg, &stop_char, 0);
739	>	if (!(stop_char && *stop_char == '\0')) {
740	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
741	>	goto failure;
742	>	}
743	>	if (args_info->nrbins_orig)
744	>	free (args_info->nrbins_orig); /* free previous string */
745	>	args_info->nrbins_orig = gengetopt_strdup (optarg);
746		break;
747
748	+	case 'x':       /* number of bins in x axis.  */
749	+	if (local_args_info.nbins_x_given)
750	+	{
751	+	fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
752	+	goto failure;
753	+	}
754	+	if (args_info->nbins_x_given && ! override)
755	+	continue;
756	+	local_args_info.nbins_x_given = 1;
757	+	args_info->nbins_x_given = 1;
758	+	args_info->nbins_x_arg = strtol (optarg, &stop_char, 0);
759	+	if (!(stop_char && *stop_char == '\0')) {
760	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
761	+	goto failure;
762	+	}
763	+	if (args_info->nbins_x_orig)
764	+	free (args_info->nbins_x_orig); /* free previous string */
765	+	args_info->nbins_x_orig = gengetopt_strdup (optarg);
766	+	break;
767	+
768	+	case 'y':       /* number of bins in y axis.  */
769	+	if (local_args_info.nbins_y_given)
770	+	{
771	+	fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
772	+	goto failure;
773	+	}
774	+	if (args_info->nbins_y_given && ! override)
775	+	continue;
776	+	local_args_info.nbins_y_given = 1;
777	+	args_info->nbins_y_given = 1;
778	+	args_info->nbins_y_arg = strtol (optarg, &stop_char, 0);
779	+	if (!(stop_char && *stop_char == '\0')) {
780	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
781	+	goto failure;
782	+	}
783	+	if (args_info->nbins_y_orig)
784	+	free (args_info->nbins_y_orig); /* free previous string */
785	+	args_info->nbins_y_orig = gengetopt_strdup (optarg);
786	+	break;
787	+
788		case 'a':       /* number of bins for cos(angle).  */
789	<	if (args_info->nanglebins_given)
789	>	if (local_args_info.nanglebins_given)
790		{
791	<	fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once\n", CMDLINE_PARSER_PACKAGE);
792	<	clear_args ();
202	<	exit (EXIT_FAILURE);
791	>	fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
792	>	goto failure;
793		}
794	+	if (args_info->nanglebins_given && ! override)
795	+	continue;
796	+	local_args_info.nanglebins_given = 1;
797		args_info->nanglebins_given = 1;
798	<	args_info->nanglebins_arg = strtol (optarg,&stop_char,0);
798	>	args_info->nanglebins_arg = strtol (optarg, &stop_char, 0);
799	>	if (!(stop_char && *stop_char == '\0')) {
800	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
801	>	goto failure;
802	>	}
803	>	if (args_info->nanglebins_orig)
804	>	free (args_info->nanglebins_orig); /* free previous string */
805	>	args_info->nanglebins_orig = gengetopt_strdup (optarg);
806		break;
807
808	<	case 'l':       /* maximum length (Defaults to 1/2 smallest length of first frame).  */
809	<	if (args_info->length_given)
808	>	case 'l':       /* Order of Legendre Polynomial (used for Bond Order calculations).  */
809	>	if (local_args_info.LegendreL_given)
810		{
811	<	fprintf (stderr, "%s: `--length' (`-l') option given more than once\n", CMDLINE_PARSER_PACKAGE);
812	<	clear_args ();
213	<	exit (EXIT_FAILURE);
811	>	fprintf (stderr, "%s: `--LegendreL' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
812	>	goto failure;
813		}
814	<	args_info->length_given = 1;
815	<	args_info->length_arg = strtod (optarg, NULL);
814	>	if (args_info->LegendreL_given && ! override)
815	>	continue;
816	>	local_args_info.LegendreL_given = 1;
817	>	args_info->LegendreL_given = 1;
818	>	args_info->LegendreL_arg = strtol (optarg, &stop_char, 0);
819	>	if (!(stop_char && *stop_char == '\0')) {
820	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
821	>	goto failure;
822	>	}
823	>	if (args_info->LegendreL_orig)
824	>	free (args_info->LegendreL_orig); /* free previous string */
825	>	args_info->LegendreL_orig = gengetopt_strdup (optarg);
826		break;
827
828	+	case 'c':       /* cutoff radius (rcut).  */
829	+	if (local_args_info.rcut_given)
830	+	{
831	+	fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
832	+	goto failure;
833	+	}
834	+	if (args_info->rcut_given && ! override)
835	+	continue;
836	+	local_args_info.rcut_given = 1;
837	+	args_info->rcut_given = 1;
838	+	args_info->rcut_arg = strtod (optarg, &stop_char);
839	+	if (!(stop_char && *stop_char == '\0')) {
840	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
841	+	goto failure;
842	+	}
843	+	if (args_info->rcut_orig)
844	+	free (args_info->rcut_orig); /* free previous string */
845	+	args_info->rcut_orig = gengetopt_strdup (optarg);
846	+	break;
847
848	+	case 'z':       /* Where to set the zero for the slab_density calculation.  */
849	+	if (local_args_info.zoffset_given)
850	+	{
851	+	fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
852	+	goto failure;
853	+	}
854	+	if (args_info->zoffset_given && ! override)
855	+	continue;
856	+	local_args_info.zoffset_given = 1;
857	+	args_info->zoffset_given = 1;
858	+	args_info->zoffset_arg = strtod (optarg, &stop_char);
859	+	if (!(stop_char && *stop_char == '\0')) {
860	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
861	+	goto failure;
862	+	}
863	+	if (args_info->zoffset_orig)
864	+	free (args_info->zoffset_orig); /* free previous string */
865	+	args_info->zoffset_orig = gengetopt_strdup (optarg);
866	+	break;
867	+
868	+	case 'b':       /* bond order parameter (--rcut and --LegendreL must be specified.  */
869	+	if (local_args_info.bo_given)
870	+	{
871	+	fprintf (stderr, "%s: `--bo' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
872	+	goto failure;
873	+	}
874	+	if (args_info->bo_given && ! override)
875	+	continue;
876	+	local_args_info.bo_given = 1;
877	+	args_info->bo_given = 1;
878	+	if (args_info->staticProps_group_counter && override)
879	+	reset_group_staticProps (args_info);
880	+	args_info->staticProps_group_counter += 1;
881	+	break;
882	+
883	+	case 'g':       /* g(r).  */
884	+	if (local_args_info.gofr_given)
885	+	{
886	+	fprintf (stderr, "%s: `--gofr' (`-g') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
887	+	goto failure;
888	+	}
889	+	if (args_info->gofr_given && ! override)
890	+	continue;
891	+	local_args_info.gofr_given = 1;
892	+	args_info->gofr_given = 1;
893	+	if (args_info->staticProps_group_counter && override)
894	+	reset_group_staticProps (args_info);
895	+	args_info->staticProps_group_counter += 1;
896	+	break;
897	+
898	+	case 'p':       /* p2 order parameter (--sele1 and --sele2 must be specified).  */
899	+	if (local_args_info.p2_given)
900	+	{
901	+	fprintf (stderr, "%s: `--p2' (`-p') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
902	+	goto failure;
903	+	}
904	+	if (args_info->p2_given && ! override)
905	+	continue;
906	+	local_args_info.p2_given = 1;
907	+	args_info->p2_given = 1;
908	+	if (args_info->staticProps_group_counter && override)
909	+	reset_group_staticProps (args_info);
910	+	args_info->staticProps_group_counter += 1;
911	+	break;
912	+
913	+	case 's':       /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
914	+	if (local_args_info.scd_given)
915	+	{
916	+	fprintf (stderr, "%s: `--scd' (`-s') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
917	+	goto failure;
918	+	}
919	+	if (args_info->scd_given && ! override)
920	+	continue;
921	+	local_args_info.scd_given = 1;
922	+	args_info->scd_given = 1;
923	+	if (args_info->staticProps_group_counter && override)
924	+	reset_group_staticProps (args_info);
925	+	args_info->staticProps_group_counter += 1;
926	+	break;
927	+
928	+	case 'd':       /* density plot.  */
929	+	if (local_args_info.density_given)
930	+	{
931	+	fprintf (stderr, "%s: `--density' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
932	+	goto failure;
933	+	}
934	+	if (args_info->density_given && ! override)
935	+	continue;
936	+	local_args_info.density_given = 1;
937	+	args_info->density_given = 1;
938	+	if (args_info->staticProps_group_counter && override)
939	+	reset_group_staticProps (args_info);
940	+	args_info->staticProps_group_counter += 1;
941	+	break;
942	+
943	+
944		case 0: /* Long option with no short option */
945	<	/* select first stuntdouble set.  */
946	<	if (strcmp (long_options[option_index].name, "sele1") == 0)
945	>	/* maximum length (Defaults to 1/2 smallest length of first frame).  */
946	>	if (strcmp (long_options[option_index].name, "length") == 0)
947		{
948	<	if (args_info->sele1_given)
948	>	if (local_args_info.length_given)
949		{
950	<	fprintf (stderr, "%s: `--sele1' option given more than once\n", CMDLINE_PARSER_PACKAGE);
951	<	clear_args ();
228	<	exit (EXIT_FAILURE);
950	>	fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
951	>	goto failure;
952		}
953	+	if (args_info->length_given && ! override)
954	+	continue;
955	+	local_args_info.length_given = 1;
956	+	args_info->length_given = 1;
957	+	args_info->length_arg = strtod (optarg, &stop_char);
958	+	if (!(stop_char && *stop_char == '\0')) {
959	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
960	+	goto failure;
961	+	}
962	+	if (args_info->length_orig)
963	+	free (args_info->length_orig); /* free previous string */
964	+	args_info->length_orig = gengetopt_strdup (optarg);
965	+	}
966	+	/* select the first stuntdouble set.  */
967	+	else if (strcmp (long_options[option_index].name, "sele1") == 0)
968	+	{
969	+	if (local_args_info.sele1_given)
970	+	{
971	+	fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
972	+	goto failure;
973	+	}
974	+	if (args_info->sele1_given && ! override)
975	+	continue;
976	+	local_args_info.sele1_given = 1;
977		args_info->sele1_given = 1;
978	+	if (args_info->sele1_arg)
979	+	free (args_info->sele1_arg); /* free previous string */
980		args_info->sele1_arg = gengetopt_strdup (optarg);
981	<	break;
981	>	if (args_info->sele1_orig)
982	>	free (args_info->sele1_orig); /* free previous string */
983	>	args_info->sele1_orig = gengetopt_strdup (optarg);
984		}
985	<
235	<	/* select second stuntdouble set.  */
985	>	/* select the second stuntdouble set.  */
986		else if (strcmp (long_options[option_index].name, "sele2") == 0)
987		{
988	<	if (args_info->sele2_given)
988	>	if (local_args_info.sele2_given)
989		{
990	<	fprintf (stderr, "%s: `--sele2' option given more than once\n", CMDLINE_PARSER_PACKAGE);
991	<	clear_args ();
242	<	exit (EXIT_FAILURE);
990	>	fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
991	>	goto failure;
992		}
993	+	if (args_info->sele2_given && ! override)
994	+	continue;
995	+	local_args_info.sele2_given = 1;
996		args_info->sele2_given = 1;
997	+	if (args_info->sele2_arg)
998	+	free (args_info->sele2_arg); /* free previous string */
999		args_info->sele2_arg = gengetopt_strdup (optarg);
1000	<	break;
1000	>	if (args_info->sele2_orig)
1001	>	free (args_info->sele2_orig); /* free previous string */
1002	>	args_info->sele2_orig = gengetopt_strdup (optarg);
1003		}
1004	<
1005	<	/* g(r).  */
250	<	else if (strcmp (long_options[option_index].name, "gofr") == 0)
1004	>	/* select the third stuntdouble set.  */
1005	>	else if (strcmp (long_options[option_index].name, "sele3") == 0)
1006		{
1007	<	if (args_info->gofr_given)
1007	>	if (local_args_info.sele3_given)
1008		{
1009	<	fprintf (stderr, "%s: `--gofr' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1010	<	clear_args ();
256	<	exit (EXIT_FAILURE);
1009	>	fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1010	>	goto failure;
1011		}
1012	<	args_info->gofr_given = 1; staticProps_group_counter += 1;
1013	<
1014	<	break;
1012	>	if (args_info->sele3_given && ! override)
1013	>	continue;
1014	>	local_args_info.sele3_given = 1;
1015	>	args_info->sele3_given = 1;
1016	>	if (args_info->sele3_arg)
1017	>	free (args_info->sele3_arg); /* free previous string */
1018	>	args_info->sele3_arg = gengetopt_strdup (optarg);
1019	>	if (args_info->sele3_orig)
1020	>	free (args_info->sele3_orig); /* free previous string */
1021	>	args_info->sele3_orig = gengetopt_strdup (optarg);
1022		}
1023	<
1023	>	/* select reference (use and only use with --gxyz).  */
1024	>	else if (strcmp (long_options[option_index].name, "refsele") == 0)
1025	>	{
1026	>	if (local_args_info.refsele_given)
1027	>	{
1028	>	fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1029	>	goto failure;
1030	>	}
1031	>	if (args_info->refsele_given && ! override)
1032	>	continue;
1033	>	local_args_info.refsele_given = 1;
1034	>	args_info->refsele_given = 1;
1035	>	if (args_info->refsele_arg)
1036	>	free (args_info->refsele_arg); /* free previous string */
1037	>	args_info->refsele_arg = gengetopt_strdup (optarg);
1038	>	if (args_info->refsele_orig)
1039	>	free (args_info->refsele_orig); /* free previous string */
1040	>	args_info->refsele_orig = gengetopt_strdup (optarg);
1041	>	}
1042	>	/* molecule name.  */
1043	>	else if (strcmp (long_options[option_index].name, "molname") == 0)
1044	>	{
1045	>	if (local_args_info.molname_given)
1046	>	{
1047	>	fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1048	>	goto failure;
1049	>	}
1050	>	if (args_info->molname_given && ! override)
1051	>	continue;
1052	>	local_args_info.molname_given = 1;
1053	>	args_info->molname_given = 1;
1054	>	if (args_info->molname_arg)
1055	>	free (args_info->molname_arg); /* free previous string */
1056	>	args_info->molname_arg = gengetopt_strdup (optarg);
1057	>	if (args_info->molname_orig)
1058	>	free (args_info->molname_orig); /* free previous string */
1059	>	args_info->molname_orig = gengetopt_strdup (optarg);
1060	>	}
1061	>	/* begin internal index.  */
1062	>	else if (strcmp (long_options[option_index].name, "begin") == 0)
1063	>	{
1064	>	if (local_args_info.begin_given)
1065	>	{
1066	>	fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1067	>	goto failure;
1068	>	}
1069	>	if (args_info->begin_given && ! override)
1070	>	continue;
1071	>	local_args_info.begin_given = 1;
1072	>	args_info->begin_given = 1;
1073	>	args_info->begin_arg = strtol (optarg, &stop_char, 0);
1074	>	if (!(stop_char && *stop_char == '\0')) {
1075	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1076	>	goto failure;
1077	>	}
1078	>	if (args_info->begin_orig)
1079	>	free (args_info->begin_orig); /* free previous string */
1080	>	args_info->begin_orig = gengetopt_strdup (optarg);
1081	>	}
1082	>	/* end internal index.  */
1083	>	else if (strcmp (long_options[option_index].name, "end") == 0)
1084	>	{
1085	>	if (local_args_info.end_given)
1086	>	{
1087	>	fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1088	>	goto failure;
1089	>	}
1090	>	if (args_info->end_given && ! override)
1091	>	continue;
1092	>	local_args_info.end_given = 1;
1093	>	args_info->end_given = 1;
1094	>	args_info->end_arg = strtol (optarg, &stop_char, 0);
1095	>	if (!(stop_char && *stop_char == '\0')) {
1096	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1097	>	goto failure;
1098	>	}
1099	>	if (args_info->end_orig)
1100	>	free (args_info->end_orig); /* free previous string */
1101	>	args_info->end_orig = gengetopt_strdup (optarg);
1102	>	}
1103		/* g(r, cos(theta)).  */
1104		else if (strcmp (long_options[option_index].name, "r_theta") == 0)
1105		{
1106	<	if (args_info->r_theta_given)
1106	>	if (local_args_info.r_theta_given)
1107		{
1108	<	fprintf (stderr, "%s: `--r_theta' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1109	<	clear_args ();
270	<	exit (EXIT_FAILURE);
1108	>	fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1109	>	goto failure;
1110		}
1111	<	args_info->r_theta_given = 1; staticProps_group_counter += 1;
1112	<
1111	>	if (args_info->r_theta_given && ! override)
1112	>	continue;
1113	>	local_args_info.r_theta_given = 1;
1114	>	args_info->r_theta_given = 1;
1115	>	if (args_info->staticProps_group_counter && override)
1116	>	reset_group_staticProps (args_info);
1117	>	args_info->staticProps_group_counter += 1;
1118		break;
1119		}
276	–
1120		/* g(r, cos(omega)).  */
1121		else if (strcmp (long_options[option_index].name, "r_omega") == 0)
1122		{
1123	<	if (args_info->r_omega_given)
1123	>	if (local_args_info.r_omega_given)
1124		{
1125	<	fprintf (stderr, "%s: `--r_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1126	<	clear_args ();
284	<	exit (EXIT_FAILURE);
1125	>	fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1126	>	goto failure;
1127		}
1128	<	args_info->r_omega_given = 1; staticProps_group_counter += 1;
1129	<
1128	>	if (args_info->r_omega_given && ! override)
1129	>	continue;
1130	>	local_args_info.r_omega_given = 1;
1131	>	args_info->r_omega_given = 1;
1132	>	if (args_info->staticProps_group_counter && override)
1133	>	reset_group_staticProps (args_info);
1134	>	args_info->staticProps_group_counter += 1;
1135		break;
1136		}
290	–
1137		/* g(cos(theta), cos(omega)).  */
1138		else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
1139		{
1140	<	if (args_info->theta_omega_given)
1140	>	if (local_args_info.theta_omega_given)
1141		{
1142	<	fprintf (stderr, "%s: `--theta_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1143	<	clear_args ();
298	<	exit (EXIT_FAILURE);
1142	>	fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1143	>	goto failure;
1144		}
1145	<	args_info->theta_omega_given = 1; staticProps_group_counter += 1;
1146	<
1145	>	if (args_info->theta_omega_given && ! override)
1146	>	continue;
1147	>	local_args_info.theta_omega_given = 1;
1148	>	args_info->theta_omega_given = 1;
1149	>	if (args_info->staticProps_group_counter && override)
1150	>	reset_group_staticProps (args_info);
1151	>	args_info->staticProps_group_counter += 1;
1152		break;
1153		}
304	–
1154		/* g(x, y, z).  */
1155	<	else if (strcmp (long_options[option_index].name, "xyz") == 0)
1155	>	else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1156		{
1157	<	if (args_info->xyz_given)
1157	>	if (local_args_info.gxyz_given)
1158		{
1159	<	fprintf (stderr, "%s: `--xyz' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1160	<	clear_args ();
312	<	exit (EXIT_FAILURE);
1159	>	fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1160	>	goto failure;
1161		}
1162	<	args_info->xyz_given = 1; staticProps_group_counter += 1;
1163	<
1162	>	if (args_info->gxyz_given && ! override)
1163	>	continue;
1164	>	local_args_info.gxyz_given = 1;
1165	>	args_info->gxyz_given = 1;
1166	>	if (args_info->staticProps_group_counter && override)
1167	>	reset_group_staticProps (args_info);
1168	>	args_info->staticProps_group_counter += 1;
1169		break;
1170		}
1171	+	/* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1172	+	else if (strcmp (long_options[option_index].name, "rp2") == 0)
1173	+	{
1174	+	if (local_args_info.rp2_given)
1175	+	{
1176	+	fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1177	+	goto failure;
1178	+	}
1179	+	if (args_info->rp2_given && ! override)
1180	+	continue;
1181	+	local_args_info.rp2_given = 1;
1182	+	args_info->rp2_given = 1;
1183	+	if (args_info->staticProps_group_counter && override)
1184	+	reset_group_staticProps (args_info);
1185	+	args_info->staticProps_group_counter += 1;
1186	+	break;
1187	+	}
1188	+	/* slab density.  */
1189	+	else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1190	+	{
1191	+	if (local_args_info.slab_density_given)
1192	+	{
1193	+	fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1194	+	goto failure;
1195	+	}
1196	+	if (args_info->slab_density_given && ! override)
1197	+	continue;
1198	+	local_args_info.slab_density_given = 1;
1199	+	args_info->slab_density_given = 1;
1200	+	if (args_info->staticProps_group_counter && override)
1201	+	reset_group_staticProps (args_info);
1202	+	args_info->staticProps_group_counter += 1;
1203	+	break;
1204	+	}
1205	+	/* hxy.  */
1206	+	else if (strcmp (long_options[option_index].name, "hxy") == 0)
1207	+	{
1208	+	if (local_args_info.hxy_given)
1209	+	{
1210	+	fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1211	+	goto failure;
1212	+	}
1213	+	if (args_info->hxy_given && ! override)
1214	+	continue;
1215	+	local_args_info.hxy_given = 1;
1216	+	args_info->hxy_given = 1;
1217	+	if (args_info->staticProps_group_counter && override)
1218	+	reset_group_staticProps (args_info);
1219	+	args_info->staticProps_group_counter += 1;
1220	+	break;
1221	+	}
1222
1223	<
1223	>	break;
1224		case '?':       /* Invalid option.  */
1225		/* `getopt_long' already printed an error message.  */
1226	<	exit (EXIT_FAILURE);
1226	>	goto failure;
1227
1228		default:        /* bug: option not considered.  */
1229	<	fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c);
1229	>	fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
1230		abort ();
1231		} /* switch */
1232		} /* while */
1233
1234	<	if ( staticProps_group_counter != 1)
1234	>	if (args_info->staticProps_group_counter > 1)
1235		{
1236	<	fprintf (stderr, "%s: %d options of group staticProps were given. One is required\n", CMDLINE_PARSER_PACKAGE, staticProps_group_counter);
1237	<	missing_required_options = 1;
1236	>	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 : ""));
1237	>	error = 1;
1238		}
1239
1240
1241	<	if (! args_info->input_given)
1241	>
1242	>	if (check_required)
1243		{
1244	<	fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE);
340	<	missing_required_options = 1;
1244	>	error += cmdline_parser_required2 (args_info, argv[0], additional_error);
1245		}
342	–	if ( missing_required_options )
343	–	exit (EXIT_FAILURE);
1246
1247	+	cmdline_parser_release (&local_args_info);
1248	+
1249	+	if ( error )
1250	+	return (EXIT_FAILURE);
1251	+
1252		return 0;
1253	+
1254	+	failure:
1255	+
1256	+	cmdline_parser_release (&local_args_info);
1257	+	return (EXIT_FAILURE);
1258		}

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