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root/group/trunk/OOPSE-4/src/applications/staticProps/StaticPropsCmd.c

Comparing trunk/OOPSE-4/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 2242 by tim, Fri May 27 21:11:24 2005 UTC vs.
Revision 3022 by gezelter, Tue Sep 26 01:30:32 2006 UTC

#	Line 1 | Line 1
1		/*
2	<	File autogenerated by gengetopt version 2.11
2	>	File autogenerated by gengetopt version 2.16
3		generated with the following command:
4	<	/home/maul/gezelter/tim/bin/gengetopt -i StaticProps.ggo -F StaticPropsCmd
4	>	gengetopt -F StaticPropsCmd
5
6		The developers of gengetopt consider the fixed text that goes in all
7		gengetopt output files to be in the public domain:
8		we make no copyright claims on it.
9		*/
10
11	–
12	–	#include <stdio.h>
13	–	#include <stdlib.h>
14	–	#include <string.h>
15	–
11		/* If we use autoconf.  */
12		#ifdef HAVE_CONFIG_H
13		#include "config.h"
14		#endif
15
16	+	#include <stdio.h>
17	+	#include <stdlib.h>
18	+	#include <string.h>
19	+
20		#include "getopt.h"
21
22		#include "StaticPropsCmd.h"
23
24	+	static
25	+	void clear_given (struct gengetopt_args_info *args_info);
26	+	static
27	+	void clear_args (struct gengetopt_args_info *args_info);
28	+
29	+	static int
30	+	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error);
31	+
32	+	static int
33	+	cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
34	+
35	+	static char *
36	+	gengetopt_strdup (const char *s);
37	+
38	+	static
39	+	void clear_given (struct gengetopt_args_info *args_info)
40	+	{
41	+	args_info->help_given = 0 ;
42	+	args_info->version_given = 0 ;
43	+	args_info->input_given = 0 ;
44	+	args_info->output_given = 0 ;
45	+	args_info->step_given = 0 ;
46	+	args_info->nbins_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->rcut_given = 0 ;
52	+	args_info->zoffset_given = 0 ;
53	+	args_info->sele1_given = 0 ;
54	+	args_info->sele2_given = 0 ;
55	+	args_info->sele3_given = 0 ;
56	+	args_info->refsele_given = 0 ;
57	+	args_info->molname_given = 0 ;
58	+	args_info->begin_given = 0 ;
59	+	args_info->end_given = 0 ;
60	+	args_info->bo_given = 0 ;
61	+	args_info->gofr_given = 0 ;
62	+	args_info->r_theta_given = 0 ;
63	+	args_info->r_omega_given = 0 ;
64	+	args_info->theta_omega_given = 0 ;
65	+	args_info->gxyz_given = 0 ;
66	+	args_info->p2_given = 0 ;
67	+	args_info->rp2_given = 0 ;
68	+	args_info->scd_given = 0 ;
69	+	args_info->density_given = 0 ;
70	+	args_info->slab_density_given = 0 ;
71	+	args_info->hxy_given = 0 ;
72	+	args_info->staticProps_group_counter = 0 ;
73	+	}
74	+
75	+	static
76	+	void clear_args (struct gengetopt_args_info *args_info)
77	+	{
78	+	args_info->input_arg = NULL;
79	+	args_info->input_orig = NULL;
80	+	args_info->output_arg = NULL;
81	+	args_info->output_orig = NULL;
82	+	args_info->step_arg = 1;
83	+	args_info->step_orig = NULL;
84	+	args_info->nbins_arg = 100;
85	+	args_info->nbins_orig = NULL;
86	+	args_info->nbins_x_arg = 100;
87	+	args_info->nbins_x_orig = NULL;
88	+	args_info->nbins_y_arg = 100;
89	+	args_info->nbins_y_orig = NULL;
90	+	args_info->nanglebins_arg = 50;
91	+	args_info->nanglebins_orig = NULL;
92	+	args_info->length_orig = NULL;
93	+	args_info->rcut_orig = NULL;
94	+	args_info->zoffset_arg = 0;
95	+	args_info->zoffset_orig = NULL;
96	+	args_info->sele1_arg = NULL;
97	+	args_info->sele1_orig = NULL;
98	+	args_info->sele2_arg = NULL;
99	+	args_info->sele2_orig = NULL;
100	+	args_info->sele3_arg = NULL;
101	+	args_info->sele3_orig = NULL;
102	+	args_info->refsele_arg = NULL;
103	+	args_info->refsele_orig = NULL;
104	+	args_info->molname_arg = NULL;
105	+	args_info->molname_orig = NULL;
106	+	args_info->begin_orig = NULL;
107	+	args_info->end_orig = NULL;
108	+
109	+	}
110	+
111		void
112		cmdline_parser_print_version (void)
113		{
#	Line 32 | Line 118 | cmdline_parser_print_help (void)
118		cmdline_parser_print_help (void)
119		{
120		cmdline_parser_print_version ();
121	<	printf("\n"
122	<	"Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
123	<	printf("\n");
124	<	printf("  -h, --help                      Print help and exit\n");
125	<	printf("  -V, --version                   Print version and exit\n");
126	<	printf("  -i, --input=filename            input dump file\n");
127	<	printf("  -o, --output=filename           output file name\n");
128	<	printf("  -n, --step=INT                  process every n frame  (default=`1')\n");
129	<	printf("  -r, --nrbins=INT                number of bins for distance  (default=`100')\n");
130	<	printf("  -a, --nanglebins=INT            number of bins for cos(angle)  (default=\n                                    `50')\n");
131	<	printf("  -l, --length=DOUBLE             maximum length (Defaults to 1/2 smallest \n                                    length of first frame)\n");
132	<	printf("      --sele1=selection script    select the first stuntdouble set\n");
133	<	printf("      --sele2=selection script    select the second stuntdouble set\n");
134	<	printf("      --sele3=selection script    select the third stuntdouble set\n");
135	<	printf("      --refsele=selection script  select reference (use and only use with \n                                    --gxyz)\n");
136	<	printf("      --molname=STRING            molecule name\n");
137	<	printf("      --begin=INT                 begin interanl index\n");
138	<	printf("      --end=INT                   end internal index\n");
139	<	printf("\n");
140	<	printf(" Group: staticProps  an option of this group is required\n");
141	<	printf("      --gofr                      g(r)\n");
142	<	printf("      --r_theta                   g(r, cos(theta))\n");
143	<	printf("      --r_omega                   g(r, cos(omega))\n");
144	<	printf("      --theta_omega               g(cos(theta), cos(omega))\n");
145	<	printf("      --gxyz                      g(x, y, z)\n");
146	<	printf("      --p2                        p2 order parameter (--sele1 and --sele2 must \n                                    be specified)\n");
147	<	printf("      --scd                       scd order parameter(either --sele1, --sele2, \n                                    --sele3 are specified or --molname, \n                                    --begin, --end are specified)\n");
148	<	printf("      --density                   density plot (--sele1 must be specified)\n");
121	>	printf("\nUsage: StaticProps [OPTIONS]...\n\n");
122	>	printf("%s\n","  -h, --help                    Print help and exit");
123	>	printf("%s\n","  -V, --version                 Print version and exit");
124	>	printf("%s\n","  -i, --input=filename          input dump file");
125	>	printf("%s\n","  -o, --output=filename         output file name");
126	>	printf("%s\n","  -n, --step=INT                process every n frame  (default=`1')");
127	>	printf("%s\n","  -b, --nbins=INT               number of bins (general purpose)  \n                                  (default=`100')");
128	>	printf("%s\n","  -x, --nbins_x=INT             number of bins in x axis  (default=`100')");
129	>	printf("%s\n","  -y, --nbins_y=INT             number of bins in y axis  (default=`100')");
130	>	printf("%s\n","  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')");
131	>	printf("%s\n","      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)");
132	>	printf("%s\n","  -c, --rcut=DOUBLE             cutoff radius (rcut)");
133	>	printf("%s\n","  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')");
134	>	printf("%s\n","      --sele1=selection script  select the first stuntdouble set");
135	>	printf("%s\n","      --sele2=selection script  select the second stuntdouble set");
136	>	printf("%s\n","      --sele3=selection script  select the third stuntdouble set");
137	>	printf("%s\n","      --refsele=selection script\n                                select reference (use and only use with --gxyz)");
138	>	printf("%s\n","      --molname=STRING          molecule name");
139	>	printf("%s\n","      --begin=INT               begin internal index");
140	>	printf("%s\n","      --end=INT                 end internal index");
141	>	printf("%s\n","\n Group: staticProps\n   an option of this group is required");
142	>	printf("%s\n","      --bo                      bond order parameter (--rcut must be specified");
143	>	printf("%s\n","  -g, --gofr                    g(r)");
144	>	printf("%s\n","      --r_theta                 g(r, cos(theta))");
145	>	printf("%s\n","      --r_omega                 g(r, cos(omega))");
146	>	printf("%s\n","      --theta_omega             g(cos(theta), cos(omega))");
147	>	printf("%s\n","      --gxyz                    g(x, y, z)");
148	>	printf("%s\n","  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)");
149	>	printf("%s\n","      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)");
150	>	printf("%s\n","  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)");
151	>	printf("%s\n","  -d, --density                 density plot");
152	>	printf("%s\n","      --slab_density            slab density");
153	>	printf("%s\n","      --hxy                     hxy");
154	>
155		}
156
157	+	void
158	+	cmdline_parser_init (struct gengetopt_args_info *args_info)
159	+	{
160	+	clear_given (args_info);
161	+	clear_args (args_info);
162	+	}
163
164	<	static char *gengetopt_strdup (const char *s);
164	>	static void
165	>	cmdline_parser_release (struct gengetopt_args_info *args_info)
166	>	{
167	>
168	>	if (args_info->input_arg)
169	>	{
170	>	free (args_info->input_arg); /* free previous argument */
171	>	args_info->input_arg = 0;
172	>	}
173	>	if (args_info->input_orig)
174	>	{
175	>	free (args_info->input_orig); /* free previous argument */
176	>	args_info->input_orig = 0;
177	>	}
178	>	if (args_info->output_arg)
179	>	{
180	>	free (args_info->output_arg); /* free previous argument */
181	>	args_info->output_arg = 0;
182	>	}
183	>	if (args_info->output_orig)
184	>	{
185	>	free (args_info->output_orig); /* free previous argument */
186	>	args_info->output_orig = 0;
187	>	}
188	>	if (args_info->step_orig)
189	>	{
190	>	free (args_info->step_orig); /* free previous argument */
191	>	args_info->step_orig = 0;
192	>	}
193	>	if (args_info->nbins_orig)
194	>	{
195	>	free (args_info->nbins_orig); /* free previous argument */
196	>	args_info->nbins_orig = 0;
197	>	}
198	>	if (args_info->nbins_x_orig)
199	>	{
200	>	free (args_info->nbins_x_orig); /* free previous argument */
201	>	args_info->nbins_x_orig = 0;
202	>	}
203	>	if (args_info->nbins_y_orig)
204	>	{
205	>	free (args_info->nbins_y_orig); /* free previous argument */
206	>	args_info->nbins_y_orig = 0;
207	>	}
208	>	if (args_info->nanglebins_orig)
209	>	{
210	>	free (args_info->nanglebins_orig); /* free previous argument */
211	>	args_info->nanglebins_orig = 0;
212	>	}
213	>	if (args_info->length_orig)
214	>	{
215	>	free (args_info->length_orig); /* free previous argument */
216	>	args_info->length_orig = 0;
217	>	}
218	>	if (args_info->rcut_orig)
219	>	{
220	>	free (args_info->rcut_orig); /* free previous argument */
221	>	args_info->rcut_orig = 0;
222	>	}
223	>	if (args_info->zoffset_orig)
224	>	{
225	>	free (args_info->zoffset_orig); /* free previous argument */
226	>	args_info->zoffset_orig = 0;
227	>	}
228	>	if (args_info->sele1_arg)
229	>	{
230	>	free (args_info->sele1_arg); /* free previous argument */
231	>	args_info->sele1_arg = 0;
232	>	}
233	>	if (args_info->sele1_orig)
234	>	{
235	>	free (args_info->sele1_orig); /* free previous argument */
236	>	args_info->sele1_orig = 0;
237	>	}
238	>	if (args_info->sele2_arg)
239	>	{
240	>	free (args_info->sele2_arg); /* free previous argument */
241	>	args_info->sele2_arg = 0;
242	>	}
243	>	if (args_info->sele2_orig)
244	>	{
245	>	free (args_info->sele2_orig); /* free previous argument */
246	>	args_info->sele2_orig = 0;
247	>	}
248	>	if (args_info->sele3_arg)
249	>	{
250	>	free (args_info->sele3_arg); /* free previous argument */
251	>	args_info->sele3_arg = 0;
252	>	}
253	>	if (args_info->sele3_orig)
254	>	{
255	>	free (args_info->sele3_orig); /* free previous argument */
256	>	args_info->sele3_orig = 0;
257	>	}
258	>	if (args_info->refsele_arg)
259	>	{
260	>	free (args_info->refsele_arg); /* free previous argument */
261	>	args_info->refsele_arg = 0;
262	>	}
263	>	if (args_info->refsele_orig)
264	>	{
265	>	free (args_info->refsele_orig); /* free previous argument */
266	>	args_info->refsele_orig = 0;
267	>	}
268	>	if (args_info->molname_arg)
269	>	{
270	>	free (args_info->molname_arg); /* free previous argument */
271	>	args_info->molname_arg = 0;
272	>	}
273	>	if (args_info->molname_orig)
274	>	{
275	>	free (args_info->molname_orig); /* free previous argument */
276	>	args_info->molname_orig = 0;
277	>	}
278	>	if (args_info->begin_orig)
279	>	{
280	>	free (args_info->begin_orig); /* free previous argument */
281	>	args_info->begin_orig = 0;
282	>	}
283	>	if (args_info->end_orig)
284	>	{
285	>	free (args_info->end_orig); /* free previous argument */
286	>	args_info->end_orig = 0;
287	>	}
288	>
289	>	clear_given (args_info);
290	>	}
291	>
292	>	int
293	>	cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
294	>	{
295	>	FILE *outfile;
296	>	int i = 0;
297	>
298	>	outfile = fopen(filename, "w");
299	>
300	>	if (!outfile)
301	>	{
302	>	fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
303	>	return EXIT_FAILURE;
304	>	}
305	>
306	>	if (args_info->help_given) {
307	>	fprintf(outfile, "%s\n", "help");
308	>	}
309	>	if (args_info->version_given) {
310	>	fprintf(outfile, "%s\n", "version");
311	>	}
312	>	if (args_info->input_given) {
313	>	if (args_info->input_orig) {
314	>	fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig);
315	>	} else {
316	>	fprintf(outfile, "%s\n", "input");
317	>	}
318	>	}
319	>	if (args_info->output_given) {
320	>	if (args_info->output_orig) {
321	>	fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
322	>	} else {
323	>	fprintf(outfile, "%s\n", "output");
324	>	}
325	>	}
326	>	if (args_info->step_given) {
327	>	if (args_info->step_orig) {
328	>	fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig);
329	>	} else {
330	>	fprintf(outfile, "%s\n", "step");
331	>	}
332	>	}
333	>	if (args_info->nbins_given) {
334	>	if (args_info->nbins_orig) {
335	>	fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig);
336	>	} else {
337	>	fprintf(outfile, "%s\n", "nbins");
338	>	}
339	>	}
340	>	if (args_info->nbins_x_given) {
341	>	if (args_info->nbins_x_orig) {
342	>	fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig);
343	>	} else {
344	>	fprintf(outfile, "%s\n", "nbins_x");
345	>	}
346	>	}
347	>	if (args_info->nbins_y_given) {
348	>	if (args_info->nbins_y_orig) {
349	>	fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig);
350	>	} else {
351	>	fprintf(outfile, "%s\n", "nbins_y");
352	>	}
353	>	}
354	>	if (args_info->nanglebins_given) {
355	>	if (args_info->nanglebins_orig) {
356	>	fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig);
357	>	} else {
358	>	fprintf(outfile, "%s\n", "nanglebins");
359	>	}
360	>	}
361	>	if (args_info->length_given) {
362	>	if (args_info->length_orig) {
363	>	fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig);
364	>	} else {
365	>	fprintf(outfile, "%s\n", "length");
366	>	}
367	>	}
368	>	if (args_info->rcut_given) {
369	>	if (args_info->rcut_orig) {
370	>	fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig);
371	>	} else {
372	>	fprintf(outfile, "%s\n", "rcut");
373	>	}
374	>	}
375	>	if (args_info->zoffset_given) {
376	>	if (args_info->zoffset_orig) {
377	>	fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig);
378	>	} else {
379	>	fprintf(outfile, "%s\n", "zoffset");
380	>	}
381	>	}
382	>	if (args_info->sele1_given) {
383	>	if (args_info->sele1_orig) {
384	>	fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig);
385	>	} else {
386	>	fprintf(outfile, "%s\n", "sele1");
387	>	}
388	>	}
389	>	if (args_info->sele2_given) {
390	>	if (args_info->sele2_orig) {
391	>	fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig);
392	>	} else {
393	>	fprintf(outfile, "%s\n", "sele2");
394	>	}
395	>	}
396	>	if (args_info->sele3_given) {
397	>	if (args_info->sele3_orig) {
398	>	fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig);
399	>	} else {
400	>	fprintf(outfile, "%s\n", "sele3");
401	>	}
402	>	}
403	>	if (args_info->refsele_given) {
404	>	if (args_info->refsele_orig) {
405	>	fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig);
406	>	} else {
407	>	fprintf(outfile, "%s\n", "refsele");
408	>	}
409	>	}
410	>	if (args_info->molname_given) {
411	>	if (args_info->molname_orig) {
412	>	fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig);
413	>	} else {
414	>	fprintf(outfile, "%s\n", "molname");
415	>	}
416	>	}
417	>	if (args_info->begin_given) {
418	>	if (args_info->begin_orig) {
419	>	fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig);
420	>	} else {
421	>	fprintf(outfile, "%s\n", "begin");
422	>	}
423	>	}
424	>	if (args_info->end_given) {
425	>	if (args_info->end_orig) {
426	>	fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig);
427	>	} else {
428	>	fprintf(outfile, "%s\n", "end");
429	>	}
430	>	}
431	>	if (args_info->bo_given) {
432	>	fprintf(outfile, "%s\n", "bo");
433	>	}
434	>	if (args_info->gofr_given) {
435	>	fprintf(outfile, "%s\n", "gofr");
436	>	}
437	>	if (args_info->r_theta_given) {
438	>	fprintf(outfile, "%s\n", "r_theta");
439	>	}
440	>	if (args_info->r_omega_given) {
441	>	fprintf(outfile, "%s\n", "r_omega");
442	>	}
443	>	if (args_info->theta_omega_given) {
444	>	fprintf(outfile, "%s\n", "theta_omega");
445	>	}
446	>	if (args_info->gxyz_given) {
447	>	fprintf(outfile, "%s\n", "gxyz");
448	>	}
449	>	if (args_info->p2_given) {
450	>	fprintf(outfile, "%s\n", "p2");
451	>	}
452	>	if (args_info->rp2_given) {
453	>	fprintf(outfile, "%s\n", "rp2");
454	>	}
455	>	if (args_info->scd_given) {
456	>	fprintf(outfile, "%s\n", "scd");
457	>	}
458	>	if (args_info->density_given) {
459	>	fprintf(outfile, "%s\n", "density");
460	>	}
461	>	if (args_info->slab_density_given) {
462	>	fprintf(outfile, "%s\n", "slab_density");
463	>	}
464	>	if (args_info->hxy_given) {
465	>	fprintf(outfile, "%s\n", "hxy");
466	>	}
467	>
468	>	fclose (outfile);
469
470	+	i = EXIT_SUCCESS;
471	+	return i;
472	+	}
473	+
474	+	void
475	+	cmdline_parser_free (struct gengetopt_args_info *args_info)
476	+	{
477	+	cmdline_parser_release (args_info);
478	+	}
479	+
480	+
481		/* gengetopt_strdup() */
482		/* strdup.c replacement of strdup, which is not standard */
483		char *
484		gengetopt_strdup (const char *s)
485		{
486	<	char *result = (char*)malloc(strlen(s) + 1);
486	>	char *result = NULL;
487	>	if (!s)
488	>	return result;
489	>
490	>	result = (char*)malloc(strlen(s) + 1);
491		if (result == (char*)0)
492		return (char*)0;
493		strcpy(result, s);
494		return result;
495		}
496
497	<	int
498	<	cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
497	>	static void
498	>	reset_group_staticProps(struct gengetopt_args_info *args_info);
499	>
500	>	static void
501	>	reset_group_staticProps(struct gengetopt_args_info *args_info)
502		{
503	<	int c;        /* Character of the parsed option.  */
504	<	int missing_required_options = 0;
85	<	int staticProps_group_counter = 0;
503	>	if (! args_info->staticProps_group_counter)
504	>	return;
505
506	<
88	<	args_info->help_given = 0 ;
89	<	args_info->version_given = 0 ;
90	<	args_info->input_given = 0 ;
91	<	args_info->output_given = 0 ;
92	<	args_info->step_given = 0 ;
93	<	args_info->nrbins_given = 0 ;
94	<	args_info->nanglebins_given = 0 ;
95	<	args_info->length_given = 0 ;
96	<	args_info->sele1_given = 0 ;
97	<	args_info->sele2_given = 0 ;
98	<	args_info->sele3_given = 0 ;
99	<	args_info->refsele_given = 0 ;
100	<	args_info->molname_given = 0 ;
101	<	args_info->begin_given = 0 ;
102	<	args_info->end_given = 0 ;
506	>	args_info->bo_given = 0 ;
507		args_info->gofr_given = 0 ;
508		args_info->r_theta_given = 0 ;
509		args_info->r_omega_given = 0 ;
510		args_info->theta_omega_given = 0 ;
511		args_info->gxyz_given = 0 ;
512		args_info->p2_given = 0 ;
513	+	args_info->rp2_given = 0 ;
514		args_info->scd_given = 0 ;
515		args_info->density_given = 0 ;
516	<	#define clear_args() { \
517	<	args_info->input_arg = NULL; \
518	<	args_info->output_arg = NULL; \
519	<	args_info->step_arg = 1 ;\
115	<	args_info->nrbins_arg = 100 ;\
116	<	args_info->nanglebins_arg = 50 ;\
117	<	args_info->sele1_arg = NULL; \
118	<	args_info->sele2_arg = NULL; \
119	<	args_info->sele3_arg = NULL; \
120	<	args_info->refsele_arg = NULL; \
121	<	args_info->molname_arg = NULL; \
516	>	args_info->slab_density_given = 0 ;
517	>	args_info->hxy_given = 0 ;
518	>
519	>	args_info->staticProps_group_counter = 0;
520		}
521
522	<	clear_args();
522	>	int
523	>	cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
524	>	{
525	>	return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
526	>	}
527
528	+	int
529	+	cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
530	+	{
531	+	int result;
532	+
533	+	result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
534	+
535	+	if (result == EXIT_FAILURE)
536	+	{
537	+	cmdline_parser_free (args_info);
538	+	exit (EXIT_FAILURE);
539	+	}
540	+
541	+	return result;
542	+	}
543	+
544	+	int
545	+	cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name)
546	+	{
547	+	int result = EXIT_SUCCESS;
548	+
549	+	if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
550	+	result = EXIT_FAILURE;
551	+
552	+	if (result == EXIT_FAILURE)
553	+	{
554	+	cmdline_parser_free (args_info);
555	+	exit (EXIT_FAILURE);
556	+	}
557	+
558	+	return result;
559	+	}
560	+
561	+	int
562	+	cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
563	+	{
564	+	int error = 0;
565	+
566	+	if (! args_info->input_given)
567	+	{
568	+	fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : ""));
569	+	error = 1;
570	+	}
571	+	if (args_info->staticProps_group_counter == 0)
572	+	{
573	+	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 : ""));
574	+	error = 1;
575	+	}
576	+
577	+
578	+	return error;
579	+	}
580	+
581	+	int
582	+	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)
583	+	{
584	+	int c;        /* Character of the parsed option.  */
585	+
586	+	int error = 0;
587	+	struct gengetopt_args_info local_args_info;
588	+
589	+	if (initialize)
590	+	cmdline_parser_init (args_info);
591	+
592	+	cmdline_parser_init (&local_args_info);
593	+
594		optarg = 0;
595	<	optind = 1;
595	>	optind = 0;
596		opterr = 1;
597		optopt = '?';
598
#	Line 139 | Line 607 | cmdline_parser (int argc, char * const *argv, struct g
607		{ "input",      1, NULL, 'i' },
608		{ "output",     1, NULL, 'o' },
609		{ "step",       1, NULL, 'n' },
610	<	{ "nrbins",     1, NULL, 'r' },
610	>	{ "nbins",      1, NULL, 'b' },
611	>	{ "nbins_x",    1, NULL, 'x' },
612	>	{ "nbins_y",    1, NULL, 'y' },
613		{ "nanglebins", 1, NULL, 'a' },
614	<	{ "length",     1, NULL, 'l' },
614	>	{ "length",     1, NULL, 0 },
615	>	{ "rcut",       1, NULL, 'c' },
616	>	{ "zoffset",    1, NULL, 'z' },
617		{ "sele1",      1, NULL, 0 },
618		{ "sele2",      1, NULL, 0 },
619		{ "sele3",      1, NULL, 0 },
#	Line 149 | Line 621 | cmdline_parser (int argc, char * const *argv, struct g
621		{ "molname",    1, NULL, 0 },
622		{ "begin",      1, NULL, 0 },
623		{ "end",        1, NULL, 0 },
624	<	{ "gofr",       0, NULL, 0 },
624	>	{ "bo", 0, NULL, 0 },
625	>	{ "gofr",       0, NULL, 'g' },
626		{ "r_theta",    0, NULL, 0 },
627		{ "r_omega",    0, NULL, 0 },
628		{ "theta_omega",        0, NULL, 0 },
629		{ "gxyz",       0, NULL, 0 },
630	<	{ "p2", 0, NULL, 0 },
631	<	{ "scd",        0, NULL, 0 },
632	<	{ "density",    0, NULL, 0 },
630	>	{ "p2", 0, NULL, 'p' },
631	>	{ "rp2",        0, NULL, 0 },
632	>	{ "scd",        0, NULL, 's' },
633	>	{ "density",    0, NULL, 'd' },
634	>	{ "slab_density",       0, NULL, 0 },
635	>	{ "hxy",        0, NULL, 0 },
636		{ NULL, 0, NULL, 0 }
637		};
638
639		stop_char = 0;
640	<	c = getopt_long (argc, argv, "hVi:o:n:r:a:l:", long_options, &option_index);
640	>	c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index);
641
642		if (c == -1) break;       /* Exit from `while (1)' loop.  */
643
644		switch (c)
645		{
646		case 'h':       /* Print help and exit.  */
171	–	clear_args ();
647		cmdline_parser_print_help ();
648	+	cmdline_parser_free (&local_args_info);
649		exit (EXIT_SUCCESS);
650
651		case 'V':       /* Print version and exit.  */
176	–	clear_args ();
652		cmdline_parser_print_version ();
653	+	cmdline_parser_free (&local_args_info);
654		exit (EXIT_SUCCESS);
655
656		case 'i':       /* input dump file.  */
657	<	if (args_info->input_given)
657	>	if (local_args_info.input_given)
658		{
659	<	fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE);
660	<	clear_args ();
185	<	exit (EXIT_FAILURE);
659	>	fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
660	>	goto failure;
661		}
662	+	if (args_info->input_given && ! override)
663	+	continue;
664	+	local_args_info.input_given = 1;
665		args_info->input_given = 1;
666	+	if (args_info->input_arg)
667	+	free (args_info->input_arg); /* free previous string */
668		args_info->input_arg = gengetopt_strdup (optarg);
669	+	if (args_info->input_orig)
670	+	free (args_info->input_orig); /* free previous string */
671	+	args_info->input_orig = gengetopt_strdup (optarg);
672		break;
673
674		case 'o':       /* output file name.  */
675	<	if (args_info->output_given)
675	>	if (local_args_info.output_given)
676		{
677	<	fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE);
678	<	clear_args ();
196	<	exit (EXIT_FAILURE);
677	>	fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
678	>	goto failure;
679		}
680	+	if (args_info->output_given && ! override)
681	+	continue;
682	+	local_args_info.output_given = 1;
683		args_info->output_given = 1;
684	+	if (args_info->output_arg)
685	+	free (args_info->output_arg); /* free previous string */
686		args_info->output_arg = gengetopt_strdup (optarg);
687	+	if (args_info->output_orig)
688	+	free (args_info->output_orig); /* free previous string */
689	+	args_info->output_orig = gengetopt_strdup (optarg);
690		break;
691
692		case 'n':       /* process every n frame.  */
693	<	if (args_info->step_given)
693	>	if (local_args_info.step_given)
694		{
695	<	fprintf (stderr, "%s: `--step' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE);
696	<	clear_args ();
207	<	exit (EXIT_FAILURE);
695	>	fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
696	>	goto failure;
697		}
698	+	if (args_info->step_given && ! override)
699	+	continue;
700	+	local_args_info.step_given = 1;
701		args_info->step_given = 1;
702	<	args_info->step_arg = strtol (optarg,&stop_char,0);
702	>	args_info->step_arg = strtol (optarg, &stop_char, 0);
703	>	if (!(stop_char && *stop_char == '\0')) {
704	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
705	>	goto failure;
706	>	}
707	>	if (args_info->step_orig)
708	>	free (args_info->step_orig); /* free previous string */
709	>	args_info->step_orig = gengetopt_strdup (optarg);
710		break;
711
712	<	case 'r':       /* number of bins for distance.  */
713	<	if (args_info->nrbins_given)
712	>	case 'b':       /* number of bins (general purpose).  */
713	>	if (local_args_info.nbins_given)
714		{
715	<	fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE);
716	<	clear_args ();
218	<	exit (EXIT_FAILURE);
715	>	fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
716	>	goto failure;
717		}
718	<	args_info->nrbins_given = 1;
719	<	args_info->nrbins_arg = strtol (optarg,&stop_char,0);
718	>	if (args_info->nbins_given && ! override)
719	>	continue;
720	>	local_args_info.nbins_given = 1;
721	>	args_info->nbins_given = 1;
722	>	args_info->nbins_arg = strtol (optarg, &stop_char, 0);
723	>	if (!(stop_char && *stop_char == '\0')) {
724	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
725	>	goto failure;
726	>	}
727	>	if (args_info->nbins_orig)
728	>	free (args_info->nbins_orig); /* free previous string */
729	>	args_info->nbins_orig = gengetopt_strdup (optarg);
730		break;
731
732	+	case 'x':       /* number of bins in x axis.  */
733	+	if (local_args_info.nbins_x_given)
734	+	{
735	+	fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
736	+	goto failure;
737	+	}
738	+	if (args_info->nbins_x_given && ! override)
739	+	continue;
740	+	local_args_info.nbins_x_given = 1;
741	+	args_info->nbins_x_given = 1;
742	+	args_info->nbins_x_arg = strtol (optarg, &stop_char, 0);
743	+	if (!(stop_char && *stop_char == '\0')) {
744	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
745	+	goto failure;
746	+	}
747	+	if (args_info->nbins_x_orig)
748	+	free (args_info->nbins_x_orig); /* free previous string */
749	+	args_info->nbins_x_orig = gengetopt_strdup (optarg);
750	+	break;
751	+
752	+	case 'y':       /* number of bins in y axis.  */
753	+	if (local_args_info.nbins_y_given)
754	+	{
755	+	fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
756	+	goto failure;
757	+	}
758	+	if (args_info->nbins_y_given && ! override)
759	+	continue;
760	+	local_args_info.nbins_y_given = 1;
761	+	args_info->nbins_y_given = 1;
762	+	args_info->nbins_y_arg = strtol (optarg, &stop_char, 0);
763	+	if (!(stop_char && *stop_char == '\0')) {
764	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
765	+	goto failure;
766	+	}
767	+	if (args_info->nbins_y_orig)
768	+	free (args_info->nbins_y_orig); /* free previous string */
769	+	args_info->nbins_y_orig = gengetopt_strdup (optarg);
770	+	break;
771	+
772		case 'a':       /* number of bins for cos(angle).  */
773	<	if (args_info->nanglebins_given)
773	>	if (local_args_info.nanglebins_given)
774		{
775	<	fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once\n", CMDLINE_PARSER_PACKAGE);
776	<	clear_args ();
229	<	exit (EXIT_FAILURE);
775	>	fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
776	>	goto failure;
777		}
778	+	if (args_info->nanglebins_given && ! override)
779	+	continue;
780	+	local_args_info.nanglebins_given = 1;
781		args_info->nanglebins_given = 1;
782	<	args_info->nanglebins_arg = strtol (optarg,&stop_char,0);
782	>	args_info->nanglebins_arg = strtol (optarg, &stop_char, 0);
783	>	if (!(stop_char && *stop_char == '\0')) {
784	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
785	>	goto failure;
786	>	}
787	>	if (args_info->nanglebins_orig)
788	>	free (args_info->nanglebins_orig); /* free previous string */
789	>	args_info->nanglebins_orig = gengetopt_strdup (optarg);
790		break;
791
792	<	case 'l':       /* maximum length (Defaults to 1/2 smallest length of first frame).  */
793	<	if (args_info->length_given)
792	>	case 'c':       /* cutoff radius (rcut).  */
793	>	if (local_args_info.rcut_given)
794		{
795	<	fprintf (stderr, "%s: `--length' (`-l') option given more than once\n", CMDLINE_PARSER_PACKAGE);
796	<	clear_args ();
240	<	exit (EXIT_FAILURE);
795	>	fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
796	>	goto failure;
797		}
798	<	args_info->length_given = 1;
799	<	args_info->length_arg = strtod (optarg, NULL);
798	>	if (args_info->rcut_given && ! override)
799	>	continue;
800	>	local_args_info.rcut_given = 1;
801	>	args_info->rcut_given = 1;
802	>	args_info->rcut_arg = strtod (optarg, &stop_char);
803	>	if (!(stop_char && *stop_char == '\0')) {
804	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
805	>	goto failure;
806	>	}
807	>	if (args_info->rcut_orig)
808	>	free (args_info->rcut_orig); /* free previous string */
809	>	args_info->rcut_orig = gengetopt_strdup (optarg);
810		break;
811
812	+	case 'z':       /* Where to set the zero for the slab_density calculation.  */
813	+	if (local_args_info.zoffset_given)
814	+	{
815	+	fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
816	+	goto failure;
817	+	}
818	+	if (args_info->zoffset_given && ! override)
819	+	continue;
820	+	local_args_info.zoffset_given = 1;
821	+	args_info->zoffset_given = 1;
822	+	args_info->zoffset_arg = strtod (optarg, &stop_char);
823	+	if (!(stop_char && *stop_char == '\0')) {
824	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
825	+	goto failure;
826	+	}
827	+	if (args_info->zoffset_orig)
828	+	free (args_info->zoffset_orig); /* free previous string */
829	+	args_info->zoffset_orig = gengetopt_strdup (optarg);
830	+	break;
831
832	+	case 'g':       /* g(r).  */
833	+	if (local_args_info.gofr_given)
834	+	{
835	+	fprintf (stderr, "%s: `--gofr' (`-g') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
836	+	goto failure;
837	+	}
838	+	if (args_info->gofr_given && ! override)
839	+	continue;
840	+	local_args_info.gofr_given = 1;
841	+	args_info->gofr_given = 1;
842	+	if (args_info->staticProps_group_counter && override)
843	+	reset_group_staticProps (args_info);
844	+	args_info->staticProps_group_counter += 1;
845	+	break;
846	+
847	+	case 'p':       /* p2 order parameter (--sele1 and --sele2 must be specified).  */
848	+	if (local_args_info.p2_given)
849	+	{
850	+	fprintf (stderr, "%s: `--p2' (`-p') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
851	+	goto failure;
852	+	}
853	+	if (args_info->p2_given && ! override)
854	+	continue;
855	+	local_args_info.p2_given = 1;
856	+	args_info->p2_given = 1;
857	+	if (args_info->staticProps_group_counter && override)
858	+	reset_group_staticProps (args_info);
859	+	args_info->staticProps_group_counter += 1;
860	+	break;
861	+
862	+	case 's':       /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
863	+	if (local_args_info.scd_given)
864	+	{
865	+	fprintf (stderr, "%s: `--scd' (`-s') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
866	+	goto failure;
867	+	}
868	+	if (args_info->scd_given && ! override)
869	+	continue;
870	+	local_args_info.scd_given = 1;
871	+	args_info->scd_given = 1;
872	+	if (args_info->staticProps_group_counter && override)
873	+	reset_group_staticProps (args_info);
874	+	args_info->staticProps_group_counter += 1;
875	+	break;
876	+
877	+	case 'd':       /* density plot.  */
878	+	if (local_args_info.density_given)
879	+	{
880	+	fprintf (stderr, "%s: `--density' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
881	+	goto failure;
882	+	}
883	+	if (args_info->density_given && ! override)
884	+	continue;
885	+	local_args_info.density_given = 1;
886	+	args_info->density_given = 1;
887	+	if (args_info->staticProps_group_counter && override)
888	+	reset_group_staticProps (args_info);
889	+	args_info->staticProps_group_counter += 1;
890	+	break;
891	+
892	+
893		case 0: /* Long option with no short option */
894	+	/* maximum length (Defaults to 1/2 smallest length of first frame).  */
895	+	if (strcmp (long_options[option_index].name, "length") == 0)
896	+	{
897	+	if (local_args_info.length_given)
898	+	{
899	+	fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
900	+	goto failure;
901	+	}
902	+	if (args_info->length_given && ! override)
903	+	continue;
904	+	local_args_info.length_given = 1;
905	+	args_info->length_given = 1;
906	+	args_info->length_arg = strtod (optarg, &stop_char);
907	+	if (!(stop_char && *stop_char == '\0')) {
908	+	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
909	+	goto failure;
910	+	}
911	+	if (args_info->length_orig)
912	+	free (args_info->length_orig); /* free previous string */
913	+	args_info->length_orig = gengetopt_strdup (optarg);
914	+	}
915		/* select the first stuntdouble set.  */
916	<	if (strcmp (long_options[option_index].name, "sele1") == 0)
916	>	else if (strcmp (long_options[option_index].name, "sele1") == 0)
917		{
918	<	if (args_info->sele1_given)
918	>	if (local_args_info.sele1_given)
919		{
920	<	fprintf (stderr, "%s: `--sele1' option given more than once\n", CMDLINE_PARSER_PACKAGE);
921	<	clear_args ();
255	<	exit (EXIT_FAILURE);
920	>	fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
921	>	goto failure;
922		}
923	+	if (args_info->sele1_given && ! override)
924	+	continue;
925	+	local_args_info.sele1_given = 1;
926		args_info->sele1_given = 1;
927	+	if (args_info->sele1_arg)
928	+	free (args_info->sele1_arg); /* free previous string */
929		args_info->sele1_arg = gengetopt_strdup (optarg);
930	<	break;
930	>	if (args_info->sele1_orig)
931	>	free (args_info->sele1_orig); /* free previous string */
932	>	args_info->sele1_orig = gengetopt_strdup (optarg);
933		}
261	–
934		/* select the second stuntdouble set.  */
935		else if (strcmp (long_options[option_index].name, "sele2") == 0)
936		{
937	<	if (args_info->sele2_given)
937	>	if (local_args_info.sele2_given)
938		{
939	<	fprintf (stderr, "%s: `--sele2' option given more than once\n", CMDLINE_PARSER_PACKAGE);
940	<	clear_args ();
269	<	exit (EXIT_FAILURE);
939	>	fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
940	>	goto failure;
941		}
942	+	if (args_info->sele2_given && ! override)
943	+	continue;
944	+	local_args_info.sele2_given = 1;
945		args_info->sele2_given = 1;
946	+	if (args_info->sele2_arg)
947	+	free (args_info->sele2_arg); /* free previous string */
948		args_info->sele2_arg = gengetopt_strdup (optarg);
949	<	break;
949	>	if (args_info->sele2_orig)
950	>	free (args_info->sele2_orig); /* free previous string */
951	>	args_info->sele2_orig = gengetopt_strdup (optarg);
952		}
275	–
953		/* select the third stuntdouble set.  */
954		else if (strcmp (long_options[option_index].name, "sele3") == 0)
955		{
956	<	if (args_info->sele3_given)
956	>	if (local_args_info.sele3_given)
957		{
958	<	fprintf (stderr, "%s: `--sele3' option given more than once\n", CMDLINE_PARSER_PACKAGE);
959	<	clear_args ();
283	<	exit (EXIT_FAILURE);
958	>	fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
959	>	goto failure;
960		}
961	+	if (args_info->sele3_given && ! override)
962	+	continue;
963	+	local_args_info.sele3_given = 1;
964		args_info->sele3_given = 1;
965	+	if (args_info->sele3_arg)
966	+	free (args_info->sele3_arg); /* free previous string */
967		args_info->sele3_arg = gengetopt_strdup (optarg);
968	<	break;
968	>	if (args_info->sele3_orig)
969	>	free (args_info->sele3_orig); /* free previous string */
970	>	args_info->sele3_orig = gengetopt_strdup (optarg);
971		}
289	–
972		/* select reference (use and only use with --gxyz).  */
973		else if (strcmp (long_options[option_index].name, "refsele") == 0)
974		{
975	<	if (args_info->refsele_given)
975	>	if (local_args_info.refsele_given)
976		{
977	<	fprintf (stderr, "%s: `--refsele' option given more than once\n", CMDLINE_PARSER_PACKAGE);
978	<	clear_args ();
297	<	exit (EXIT_FAILURE);
977	>	fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
978	>	goto failure;
979		}
980	+	if (args_info->refsele_given && ! override)
981	+	continue;
982	+	local_args_info.refsele_given = 1;
983		args_info->refsele_given = 1;
984	+	if (args_info->refsele_arg)
985	+	free (args_info->refsele_arg); /* free previous string */
986		args_info->refsele_arg = gengetopt_strdup (optarg);
987	<	break;
987	>	if (args_info->refsele_orig)
988	>	free (args_info->refsele_orig); /* free previous string */
989	>	args_info->refsele_orig = gengetopt_strdup (optarg);
990		}
303	–
991		/* molecule name.  */
992		else if (strcmp (long_options[option_index].name, "molname") == 0)
993		{
994	<	if (args_info->molname_given)
994	>	if (local_args_info.molname_given)
995		{
996	<	fprintf (stderr, "%s: `--molname' option given more than once\n", CMDLINE_PARSER_PACKAGE);
997	<	clear_args ();
311	<	exit (EXIT_FAILURE);
996	>	fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
997	>	goto failure;
998		}
999	+	if (args_info->molname_given && ! override)
1000	+	continue;
1001	+	local_args_info.molname_given = 1;
1002		args_info->molname_given = 1;
1003	<	args_info->molname_arg = gengetopt_strdup (optarg);
1004	<	break;
1003	>	if (args_info->molname_arg)
1004	>	free (args_info->molname_arg); /* free previous string */
1005	>	args_info->molname_arg = gengetopt_strdup (optarg);
1006	>	if (args_info->molname_orig)
1007	>	free (args_info->molname_orig); /* free previous string */
1008	>	args_info->molname_orig = gengetopt_strdup (optarg);
1009		}
1010	<
318	<	/* begin interanl index.  */
1010	>	/* begin internal index.  */
1011		else if (strcmp (long_options[option_index].name, "begin") == 0)
1012		{
1013	<	if (args_info->begin_given)
1013	>	if (local_args_info.begin_given)
1014		{
1015	<	fprintf (stderr, "%s: `--begin' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1016	<	clear_args ();
325	<	exit (EXIT_FAILURE);
1015	>	fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1016	>	goto failure;
1017		}
1018	+	if (args_info->begin_given && ! override)
1019	+	continue;
1020	+	local_args_info.begin_given = 1;
1021		args_info->begin_given = 1;
1022	<	args_info->begin_arg = strtol (optarg,&stop_char,0);
1023	<	break;
1022	>	args_info->begin_arg = strtol (optarg, &stop_char, 0);
1023	>	if (!(stop_char && *stop_char == '\0')) {
1024	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1025	>	goto failure;
1026	>	}
1027	>	if (args_info->begin_orig)
1028	>	free (args_info->begin_orig); /* free previous string */
1029	>	args_info->begin_orig = gengetopt_strdup (optarg);
1030		}
331	–
1031		/* end internal index.  */
1032		else if (strcmp (long_options[option_index].name, "end") == 0)
1033		{
1034	<	if (args_info->end_given)
1034	>	if (local_args_info.end_given)
1035		{
1036	<	fprintf (stderr, "%s: `--end' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1037	<	clear_args ();
339	<	exit (EXIT_FAILURE);
1036	>	fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1037	>	goto failure;
1038		}
1039	+	if (args_info->end_given && ! override)
1040	+	continue;
1041	+	local_args_info.end_given = 1;
1042		args_info->end_given = 1;
1043	<	args_info->end_arg = strtol (optarg,&stop_char,0);
1044	<	break;
1043	>	args_info->end_arg = strtol (optarg, &stop_char, 0);
1044	>	if (!(stop_char && *stop_char == '\0')) {
1045	>	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1046	>	goto failure;
1047	>	}
1048	>	if (args_info->end_orig)
1049	>	free (args_info->end_orig); /* free previous string */
1050	>	args_info->end_orig = gengetopt_strdup (optarg);
1051		}
1052	<
1053	<	/* g(r).  */
347	<	else if (strcmp (long_options[option_index].name, "gofr") == 0)
1052	>	/* bond order parameter (--rcut must be specified.  */
1053	>	else if (strcmp (long_options[option_index].name, "bo") == 0)
1054		{
1055	<	if (args_info->gofr_given)
1055	>	if (local_args_info.bo_given)
1056		{
1057	<	fprintf (stderr, "%s: `--gofr' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1058	<	clear_args ();
353	<	exit (EXIT_FAILURE);
1057	>	fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1058	>	goto failure;
1059		}
1060	<	args_info->gofr_given = 1; staticProps_group_counter += 1;
1061	<
1060	>	if (args_info->bo_given && ! override)
1061	>	continue;
1062	>	local_args_info.bo_given = 1;
1063	>	args_info->bo_given = 1;
1064	>	if (args_info->staticProps_group_counter && override)
1065	>	reset_group_staticProps (args_info);
1066	>	args_info->staticProps_group_counter += 1;
1067		break;
1068		}
359	–
1069		/* g(r, cos(theta)).  */
1070		else if (strcmp (long_options[option_index].name, "r_theta") == 0)
1071		{
1072	<	if (args_info->r_theta_given)
1072	>	if (local_args_info.r_theta_given)
1073		{
1074	<	fprintf (stderr, "%s: `--r_theta' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1075	<	clear_args ();
367	<	exit (EXIT_FAILURE);
1074	>	fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1075	>	goto failure;
1076		}
1077	<	args_info->r_theta_given = 1; staticProps_group_counter += 1;
1078	<
1077	>	if (args_info->r_theta_given && ! override)
1078	>	continue;
1079	>	local_args_info.r_theta_given = 1;
1080	>	args_info->r_theta_given = 1;
1081	>	if (args_info->staticProps_group_counter && override)
1082	>	reset_group_staticProps (args_info);
1083	>	args_info->staticProps_group_counter += 1;
1084		break;
1085		}
373	–
1086		/* g(r, cos(omega)).  */
1087		else if (strcmp (long_options[option_index].name, "r_omega") == 0)
1088		{
1089	<	if (args_info->r_omega_given)
1089	>	if (local_args_info.r_omega_given)
1090		{
1091	<	fprintf (stderr, "%s: `--r_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1092	<	clear_args ();
381	<	exit (EXIT_FAILURE);
1091	>	fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1092	>	goto failure;
1093		}
1094	<	args_info->r_omega_given = 1; staticProps_group_counter += 1;
1095	<
1094	>	if (args_info->r_omega_given && ! override)
1095	>	continue;
1096	>	local_args_info.r_omega_given = 1;
1097	>	args_info->r_omega_given = 1;
1098	>	if (args_info->staticProps_group_counter && override)
1099	>	reset_group_staticProps (args_info);
1100	>	args_info->staticProps_group_counter += 1;
1101		break;
1102		}
387	–
1103		/* g(cos(theta), cos(omega)).  */
1104		else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
1105		{
1106	<	if (args_info->theta_omega_given)
1106	>	if (local_args_info.theta_omega_given)
1107		{
1108	<	fprintf (stderr, "%s: `--theta_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1109	<	clear_args ();
395	<	exit (EXIT_FAILURE);
1108	>	fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1109	>	goto failure;
1110		}
1111	<	args_info->theta_omega_given = 1; staticProps_group_counter += 1;
1112	<
1111	>	if (args_info->theta_omega_given && ! override)
1112	>	continue;
1113	>	local_args_info.theta_omega_given = 1;
1114	>	args_info->theta_omega_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		}
401	–
1120		/* g(x, y, z).  */
1121		else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1122		{
1123	<	if (args_info->gxyz_given)
1123	>	if (local_args_info.gxyz_given)
1124		{
1125	<	fprintf (stderr, "%s: `--gxyz' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1126	<	clear_args ();
409	<	exit (EXIT_FAILURE);
1125	>	fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1126	>	goto failure;
1127		}
1128	<	args_info->gxyz_given = 1; staticProps_group_counter += 1;
1129	<
1128	>	if (args_info->gxyz_given && ! override)
1129	>	continue;
1130	>	local_args_info.gxyz_given = 1;
1131	>	args_info->gxyz_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		}
1137	<
1138	<	/* p2 order parameter (--sele1 and --sele2 must be specified).  */
417	<	else if (strcmp (long_options[option_index].name, "p2") == 0)
1137	>	/* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1138	>	else if (strcmp (long_options[option_index].name, "rp2") == 0)
1139		{
1140	<	if (args_info->p2_given)
1140	>	if (local_args_info.rp2_given)
1141		{
1142	<	fprintf (stderr, "%s: `--p2' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1143	<	clear_args ();
423	<	exit (EXIT_FAILURE);
1142	>	fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1143	>	goto failure;
1144		}
1145	<	args_info->p2_given = 1; staticProps_group_counter += 1;
1146	<
1145	>	if (args_info->rp2_given && ! override)
1146	>	continue;
1147	>	local_args_info.rp2_given = 1;
1148	>	args_info->rp2_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		}
1154	<
1155	<	/* scd order parameter(either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
431	<	else if (strcmp (long_options[option_index].name, "scd") == 0)
1154	>	/* slab density.  */
1155	>	else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1156		{
1157	<	if (args_info->scd_given)
1157	>	if (local_args_info.slab_density_given)
1158		{
1159	<	fprintf (stderr, "%s: `--scd' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1160	<	clear_args ();
437	<	exit (EXIT_FAILURE);
1159	>	fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1160	>	goto failure;
1161		}
1162	<	args_info->scd_given = 1; staticProps_group_counter += 1;
1163	<
1162	>	if (args_info->slab_density_given && ! override)
1163	>	continue;
1164	>	local_args_info.slab_density_given = 1;
1165	>	args_info->slab_density_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	<
1172	<	/* density plot (--sele1 must be specified).  */
445	<	else if (strcmp (long_options[option_index].name, "density") == 0)
1171	>	/* hxy.  */
1172	>	else if (strcmp (long_options[option_index].name, "hxy") == 0)
1173		{
1174	<	if (args_info->density_given)
1174	>	if (local_args_info.hxy_given)
1175		{
1176	<	fprintf (stderr, "%s: `--density' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1177	<	clear_args ();
451	<	exit (EXIT_FAILURE);
1176	>	fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1177	>	goto failure;
1178		}
1179	<	args_info->density_given = 1; staticProps_group_counter += 1;
1180	<
1179	>	if (args_info->hxy_given && ! override)
1180	>	continue;
1181	>	local_args_info.hxy_given = 1;
1182	>	args_info->hxy_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
1189	<
1189	>	break;
1190		case '?':       /* Invalid option.  */
1191		/* `getopt_long' already printed an error message.  */
1192	<	exit (EXIT_FAILURE);
1192	>	goto failure;
1193
1194		default:        /* bug: option not considered.  */
1195	<	fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c);
1195	>	fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
1196		abort ();
1197		} /* switch */
1198		} /* while */
1199
1200	<	if ( staticProps_group_counter != 1)
1200	>	if (args_info->staticProps_group_counter > 1)
1201		{
1202	<	fprintf (stderr, "%s: %d options of group staticProps were given. One is required\n", CMDLINE_PARSER_PACKAGE, staticProps_group_counter);
1203	<	missing_required_options = 1;
1202	>	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 : ""));
1203	>	error = 1;
1204		}
1205
1206
1207	<	if (! args_info->input_given)
1207	>
1208	>	if (check_required)
1209		{
1210	<	fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE);
479	<	missing_required_options = 1;
1210	>	error += cmdline_parser_required2 (args_info, argv[0], additional_error);
1211		}
481	–	if ( missing_required_options )
482	–	exit (EXIT_FAILURE);
1212
1213	+	cmdline_parser_release (&local_args_info);
1214	+
1215	+	if ( error )
1216	+	return (EXIT_FAILURE);
1217	+
1218		return 0;
1219	+
1220	+	failure:
1221	+
1222	+	cmdline_parser_release (&local_args_info);
1223	+	return (EXIT_FAILURE);
1224		}

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