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

Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 1180 by chuckv, Mon Sep 17 20:05:51 2007 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

#	Line 1 | Line 1
1		/*
2	<	File autogenerated by gengetopt version 2.19.1
2	>	File autogenerated by gengetopt version 2.22
3		generated with the following command:
4	<	gengetopt --file-name=StaticPropsCmd -u
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:
#	Line 23 | Line 23 | const char *gengetopt_args_info_purpose = "";
23
24		const char *gengetopt_args_info_purpose = "";
25
26	<	const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]... [FILES]...";
26	>	const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]...";
27
28		const char *gengetopt_args_info_description = "";
29
#	Line 44 | Line 44 | const char *gengetopt_args_info_help[] = {
44		"      --sele2=selection script  select the second stuntdouble set",
45		"      --sele3=selection script  select the third stuntdouble set",
46		"      --refsele=selection script\n                                select reference (use and only use with --gxyz)",
47	+	"      --comsele=selection script\n                                select stunt doubles for center-of-mass \n                                  reference point",
48		"      --molname=STRING          molecule name",
49		"      --begin=INT               begin internal index",
50		"      --end=INT                 end internal index",
#	Line 53 | Line 54 | const char *gengetopt_args_info_help[] = {
54		"      --bor                     bond order parameter as a function of radius \n                                  (--rcut must be specified)",
55		"      --bad                     N(theta) bond angle density within (--rcut must \n                                  be specified)",
56		"  -g, --gofr                    g(r)",
57	+	"      --gofz                    g(z)",
58		"      --r_theta                 g(r, cos(theta))",
59		"      --r_omega                 g(r, cos(omega))",
60		"      --theta_omega             g(cos(theta), cos(omega))",
#	Line 68 | Line 70 | const char *gengetopt_args_info_help[] = {
70		0
71		};
72
73	+	typedef enum {ARG_NO
74	+	, ARG_STRING
75	+	, ARG_INT
76	+	, ARG_DOUBLE
77	+	} cmdline_parser_arg_type;
78	+
79		static
80		void clear_given (struct gengetopt_args_info *args_info);
81		static
82		void clear_args (struct gengetopt_args_info *args_info);
83
84		static int
85	<	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);
85	>	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
86	>	struct cmdline_parser_params *params, const char *additional_error);
87
88		static int
89		cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
#	Line 101 | Line 110 | void clear_given (struct gengetopt_args_info *args_inf
110		args_info->sele2_given = 0 ;
111		args_info->sele3_given = 0 ;
112		args_info->refsele_given = 0 ;
113	+	args_info->comsele_given = 0 ;
114		args_info->molname_given = 0 ;
115		args_info->begin_given = 0 ;
116		args_info->end_given = 0 ;
#	Line 109 | Line 119 | void clear_given (struct gengetopt_args_info *args_inf
119		args_info->bor_given = 0 ;
120		args_info->bad_given = 0 ;
121		args_info->gofr_given = 0 ;
122	+	args_info->gofz_given = 0 ;
123		args_info->r_theta_given = 0 ;
124		args_info->r_omega_given = 0 ;
125		args_info->theta_omega_given = 0 ;
#	Line 153 | Line 164 | void clear_args (struct gengetopt_args_info *args_info
164		args_info->sele3_orig = NULL;
165		args_info->refsele_arg = NULL;
166		args_info->refsele_orig = NULL;
167	+	args_info->comsele_arg = NULL;
168	+	args_info->comsele_orig = NULL;
169		args_info->molname_arg = NULL;
170		args_info->molname_orig = NULL;
171		args_info->begin_orig = NULL;
#	Line 164 | Line 177 | void init_args_info(struct gengetopt_args_info *args_i
177		static
178		void init_args_info(struct gengetopt_args_info *args_info)
179		{
180	+
181	+
182		args_info->help_help = gengetopt_args_info_help[0] ;
183		args_info->version_help = gengetopt_args_info_help[1] ;
184		args_info->input_help = gengetopt_args_info_help[2] ;
#	Line 180 | Line 195 | void init_args_info(struct gengetopt_args_info *args_i
195		args_info->sele2_help = gengetopt_args_info_help[13] ;
196		args_info->sele3_help = gengetopt_args_info_help[14] ;
197		args_info->refsele_help = gengetopt_args_info_help[15] ;
198	<	args_info->molname_help = gengetopt_args_info_help[16] ;
199	<	args_info->begin_help = gengetopt_args_info_help[17] ;
200	<	args_info->end_help = gengetopt_args_info_help[18] ;
201	<	args_info->radius_help = gengetopt_args_info_help[19] ;
202	<	args_info->bo_help = gengetopt_args_info_help[20] ;
203	<	args_info->bor_help = gengetopt_args_info_help[21] ;
204	<	args_info->bad_help = gengetopt_args_info_help[22] ;
205	<	args_info->gofr_help = gengetopt_args_info_help[23] ;
206	<	args_info->r_theta_help = gengetopt_args_info_help[24] ;
207	<	args_info->r_omega_help = gengetopt_args_info_help[25] ;
208	<	args_info->theta_omega_help = gengetopt_args_info_help[26] ;
209	<	args_info->gxyz_help = gengetopt_args_info_help[27] ;
210	<	args_info->p2_help = gengetopt_args_info_help[28] ;
211	<	args_info->rp2_help = gengetopt_args_info_help[29] ;
212	<	args_info->scd_help = gengetopt_args_info_help[30] ;
213	<	args_info->density_help = gengetopt_args_info_help[31] ;
214	<	args_info->slab_density_help = gengetopt_args_info_help[32] ;
215	<	args_info->hxy_help = gengetopt_args_info_help[33] ;
216	<	args_info->rho_r_help = gengetopt_args_info_help[34] ;
217	<	args_info->hullvol_help = gengetopt_args_info_help[35] ;
198	>	args_info->comsele_help = gengetopt_args_info_help[16] ;
199	>	args_info->molname_help = gengetopt_args_info_help[17] ;
200	>	args_info->begin_help = gengetopt_args_info_help[18] ;
201	>	args_info->end_help = gengetopt_args_info_help[19] ;
202	>	args_info->radius_help = gengetopt_args_info_help[20] ;
203	>	args_info->bo_help = gengetopt_args_info_help[22] ;
204	>	args_info->bor_help = gengetopt_args_info_help[23] ;
205	>	args_info->bad_help = gengetopt_args_info_help[24] ;
206	>	args_info->gofr_help = gengetopt_args_info_help[25] ;
207	>	args_info->gofz_help = gengetopt_args_info_help[26] ;
208	>	args_info->r_theta_help = gengetopt_args_info_help[27] ;
209	>	args_info->r_omega_help = gengetopt_args_info_help[28] ;
210	>	args_info->theta_omega_help = gengetopt_args_info_help[29] ;
211	>	args_info->gxyz_help = gengetopt_args_info_help[30] ;
212	>	args_info->p2_help = gengetopt_args_info_help[31] ;
213	>	args_info->rp2_help = gengetopt_args_info_help[32] ;
214	>	args_info->scd_help = gengetopt_args_info_help[33] ;
215	>	args_info->density_help = gengetopt_args_info_help[34] ;
216	>	args_info->slab_density_help = gengetopt_args_info_help[35] ;
217	>	args_info->hxy_help = gengetopt_args_info_help[36] ;
218	>	args_info->rho_r_help = gengetopt_args_info_help[37] ;
219	>	args_info->hullvol_help = gengetopt_args_info_help[38] ;
220
221		}
222
#	Line 209 | Line 226 | cmdline_parser_print_version (void)
226		printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
227		}
228
229	<	void
213	<	cmdline_parser_print_help (void)
214	<	{
215	<	int i = 0;
229	>	static void print_help_common(void) {
230		cmdline_parser_print_version ();
231
232		if (strlen(gengetopt_args_info_purpose) > 0)
233		printf("\n%s\n", gengetopt_args_info_purpose);
234
235	<	printf("\n%s\n\n", gengetopt_args_info_usage);
235	>	if (strlen(gengetopt_args_info_usage) > 0)
236	>	printf("\n%s\n", gengetopt_args_info_usage);
237
238	+	printf("\n");
239	+
240		if (strlen(gengetopt_args_info_description) > 0)
241		printf("%s\n", gengetopt_args_info_description);
242	+	}
243
244	+	void
245	+	cmdline_parser_print_help (void)
246	+	{
247	+	int i = 0;
248	+	print_help_common();
249		while (gengetopt_args_info_help[i])
250		printf("%s\n", gengetopt_args_info_help[i++]);
251		}
#	Line 233 | Line 256 | cmdline_parser_init (struct gengetopt_args_info *args_
256		clear_given (args_info);
257		clear_args (args_info);
258		init_args_info (args_info);
236	–
237	–	args_info->inputs = NULL;
238	–	args_info->inputs_num = 0;
259		}
260
261	<	static void
262	<	cmdline_parser_release (struct gengetopt_args_info *args_info)
261	>	void
262	>	cmdline_parser_params_init(struct cmdline_parser_params *params)
263		{
264	<
265	<	unsigned int i;
266	<	if (args_info->input_arg)
267	<	{
268	<	free (args_info->input_arg); /* free previous argument */
269	<	args_info->input_arg = 0;
264	>	if (params)
265	>	{
266	>	params->override = 0;
267	>	params->initialize = 1;
268	>	params->check_required = 1;
269	>	params->check_ambiguity = 0;
270	>	params->print_errors = 1;
271		}
272	<	if (args_info->input_orig)
272	>	}
273	>
274	>	struct cmdline_parser_params *
275	>	cmdline_parser_params_create(void)
276	>	{
277	>	struct cmdline_parser_params *params =
278	>	(struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params));
279	>	cmdline_parser_params_init(params);
280	>	return params;
281	>	}
282	>
283	>	static void
284	>	free_string_field (char **s)
285	>	{
286	>	if (*s)
287		{
288	<	free (args_info->input_orig); /* free previous argument */
289	<	args_info->input_orig = 0;
288	>	free (*s);
289	>	*s = 0;
290		}
291	<	if (args_info->output_arg)
292	<	{
293	<	free (args_info->output_arg); /* free previous argument */
294	<	args_info->output_arg = 0;
295	<	}
296	<	if (args_info->output_orig)
297	<	{
298	<	free (args_info->output_orig); /* free previous argument */
299	<	args_info->output_orig = 0;
300	<	}
301	<	if (args_info->step_orig)
302	<	{
303	<	free (args_info->step_orig); /* free previous argument */
304	<	args_info->step_orig = 0;
305	<	}
306	<	if (args_info->nbins_orig)
307	<	{
308	<	free (args_info->nbins_orig); /* free previous argument */
309	<	args_info->nbins_orig = 0;
310	<	}
311	<	if (args_info->nbins_x_orig)
312	<	{
313	<	free (args_info->nbins_x_orig); /* free previous argument */
314	<	args_info->nbins_x_orig = 0;
315	<	}
316	<	if (args_info->nbins_y_orig)
317	<	{
318	<	free (args_info->nbins_y_orig); /* free previous argument */
319	<	args_info->nbins_y_orig = 0;
320	<	}
321	<	if (args_info->nanglebins_orig)
322	<	{
323	<	free (args_info->nanglebins_orig); /* free previous argument */
324	<	args_info->nanglebins_orig = 0;
290	<	}
291	<	if (args_info->length_orig)
292	<	{
293	<	free (args_info->length_orig); /* free previous argument */
294	<	args_info->length_orig = 0;
295	<	}
296	<	if (args_info->rcut_orig)
297	<	{
298	<	free (args_info->rcut_orig); /* free previous argument */
299	<	args_info->rcut_orig = 0;
300	<	}
301	<	if (args_info->zoffset_orig)
302	<	{
303	<	free (args_info->zoffset_orig); /* free previous argument */
304	<	args_info->zoffset_orig = 0;
305	<	}
306	<	if (args_info->sele1_arg)
307	<	{
308	<	free (args_info->sele1_arg); /* free previous argument */
309	<	args_info->sele1_arg = 0;
310	<	}
311	<	if (args_info->sele1_orig)
312	<	{
313	<	free (args_info->sele1_orig); /* free previous argument */
314	<	args_info->sele1_orig = 0;
315	<	}
316	<	if (args_info->sele2_arg)
317	<	{
318	<	free (args_info->sele2_arg); /* free previous argument */
319	<	args_info->sele2_arg = 0;
320	<	}
321	<	if (args_info->sele2_orig)
322	<	{
323	<	free (args_info->sele2_orig); /* free previous argument */
324	<	args_info->sele2_orig = 0;
325	<	}
326	<	if (args_info->sele3_arg)
327	<	{
328	<	free (args_info->sele3_arg); /* free previous argument */
329	<	args_info->sele3_arg = 0;
330	<	}
331	<	if (args_info->sele3_orig)
332	<	{
333	<	free (args_info->sele3_orig); /* free previous argument */
334	<	args_info->sele3_orig = 0;
335	<	}
336	<	if (args_info->refsele_arg)
337	<	{
338	<	free (args_info->refsele_arg); /* free previous argument */
339	<	args_info->refsele_arg = 0;
340	<	}
341	<	if (args_info->refsele_orig)
342	<	{
343	<	free (args_info->refsele_orig); /* free previous argument */
344	<	args_info->refsele_orig = 0;
345	<	}
346	<	if (args_info->molname_arg)
347	<	{
348	<	free (args_info->molname_arg); /* free previous argument */
349	<	args_info->molname_arg = 0;
350	<	}
351	<	if (args_info->molname_orig)
352	<	{
353	<	free (args_info->molname_orig); /* free previous argument */
354	<	args_info->molname_orig = 0;
355	<	}
356	<	if (args_info->begin_orig)
357	<	{
358	<	free (args_info->begin_orig); /* free previous argument */
359	<	args_info->begin_orig = 0;
360	<	}
361	<	if (args_info->end_orig)
362	<	{
363	<	free (args_info->end_orig); /* free previous argument */
364	<	args_info->end_orig = 0;
365	<	}
366	<	if (args_info->radius_orig)
367	<	{
368	<	free (args_info->radius_orig); /* free previous argument */
369	<	args_info->radius_orig = 0;
370	<	}
291	>	}
292	>
293	>
294	>	static void
295	>	cmdline_parser_release (struct gengetopt_args_info *args_info)
296	>	{
297	>
298	>	free_string_field (&(args_info->input_arg));
299	>	free_string_field (&(args_info->input_orig));
300	>	free_string_field (&(args_info->output_arg));
301	>	free_string_field (&(args_info->output_orig));
302	>	free_string_field (&(args_info->step_orig));
303	>	free_string_field (&(args_info->nbins_orig));
304	>	free_string_field (&(args_info->nbins_x_orig));
305	>	free_string_field (&(args_info->nbins_y_orig));
306	>	free_string_field (&(args_info->nanglebins_orig));
307	>	free_string_field (&(args_info->length_orig));
308	>	free_string_field (&(args_info->rcut_orig));
309	>	free_string_field (&(args_info->zoffset_orig));
310	>	free_string_field (&(args_info->sele1_arg));
311	>	free_string_field (&(args_info->sele1_orig));
312	>	free_string_field (&(args_info->sele2_arg));
313	>	free_string_field (&(args_info->sele2_orig));
314	>	free_string_field (&(args_info->sele3_arg));
315	>	free_string_field (&(args_info->sele3_orig));
316	>	free_string_field (&(args_info->refsele_arg));
317	>	free_string_field (&(args_info->refsele_orig));
318	>	free_string_field (&(args_info->comsele_arg));
319	>	free_string_field (&(args_info->comsele_orig));
320	>	free_string_field (&(args_info->molname_arg));
321	>	free_string_field (&(args_info->molname_orig));
322	>	free_string_field (&(args_info->begin_orig));
323	>	free_string_field (&(args_info->end_orig));
324	>	free_string_field (&(args_info->radius_orig));
325
372	–	for (i = 0; i < args_info->inputs_num; ++i)
373	–	free (args_info->inputs [i]);
326
327	<	if (args_info->inputs_num)
376	<	free (args_info->inputs);
377	<
327	>
328		clear_given (args_info);
329		}
330
331	+
332	+	static void
333	+	write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[])
334	+	{
335	+	if (arg) {
336	+	fprintf(outfile, "%s=\"%s\"\n", opt, arg);
337	+	} else {
338	+	fprintf(outfile, "%s\n", opt);
339	+	}
340	+	}
341	+
342	+
343		int
344	+	cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
345	+	{
346	+	int i = 0;
347	+
348	+	if (!outfile)
349	+	{
350	+	fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE);
351	+	return EXIT_FAILURE;
352	+	}
353	+
354	+	if (args_info->help_given)
355	+	write_into_file(outfile, "help", 0, 0 );
356	+	if (args_info->version_given)
357	+	write_into_file(outfile, "version", 0, 0 );
358	+	if (args_info->input_given)
359	+	write_into_file(outfile, "input", args_info->input_orig, 0);
360	+	if (args_info->output_given)
361	+	write_into_file(outfile, "output", args_info->output_orig, 0);
362	+	if (args_info->step_given)
363	+	write_into_file(outfile, "step", args_info->step_orig, 0);
364	+	if (args_info->nbins_given)
365	+	write_into_file(outfile, "nbins", args_info->nbins_orig, 0);
366	+	if (args_info->nbins_x_given)
367	+	write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0);
368	+	if (args_info->nbins_y_given)
369	+	write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0);
370	+	if (args_info->nanglebins_given)
371	+	write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
372	+	if (args_info->length_given)
373	+	write_into_file(outfile, "length", args_info->length_orig, 0);
374	+	if (args_info->rcut_given)
375	+	write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
376	+	if (args_info->zoffset_given)
377	+	write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
378	+	if (args_info->sele1_given)
379	+	write_into_file(outfile, "sele1", args_info->sele1_orig, 0);
380	+	if (args_info->sele2_given)
381	+	write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
382	+	if (args_info->sele3_given)
383	+	write_into_file(outfile, "sele3", args_info->sele3_orig, 0);
384	+	if (args_info->refsele_given)
385	+	write_into_file(outfile, "refsele", args_info->refsele_orig, 0);
386	+	if (args_info->comsele_given)
387	+	write_into_file(outfile, "comsele", args_info->comsele_orig, 0);
388	+	if (args_info->molname_given)
389	+	write_into_file(outfile, "molname", args_info->molname_orig, 0);
390	+	if (args_info->begin_given)
391	+	write_into_file(outfile, "begin", args_info->begin_orig, 0);
392	+	if (args_info->end_given)
393	+	write_into_file(outfile, "end", args_info->end_orig, 0);
394	+	if (args_info->radius_given)
395	+	write_into_file(outfile, "radius", args_info->radius_orig, 0);
396	+	if (args_info->bo_given)
397	+	write_into_file(outfile, "bo", 0, 0 );
398	+	if (args_info->bor_given)
399	+	write_into_file(outfile, "bor", 0, 0 );
400	+	if (args_info->bad_given)
401	+	write_into_file(outfile, "bad", 0, 0 );
402	+	if (args_info->gofr_given)
403	+	write_into_file(outfile, "gofr", 0, 0 );
404	+	if (args_info->gofz_given)
405	+	write_into_file(outfile, "gofz", 0, 0 );
406	+	if (args_info->r_theta_given)
407	+	write_into_file(outfile, "r_theta", 0, 0 );
408	+	if (args_info->r_omega_given)
409	+	write_into_file(outfile, "r_omega", 0, 0 );
410	+	if (args_info->theta_omega_given)
411	+	write_into_file(outfile, "theta_omega", 0, 0 );
412	+	if (args_info->gxyz_given)
413	+	write_into_file(outfile, "gxyz", 0, 0 );
414	+	if (args_info->p2_given)
415	+	write_into_file(outfile, "p2", 0, 0 );
416	+	if (args_info->rp2_given)
417	+	write_into_file(outfile, "rp2", 0, 0 );
418	+	if (args_info->scd_given)
419	+	write_into_file(outfile, "scd", 0, 0 );
420	+	if (args_info->density_given)
421	+	write_into_file(outfile, "density", 0, 0 );
422	+	if (args_info->slab_density_given)
423	+	write_into_file(outfile, "slab_density", 0, 0 );
424	+	if (args_info->hxy_given)
425	+	write_into_file(outfile, "hxy", 0, 0 );
426	+	if (args_info->rho_r_given)
427	+	write_into_file(outfile, "rho_r", 0, 0 );
428	+	if (args_info->hullvol_given)
429	+	write_into_file(outfile, "hullvol", 0, 0 );
430	+
431	+
432	+	i = EXIT_SUCCESS;
433	+	return i;
434	+	}
435	+
436	+	int
437		cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
438		{
439		FILE *outfile;
#	Line 392 | Line 447 | cmdline_parser_file_save(const char *filename, struct
447		return EXIT_FAILURE;
448		}
449
450	<	if (args_info->help_given) {
396	<	fprintf(outfile, "%s\n", "help");
397	<	}
398	<	if (args_info->version_given) {
399	<	fprintf(outfile, "%s\n", "version");
400	<	}
401	<	if (args_info->input_given) {
402	<	if (args_info->input_orig) {
403	<	fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig);
404	<	} else {
405	<	fprintf(outfile, "%s\n", "input");
406	<	}
407	<	}
408	<	if (args_info->output_given) {
409	<	if (args_info->output_orig) {
410	<	fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
411	<	} else {
412	<	fprintf(outfile, "%s\n", "output");
413	<	}
414	<	}
415	<	if (args_info->step_given) {
416	<	if (args_info->step_orig) {
417	<	fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig);
418	<	} else {
419	<	fprintf(outfile, "%s\n", "step");
420	<	}
421	<	}
422	<	if (args_info->nbins_given) {
423	<	if (args_info->nbins_orig) {
424	<	fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig);
425	<	} else {
426	<	fprintf(outfile, "%s\n", "nbins");
427	<	}
428	<	}
429	<	if (args_info->nbins_x_given) {
430	<	if (args_info->nbins_x_orig) {
431	<	fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig);
432	<	} else {
433	<	fprintf(outfile, "%s\n", "nbins_x");
434	<	}
435	<	}
436	<	if (args_info->nbins_y_given) {
437	<	if (args_info->nbins_y_orig) {
438	<	fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig);
439	<	} else {
440	<	fprintf(outfile, "%s\n", "nbins_y");
441	<	}
442	<	}
443	<	if (args_info->nanglebins_given) {
444	<	if (args_info->nanglebins_orig) {
445	<	fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig);
446	<	} else {
447	<	fprintf(outfile, "%s\n", "nanglebins");
448	<	}
449	<	}
450	<	if (args_info->length_given) {
451	<	if (args_info->length_orig) {
452	<	fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig);
453	<	} else {
454	<	fprintf(outfile, "%s\n", "length");
455	<	}
456	<	}
457	<	if (args_info->rcut_given) {
458	<	if (args_info->rcut_orig) {
459	<	fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig);
460	<	} else {
461	<	fprintf(outfile, "%s\n", "rcut");
462	<	}
463	<	}
464	<	if (args_info->zoffset_given) {
465	<	if (args_info->zoffset_orig) {
466	<	fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig);
467	<	} else {
468	<	fprintf(outfile, "%s\n", "zoffset");
469	<	}
470	<	}
471	<	if (args_info->sele1_given) {
472	<	if (args_info->sele1_orig) {
473	<	fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig);
474	<	} else {
475	<	fprintf(outfile, "%s\n", "sele1");
476	<	}
477	<	}
478	<	if (args_info->sele2_given) {
479	<	if (args_info->sele2_orig) {
480	<	fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig);
481	<	} else {
482	<	fprintf(outfile, "%s\n", "sele2");
483	<	}
484	<	}
485	<	if (args_info->sele3_given) {
486	<	if (args_info->sele3_orig) {
487	<	fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig);
488	<	} else {
489	<	fprintf(outfile, "%s\n", "sele3");
490	<	}
491	<	}
492	<	if (args_info->refsele_given) {
493	<	if (args_info->refsele_orig) {
494	<	fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig);
495	<	} else {
496	<	fprintf(outfile, "%s\n", "refsele");
497	<	}
498	<	}
499	<	if (args_info->molname_given) {
500	<	if (args_info->molname_orig) {
501	<	fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig);
502	<	} else {
503	<	fprintf(outfile, "%s\n", "molname");
504	<	}
505	<	}
506	<	if (args_info->begin_given) {
507	<	if (args_info->begin_orig) {
508	<	fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig);
509	<	} else {
510	<	fprintf(outfile, "%s\n", "begin");
511	<	}
512	<	}
513	<	if (args_info->end_given) {
514	<	if (args_info->end_orig) {
515	<	fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig);
516	<	} else {
517	<	fprintf(outfile, "%s\n", "end");
518	<	}
519	<	}
520	<	if (args_info->radius_given) {
521	<	if (args_info->radius_orig) {
522	<	fprintf(outfile, "%s=\"%s\"\n", "radius", args_info->radius_orig);
523	<	} else {
524	<	fprintf(outfile, "%s\n", "radius");
525	<	}
526	<	}
527	<	if (args_info->bo_given) {
528	<	fprintf(outfile, "%s\n", "bo");
529	<	}
530	<	if (args_info->bor_given) {
531	<	fprintf(outfile, "%s\n", "bor");
532	<	}
533	<	if (args_info->bad_given) {
534	<	fprintf(outfile, "%s\n", "bad");
535	<	}
536	<	if (args_info->gofr_given) {
537	<	fprintf(outfile, "%s\n", "gofr");
538	<	}
539	<	if (args_info->r_theta_given) {
540	<	fprintf(outfile, "%s\n", "r_theta");
541	<	}
542	<	if (args_info->r_omega_given) {
543	<	fprintf(outfile, "%s\n", "r_omega");
544	<	}
545	<	if (args_info->theta_omega_given) {
546	<	fprintf(outfile, "%s\n", "theta_omega");
547	<	}
548	<	if (args_info->gxyz_given) {
549	<	fprintf(outfile, "%s\n", "gxyz");
550	<	}
551	<	if (args_info->p2_given) {
552	<	fprintf(outfile, "%s\n", "p2");
553	<	}
554	<	if (args_info->rp2_given) {
555	<	fprintf(outfile, "%s\n", "rp2");
556	<	}
557	<	if (args_info->scd_given) {
558	<	fprintf(outfile, "%s\n", "scd");
559	<	}
560	<	if (args_info->density_given) {
561	<	fprintf(outfile, "%s\n", "density");
562	<	}
563	<	if (args_info->slab_density_given) {
564	<	fprintf(outfile, "%s\n", "slab_density");
565	<	}
566	<	if (args_info->hxy_given) {
567	<	fprintf(outfile, "%s\n", "hxy");
568	<	}
569	<	if (args_info->rho_r_given) {
570	<	fprintf(outfile, "%s\n", "rho_r");
571	<	}
572	<	if (args_info->hullvol_given) {
573	<	fprintf(outfile, "%s\n", "hullvol");
574	<	}
575	<
450	>	i = cmdline_parser_dump(outfile, args_info);
451		fclose (outfile);
452
578	–	i = EXIT_SUCCESS;
453		return i;
454		}
455
#	Line 585 | Line 459 | cmdline_parser_free (struct gengetopt_args_info *args_
459		cmdline_parser_release (args_info);
460		}
461
462	<
589	<	/* gengetopt_strdup() */
590	<	/* strdup.c replacement of strdup, which is not standard */
462	>	/** @brief replacement of strdup, which is not standard */
463		char *
464		gengetopt_strdup (const char *s)
465		{
#	Line 603 | Line 475 | static void
475		}
476
477		static void
606	–	reset_group_staticProps(struct gengetopt_args_info *args_info);
607	–
608	–	static void
478		reset_group_staticProps(struct gengetopt_args_info *args_info)
479		{
480		if (! args_info->staticProps_group_counter)
#	Line 615 | Line 484 | reset_group_staticProps(struct gengetopt_args_info *ar
484		args_info->bor_given = 0 ;
485		args_info->bad_given = 0 ;
486		args_info->gofr_given = 0 ;
487	+	args_info->gofz_given = 0 ;
488		args_info->r_theta_given = 0 ;
489		args_info->r_omega_given = 0 ;
490		args_info->theta_omega_given = 0 ;
#	Line 638 | Line 508 | int
508		}
509
510		int
511	+	cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info,
512	+	struct cmdline_parser_params *params)
513	+	{
514	+	int result;
515	+	result = cmdline_parser_internal (argc, argv, args_info, params, NULL);
516	+
517	+	if (result == EXIT_FAILURE)
518	+	{
519	+	cmdline_parser_free (args_info);
520	+	exit (EXIT_FAILURE);
521	+	}
522	+
523	+	return result;
524	+	}
525	+
526	+	int
527		cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
528		{
529		int result;
530	+	struct cmdline_parser_params params;
531	+
532	+	params.override = override;
533	+	params.initialize = initialize;
534	+	params.check_required = check_required;
535	+	params.check_ambiguity = 0;
536	+	params.print_errors = 1;
537
538	<	result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
538	>	result = cmdline_parser_internal (argc, argv, args_info, &params, NULL);
539
540		if (result == EXIT_FAILURE)
541		{
#	Line 694 | Line 587 | cmdline_parser_required2 (struct gengetopt_args_info *
587		return error;
588		}
589
590	+
591	+	static char *package_name = 0;
592	+
593	+	/**
594	+	* @brief updates an option
595	+	* @param field the generic pointer to the field to update
596	+	* @param orig_field the pointer to the orig field
597	+	* @param field_given the pointer to the number of occurrence of this option
598	+	* @param prev_given the pointer to the number of occurrence already seen
599	+	* @param value the argument for this option (if null no arg was specified)
600	+	* @param possible_values the possible values for this option (if specified)
601	+	* @param default_value the default value (in case the option only accepts fixed values)
602	+	* @param arg_type the type of this option
603	+	* @param check_ambiguity @see cmdline_parser_params.check_ambiguity
604	+	* @param override @see cmdline_parser_params.override
605	+	* @param no_free whether to free a possible previous value
606	+	* @param multiple_option whether this is a multiple option
607	+	* @param long_opt the corresponding long option
608	+	* @param short_opt the corresponding short option (or '-' if none)
609	+	* @param additional_error possible further error specification
610	+	*/
611	+	static
612	+	int update_arg(void *field, char **orig_field,
613	+	unsigned int *field_given, unsigned int *prev_given,
614	+	char *value, char *possible_values[], const char *default_value,
615	+	cmdline_parser_arg_type arg_type,
616	+	int check_ambiguity, int override,
617	+	int no_free, int multiple_option,
618	+	const char *long_opt, char short_opt,
619	+	const char *additional_error)
620	+	{
621	+	char *stop_char = 0;
622	+	const char *val = value;
623	+	int found;
624	+	char **string_field;
625	+
626	+	stop_char = 0;
627	+	found = 0;
628	+
629	+	if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given)))
630	+	{
631	+	if (short_opt != '-')
632	+	fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n",
633	+	package_name, long_opt, short_opt,
634	+	(additional_error ? additional_error : ""));
635	+	else
636	+	fprintf (stderr, "%s: `--%s' option given more than once%s\n",
637	+	package_name, long_opt,
638	+	(additional_error ? additional_error : ""));
639	+	return 1; /* failure */
640	+	}
641	+
642	+
643	+	if (field_given && *field_given && ! override)
644	+	return 0;
645	+	if (prev_given)
646	+	(*prev_given)++;
647	+	if (field_given)
648	+	(*field_given)++;
649	+	if (possible_values)
650	+	val = possible_values[found];
651	+
652	+	switch(arg_type) {
653	+	case ARG_INT:
654	+	if (val) *((int *)field) = strtol (val, &stop_char, 0);
655	+	break;
656	+	case ARG_DOUBLE:
657	+	if (val) *((double *)field) = strtod (val, &stop_char);
658	+	break;
659	+	case ARG_STRING:
660	+	if (val) {
661	+	string_field = (char **)field;
662	+	if (!no_free && *string_field)
663	+	free (*string_field); /* free previous string */
664	+	*string_field = gengetopt_strdup (val);
665	+	}
666	+	break;
667	+	default:
668	+	break;
669	+	};
670	+
671	+	/* check numeric conversion */
672	+	switch(arg_type) {
673	+	case ARG_INT:
674	+	case ARG_DOUBLE:
675	+	if (val && !(stop_char && *stop_char == '\0')) {
676	+	fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val);
677	+	return 1; /* failure */
678	+	}
679	+	break;
680	+	default:
681	+	;
682	+	};
683	+
684	+	/* store the original value */
685	+	switch(arg_type) {
686	+	case ARG_NO:
687	+	break;
688	+	default:
689	+	if (value && orig_field) {
690	+	if (no_free) {
691	+	*orig_field = value;
692	+	} else {
693	+	if (*orig_field)
694	+	free (*orig_field); /* free previous string */
695	+	*orig_field = gengetopt_strdup (value);
696	+	}
697	+	}
698	+	};
699	+
700	+	return 0; /* OK */
701	+	}
702	+
703	+
704		int
705	<	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)
705	>	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
706	>	struct cmdline_parser_params *params, const char *additional_error)
707		{
708		int c;        /* Character of the parsed option.  */
709
710		int error = 0;
711		struct gengetopt_args_info local_args_info;
712	+
713	+	int override;
714	+	int initialize;
715	+	int check_required;
716	+	int check_ambiguity;
717	+
718	+	package_name = argv[0];
719	+
720	+	override = params->override;
721	+	initialize = params->initialize;
722	+	check_required = params->check_required;
723	+	check_ambiguity = params->check_ambiguity;
724
725		if (initialize)
726		cmdline_parser_init (args_info);
#	Line 709 | Line 729 | cmdline_parser_internal (int argc, char * const *argv,
729
730		optarg = 0;
731		optind = 0;
732	<	opterr = 1;
732	>	opterr = params->print_errors;
733		optopt = '?';
734
735		while (1)
736		{
737		int option_index = 0;
718	–	char *stop_char;
738
739		static struct option long_options[] = {
740		{ "help",       0, NULL, 'h' },
#	Line 734 | Line 753 | cmdline_parser_internal (int argc, char * const *argv,
753		{ "sele2",      1, NULL, 0 },
754		{ "sele3",      1, NULL, 0 },
755		{ "refsele",    1, NULL, 0 },
756	+	{ "comsele",    1, NULL, 0 },
757		{ "molname",    1, NULL, 0 },
758		{ "begin",      1, NULL, 0 },
759		{ "end",        1, NULL, 0 },
#	Line 742 | Line 762 | cmdline_parser_internal (int argc, char * const *argv,
762		{ "bor",        0, NULL, 0 },
763		{ "bad",        0, NULL, 0 },
764		{ "gofr",       0, NULL, 'g' },
765	+	{ "gofz",       0, NULL, 0 },
766		{ "r_theta",    0, NULL, 0 },
767		{ "r_omega",    0, NULL, 0 },
768		{ "theta_omega",        0, NULL, 0 },
#	Line 757 | Line 778 | cmdline_parser_internal (int argc, char * const *argv,
778		{ NULL, 0, NULL, 0 }
779		};
780
760	–	stop_char = 0;
781		c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index);
782
783		if (c == -1) break;       /* Exit from `while (1)' loop.  */
#	Line 775 | Line 795 | cmdline_parser_internal (int argc, char * const *argv,
795		exit (EXIT_SUCCESS);
796
797		case 'i':       /* input dump file.  */
798	<	if (local_args_info.input_given)
799	<	{
800	<	fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
801	<	goto failure;
802	<	}
803	<	if (args_info->input_given && ! override)
804	<	continue;
805	<	local_args_info.input_given = 1;
806	<	args_info->input_given = 1;
807	<	if (args_info->input_arg)
788	<	free (args_info->input_arg); /* free previous string */
789	<	args_info->input_arg = gengetopt_strdup (optarg);
790	<	if (args_info->input_orig)
791	<	free (args_info->input_orig); /* free previous string */
792	<	args_info->input_orig = gengetopt_strdup (optarg);
798	>
799	>
800	>	if (update_arg( (void *)&(args_info->input_arg),
801	>	&(args_info->input_orig), &(args_info->input_given),
802	>	&(local_args_info.input_given), optarg, 0, 0, ARG_STRING,
803	>	check_ambiguity, override, 0, 0,
804	>	"input", 'i',
805	>	additional_error))
806	>	goto failure;
807	>
808		break;
794	–
809		case 'o':       /* output file name.  */
810	<	if (local_args_info.output_given)
811	<	{
812	<	fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
813	<	goto failure;
814	<	}
815	<	if (args_info->output_given && ! override)
816	<	continue;
817	<	local_args_info.output_given = 1;
818	<	args_info->output_given = 1;
819	<	if (args_info->output_arg)
806	<	free (args_info->output_arg); /* free previous string */
807	<	args_info->output_arg = gengetopt_strdup (optarg);
808	<	if (args_info->output_orig)
809	<	free (args_info->output_orig); /* free previous string */
810	<	args_info->output_orig = gengetopt_strdup (optarg);
810	>
811	>
812	>	if (update_arg( (void *)&(args_info->output_arg),
813	>	&(args_info->output_orig), &(args_info->output_given),
814	>	&(local_args_info.output_given), optarg, 0, 0, ARG_STRING,
815	>	check_ambiguity, override, 0, 0,
816	>	"output", 'o',
817	>	additional_error))
818	>	goto failure;
819	>
820		break;
812	–
821		case 'n':       /* process every n frame.  */
822	<	if (local_args_info.step_given)
823	<	{
824	<	fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
825	<	goto failure;
826	<	}
827	<	if (args_info->step_given && ! override)
828	<	continue;
829	<	local_args_info.step_given = 1;
822	<	args_info->step_given = 1;
823	<	args_info->step_arg = strtol (optarg, &stop_char, 0);
824	<	if (!(stop_char && *stop_char == '\0')) {
825	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
822	>
823	>
824	>	if (update_arg( (void *)&(args_info->step_arg),
825	>	&(args_info->step_orig), &(args_info->step_given),
826	>	&(local_args_info.step_given), optarg, 0, "1", ARG_INT,
827	>	check_ambiguity, override, 0, 0,
828	>	"step", 'n',
829	>	additional_error))
830		goto failure;
831	<	}
832	<	if (args_info->step_orig)
829	<	free (args_info->step_orig); /* free previous string */
830	<	args_info->step_orig = gengetopt_strdup (optarg);
831	<	break;
832	<
831	>
832	>	break;
833		case 'b':       /* number of bins (general purpose).  */
834	<	if (local_args_info.nbins_given)
835	<	{
836	<	fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
837	<	goto failure;
838	<	}
839	<	if (args_info->nbins_given && ! override)
840	<	continue;
841	<	local_args_info.nbins_given = 1;
842	<	args_info->nbins_given = 1;
843	<	args_info->nbins_arg = strtol (optarg, &stop_char, 0);
844	<	if (!(stop_char && *stop_char == '\0')) {
845	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
834	>
835	>
836	>	if (update_arg( (void *)&(args_info->nbins_arg),
837	>	&(args_info->nbins_orig), &(args_info->nbins_given),
838	>	&(local_args_info.nbins_given), optarg, 0, "100", ARG_INT,
839	>	check_ambiguity, override, 0, 0,
840	>	"nbins", 'b',
841	>	additional_error))
842		goto failure;
843	<	}
848	<	if (args_info->nbins_orig)
849	<	free (args_info->nbins_orig); /* free previous string */
850	<	args_info->nbins_orig = gengetopt_strdup (optarg);
843	>
844		break;
852	–
845		case 'x':       /* number of bins in x axis.  */
846	<	if (local_args_info.nbins_x_given)
847	<	{
848	<	fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
849	<	goto failure;
850	<	}
851	<	if (args_info->nbins_x_given && ! override)
852	<	continue;
853	<	local_args_info.nbins_x_given = 1;
862	<	args_info->nbins_x_given = 1;
863	<	args_info->nbins_x_arg = strtol (optarg, &stop_char, 0);
864	<	if (!(stop_char && *stop_char == '\0')) {
865	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
846	>
847	>
848	>	if (update_arg( (void *)&(args_info->nbins_x_arg),
849	>	&(args_info->nbins_x_orig), &(args_info->nbins_x_given),
850	>	&(local_args_info.nbins_x_given), optarg, 0, "100", ARG_INT,
851	>	check_ambiguity, override, 0, 0,
852	>	"nbins_x", 'x',
853	>	additional_error))
854		goto failure;
855	<	}
868	<	if (args_info->nbins_x_orig)
869	<	free (args_info->nbins_x_orig); /* free previous string */
870	<	args_info->nbins_x_orig = gengetopt_strdup (optarg);
855	>
856		break;
872	–
857		case 'y':       /* number of bins in y axis.  */
858	<	if (local_args_info.nbins_y_given)
859	<	{
860	<	fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
861	<	goto failure;
862	<	}
863	<	if (args_info->nbins_y_given && ! override)
864	<	continue;
865	<	local_args_info.nbins_y_given = 1;
882	<	args_info->nbins_y_given = 1;
883	<	args_info->nbins_y_arg = strtol (optarg, &stop_char, 0);
884	<	if (!(stop_char && *stop_char == '\0')) {
885	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
858	>
859	>
860	>	if (update_arg( (void *)&(args_info->nbins_y_arg),
861	>	&(args_info->nbins_y_orig), &(args_info->nbins_y_given),
862	>	&(local_args_info.nbins_y_given), optarg, 0, "100", ARG_INT,
863	>	check_ambiguity, override, 0, 0,
864	>	"nbins_y", 'y',
865	>	additional_error))
866		goto failure;
867	<	}
888	<	if (args_info->nbins_y_orig)
889	<	free (args_info->nbins_y_orig); /* free previous string */
890	<	args_info->nbins_y_orig = gengetopt_strdup (optarg);
867	>
868		break;
892	–
869		case 'a':       /* number of bins for cos(angle).  */
870	<	if (local_args_info.nanglebins_given)
871	<	{
872	<	fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
873	<	goto failure;
874	<	}
875	<	if (args_info->nanglebins_given && ! override)
876	<	continue;
877	<	local_args_info.nanglebins_given = 1;
902	<	args_info->nanglebins_given = 1;
903	<	args_info->nanglebins_arg = strtol (optarg, &stop_char, 0);
904	<	if (!(stop_char && *stop_char == '\0')) {
905	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
870	>
871	>
872	>	if (update_arg( (void *)&(args_info->nanglebins_arg),
873	>	&(args_info->nanglebins_orig), &(args_info->nanglebins_given),
874	>	&(local_args_info.nanglebins_given), optarg, 0, "50", ARG_INT,
875	>	check_ambiguity, override, 0, 0,
876	>	"nanglebins", 'a',
877	>	additional_error))
878		goto failure;
879	<	}
908	<	if (args_info->nanglebins_orig)
909	<	free (args_info->nanglebins_orig); /* free previous string */
910	<	args_info->nanglebins_orig = gengetopt_strdup (optarg);
879	>
880		break;
912	–
881		case 'c':       /* cutoff radius (rcut).  */
882	<	if (local_args_info.rcut_given)
883	<	{
884	<	fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
885	<	goto failure;
886	<	}
887	<	if (args_info->rcut_given && ! override)
888	<	continue;
889	<	local_args_info.rcut_given = 1;
922	<	args_info->rcut_given = 1;
923	<	args_info->rcut_arg = strtod (optarg, &stop_char);
924	<	if (!(stop_char && *stop_char == '\0')) {
925	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
882	>
883	>
884	>	if (update_arg( (void *)&(args_info->rcut_arg),
885	>	&(args_info->rcut_orig), &(args_info->rcut_given),
886	>	&(local_args_info.rcut_given), optarg, 0, 0, ARG_DOUBLE,
887	>	check_ambiguity, override, 0, 0,
888	>	"rcut", 'c',
889	>	additional_error))
890		goto failure;
891	<	}
928	<	if (args_info->rcut_orig)
929	<	free (args_info->rcut_orig); /* free previous string */
930	<	args_info->rcut_orig = gengetopt_strdup (optarg);
891	>
892		break;
932	–
893		case 'z':       /* Where to set the zero for the slab_density calculation.  */
894	<	if (local_args_info.zoffset_given)
895	<	{
896	<	fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
897	<	goto failure;
898	<	}
899	<	if (args_info->zoffset_given && ! override)
900	<	continue;
901	<	local_args_info.zoffset_given = 1;
942	<	args_info->zoffset_given = 1;
943	<	args_info->zoffset_arg = strtod (optarg, &stop_char);
944	<	if (!(stop_char && *stop_char == '\0')) {
945	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
894	>
895	>
896	>	if (update_arg( (void *)&(args_info->zoffset_arg),
897	>	&(args_info->zoffset_orig), &(args_info->zoffset_given),
898	>	&(local_args_info.zoffset_given), optarg, 0, "0", ARG_DOUBLE,
899	>	check_ambiguity, override, 0, 0,
900	>	"zoffset", 'z',
901	>	additional_error))
902		goto failure;
903	<	}
948	<	if (args_info->zoffset_orig)
949	<	free (args_info->zoffset_orig); /* free previous string */
950	<	args_info->zoffset_orig = gengetopt_strdup (optarg);
903	>
904		break;
952	–
905		case 'g':       /* g(r).  */
906	<	if (local_args_info.gofr_given)
955	<	{
956	<	fprintf (stderr, "%s: `--gofr' (`-g') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
957	<	goto failure;
958	<	}
959	<	if (args_info->gofr_given && ! override)
960	<	continue;
961	<	local_args_info.gofr_given = 1;
962	<	args_info->gofr_given = 1;
906	>
907		if (args_info->staticProps_group_counter && override)
908		reset_group_staticProps (args_info);
909		args_info->staticProps_group_counter += 1;
910	+
911	+	if (update_arg( 0 ,
912	+	0 , &(args_info->gofr_given),
913	+	&(local_args_info.gofr_given), optarg, 0, 0, ARG_NO,
914	+	check_ambiguity, override, 0, 0,
915	+	"gofr", 'g',
916	+	additional_error))
917	+	goto failure;
918	+
919		break;
967	–
920		case 'p':       /* p2 order parameter (--sele1 and --sele2 must be specified).  */
921	<	if (local_args_info.p2_given)
970	<	{
971	<	fprintf (stderr, "%s: `--p2' (`-p') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
972	<	goto failure;
973	<	}
974	<	if (args_info->p2_given && ! override)
975	<	continue;
976	<	local_args_info.p2_given = 1;
977	<	args_info->p2_given = 1;
921	>
922		if (args_info->staticProps_group_counter && override)
923		reset_group_staticProps (args_info);
924		args_info->staticProps_group_counter += 1;
925	+
926	+	if (update_arg( 0 ,
927	+	0 , &(args_info->p2_given),
928	+	&(local_args_info.p2_given), optarg, 0, 0, ARG_NO,
929	+	check_ambiguity, override, 0, 0,
930	+	"p2", 'p',
931	+	additional_error))
932	+	goto failure;
933	+
934		break;
982	–
935		case 's':       /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
936	<	if (local_args_info.scd_given)
985	<	{
986	<	fprintf (stderr, "%s: `--scd' (`-s') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
987	<	goto failure;
988	<	}
989	<	if (args_info->scd_given && ! override)
990	<	continue;
991	<	local_args_info.scd_given = 1;
992	<	args_info->scd_given = 1;
936	>
937		if (args_info->staticProps_group_counter && override)
938		reset_group_staticProps (args_info);
939		args_info->staticProps_group_counter += 1;
940	+
941	+	if (update_arg( 0 ,
942	+	0 , &(args_info->scd_given),
943	+	&(local_args_info.scd_given), optarg, 0, 0, ARG_NO,
944	+	check_ambiguity, override, 0, 0,
945	+	"scd", 's',
946	+	additional_error))
947	+	goto failure;
948	+
949		break;
997	–
950		case 'd':       /* density plot.  */
951	<	if (local_args_info.density_given)
1000	<	{
1001	<	fprintf (stderr, "%s: `--density' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1002	<	goto failure;
1003	<	}
1004	<	if (args_info->density_given && ! override)
1005	<	continue;
1006	<	local_args_info.density_given = 1;
1007	<	args_info->density_given = 1;
951	>
952		if (args_info->staticProps_group_counter && override)
953		reset_group_staticProps (args_info);
954		args_info->staticProps_group_counter += 1;
955	+
956	+	if (update_arg( 0 ,
957	+	0 , &(args_info->density_given),
958	+	&(local_args_info.density_given), optarg, 0, 0, ARG_NO,
959	+	check_ambiguity, override, 0, 0,
960	+	"density", 'd',
961	+	additional_error))
962	+	goto failure;
963	+
964		break;
965
1013	–
966		case 0: /* Long option with no short option */
967		/* maximum length (Defaults to 1/2 smallest length of first frame).  */
968		if (strcmp (long_options[option_index].name, "length") == 0)
969		{
970	<	if (local_args_info.length_given)
971	<	{
972	<	fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
973	<	goto failure;
974	<	}
975	<	if (args_info->length_given && ! override)
976	<	continue;
977	<	local_args_info.length_given = 1;
1026	<	args_info->length_given = 1;
1027	<	args_info->length_arg = strtod (optarg, &stop_char);
1028	<	if (!(stop_char && *stop_char == '\0')) {
1029	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
970	>
971	>
972	>	if (update_arg( (void *)&(args_info->length_arg),
973	>	&(args_info->length_orig), &(args_info->length_given),
974	>	&(local_args_info.length_given), optarg, 0, 0, ARG_DOUBLE,
975	>	check_ambiguity, override, 0, 0,
976	>	"length", '-',
977	>	additional_error))
978		goto failure;
979	<	}
1032	<	if (args_info->length_orig)
1033	<	free (args_info->length_orig); /* free previous string */
1034	<	args_info->length_orig = gengetopt_strdup (optarg);
979	>
980		}
981		/* select the first stuntdouble set.  */
982		else if (strcmp (long_options[option_index].name, "sele1") == 0)
983		{
984	<	if (local_args_info.sele1_given)
985	<	{
986	<	fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
987	<	goto failure;
988	<	}
989	<	if (args_info->sele1_given && ! override)
990	<	continue;
991	<	local_args_info.sele1_given = 1;
992	<	args_info->sele1_given = 1;
993	<	if (args_info->sele1_arg)
1049	<	free (args_info->sele1_arg); /* free previous string */
1050	<	args_info->sele1_arg = gengetopt_strdup (optarg);
1051	<	if (args_info->sele1_orig)
1052	<	free (args_info->sele1_orig); /* free previous string */
1053	<	args_info->sele1_orig = gengetopt_strdup (optarg);
984	>
985	>
986	>	if (update_arg( (void *)&(args_info->sele1_arg),
987	>	&(args_info->sele1_orig), &(args_info->sele1_given),
988	>	&(local_args_info.sele1_given), optarg, 0, 0, ARG_STRING,
989	>	check_ambiguity, override, 0, 0,
990	>	"sele1", '-',
991	>	additional_error))
992	>	goto failure;
993	>
994		}
995		/* select the second stuntdouble set.  */
996		else if (strcmp (long_options[option_index].name, "sele2") == 0)
997		{
998	<	if (local_args_info.sele2_given)
999	<	{
1000	<	fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1001	<	goto failure;
1002	<	}
1003	<	if (args_info->sele2_given && ! override)
1004	<	continue;
1005	<	local_args_info.sele2_given = 1;
1006	<	args_info->sele2_given = 1;
1007	<	if (args_info->sele2_arg)
1068	<	free (args_info->sele2_arg); /* free previous string */
1069	<	args_info->sele2_arg = gengetopt_strdup (optarg);
1070	<	if (args_info->sele2_orig)
1071	<	free (args_info->sele2_orig); /* free previous string */
1072	<	args_info->sele2_orig = gengetopt_strdup (optarg);
998	>
999	>
1000	>	if (update_arg( (void *)&(args_info->sele2_arg),
1001	>	&(args_info->sele2_orig), &(args_info->sele2_given),
1002	>	&(local_args_info.sele2_given), optarg, 0, 0, ARG_STRING,
1003	>	check_ambiguity, override, 0, 0,
1004	>	"sele2", '-',
1005	>	additional_error))
1006	>	goto failure;
1007	>
1008		}
1009		/* select the third stuntdouble set.  */
1010		else if (strcmp (long_options[option_index].name, "sele3") == 0)
1011		{
1012	<	if (local_args_info.sele3_given)
1013	<	{
1014	<	fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1015	<	goto failure;
1016	<	}
1017	<	if (args_info->sele3_given && ! override)
1018	<	continue;
1019	<	local_args_info.sele3_given = 1;
1020	<	args_info->sele3_given = 1;
1021	<	if (args_info->sele3_arg)
1087	<	free (args_info->sele3_arg); /* free previous string */
1088	<	args_info->sele3_arg = gengetopt_strdup (optarg);
1089	<	if (args_info->sele3_orig)
1090	<	free (args_info->sele3_orig); /* free previous string */
1091	<	args_info->sele3_orig = gengetopt_strdup (optarg);
1012	>
1013	>
1014	>	if (update_arg( (void *)&(args_info->sele3_arg),
1015	>	&(args_info->sele3_orig), &(args_info->sele3_given),
1016	>	&(local_args_info.sele3_given), optarg, 0, 0, ARG_STRING,
1017	>	check_ambiguity, override, 0, 0,
1018	>	"sele3", '-',
1019	>	additional_error))
1020	>	goto failure;
1021	>
1022		}
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)
1106	<	free (args_info->refsele_arg); /* free previous string */
1107	<	args_info->refsele_arg = gengetopt_strdup (optarg);
1108	<	if (args_info->refsele_orig)
1109	<	free (args_info->refsele_orig); /* free previous string */
1110	<	args_info->refsele_orig = gengetopt_strdup (optarg);
1026	>
1027	>
1028	>	if (update_arg( (void *)&(args_info->refsele_arg),
1029	>	&(args_info->refsele_orig), &(args_info->refsele_given),
1030	>	&(local_args_info.refsele_given), optarg, 0, 0, ARG_STRING,
1031	>	check_ambiguity, override, 0, 0,
1032	>	"refsele", '-',
1033	>	additional_error))
1034	>	goto failure;
1035	>
1036		}
1037	+	/* select stunt doubles for center-of-mass reference point.  */
1038	+	else if (strcmp (long_options[option_index].name, "comsele") == 0)
1039	+	{
1040	+
1041	+
1042	+	if (update_arg( (void *)&(args_info->comsele_arg),
1043	+	&(args_info->comsele_orig), &(args_info->comsele_given),
1044	+	&(local_args_info.comsele_given), optarg, 0, 0, ARG_STRING,
1045	+	check_ambiguity, override, 0, 0,
1046	+	"comsele", '-',
1047	+	additional_error))
1048	+	goto failure;
1049	+
1050	+	}
1051		/* molecule name.  */
1052		else if (strcmp (long_options[option_index].name, "molname") == 0)
1053		{
1054	<	if (local_args_info.molname_given)
1055	<	{
1056	<	fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1057	<	goto failure;
1058	<	}
1059	<	if (args_info->molname_given && ! override)
1060	<	continue;
1061	<	local_args_info.molname_given = 1;
1062	<	args_info->molname_given = 1;
1063	<	if (args_info->molname_arg)
1125	<	free (args_info->molname_arg); /* free previous string */
1126	<	args_info->molname_arg = gengetopt_strdup (optarg);
1127	<	if (args_info->molname_orig)
1128	<	free (args_info->molname_orig); /* free previous string */
1129	<	args_info->molname_orig = gengetopt_strdup (optarg);
1054	>
1055	>
1056	>	if (update_arg( (void *)&(args_info->molname_arg),
1057	>	&(args_info->molname_orig), &(args_info->molname_given),
1058	>	&(local_args_info.molname_given), optarg, 0, 0, ARG_STRING,
1059	>	check_ambiguity, override, 0, 0,
1060	>	"molname", '-',
1061	>	additional_error))
1062	>	goto failure;
1063	>
1064		}
1065		/* begin internal index.  */
1066		else if (strcmp (long_options[option_index].name, "begin") == 0)
1067		{
1068	<	if (local_args_info.begin_given)
1069	<	{
1070	<	fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1071	<	goto failure;
1072	<	}
1073	<	if (args_info->begin_given && ! override)
1074	<	continue;
1075	<	local_args_info.begin_given = 1;
1142	<	args_info->begin_given = 1;
1143	<	args_info->begin_arg = strtol (optarg, &stop_char, 0);
1144	<	if (!(stop_char && *stop_char == '\0')) {
1145	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1068	>
1069	>
1070	>	if (update_arg( (void *)&(args_info->begin_arg),
1071	>	&(args_info->begin_orig), &(args_info->begin_given),
1072	>	&(local_args_info.begin_given), optarg, 0, 0, ARG_INT,
1073	>	check_ambiguity, override, 0, 0,
1074	>	"begin", '-',
1075	>	additional_error))
1076		goto failure;
1077	<	}
1148	<	if (args_info->begin_orig)
1149	<	free (args_info->begin_orig); /* free previous string */
1150	<	args_info->begin_orig = gengetopt_strdup (optarg);
1077	>
1078		}
1079		/* end internal index.  */
1080		else if (strcmp (long_options[option_index].name, "end") == 0)
1081		{
1082	<	if (local_args_info.end_given)
1083	<	{
1084	<	fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1085	<	goto failure;
1086	<	}
1087	<	if (args_info->end_given && ! override)
1088	<	continue;
1089	<	local_args_info.end_given = 1;
1163	<	args_info->end_given = 1;
1164	<	args_info->end_arg = strtol (optarg, &stop_char, 0);
1165	<	if (!(stop_char && *stop_char == '\0')) {
1166	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1082	>
1083	>
1084	>	if (update_arg( (void *)&(args_info->end_arg),
1085	>	&(args_info->end_orig), &(args_info->end_given),
1086	>	&(local_args_info.end_given), optarg, 0, 0, ARG_INT,
1087	>	check_ambiguity, override, 0, 0,
1088	>	"end", '-',
1089	>	additional_error))
1090		goto failure;
1091	<	}
1169	<	if (args_info->end_orig)
1170	<	free (args_info->end_orig); /* free previous string */
1171	<	args_info->end_orig = gengetopt_strdup (optarg);
1091	>
1092		}
1093		/* nanoparticle radius.  */
1094		else if (strcmp (long_options[option_index].name, "radius") == 0)
1095		{
1096	<	if (local_args_info.radius_given)
1097	<	{
1098	<	fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1099	<	goto failure;
1100	<	}
1101	<	if (args_info->radius_given && ! override)
1102	<	continue;
1103	<	local_args_info.radius_given = 1;
1184	<	args_info->radius_given = 1;
1185	<	args_info->radius_arg = strtod (optarg, &stop_char);
1186	<	if (!(stop_char && *stop_char == '\0')) {
1187	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1096	>
1097	>
1098	>	if (update_arg( (void *)&(args_info->radius_arg),
1099	>	&(args_info->radius_orig), &(args_info->radius_given),
1100	>	&(local_args_info.radius_given), optarg, 0, 0, ARG_DOUBLE,
1101	>	check_ambiguity, override, 0, 0,
1102	>	"radius", '-',
1103	>	additional_error))
1104		goto failure;
1105	<	}
1190	<	if (args_info->radius_orig)
1191	<	free (args_info->radius_orig); /* free previous string */
1192	<	args_info->radius_orig = gengetopt_strdup (optarg);
1105	>
1106		}
1107		/* bond order parameter (--rcut must be specified).  */
1108		else if (strcmp (long_options[option_index].name, "bo") == 0)
1109		{
1110	<	if (local_args_info.bo_given)
1198	<	{
1199	<	fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1200	<	goto failure;
1201	<	}
1202	<	if (args_info->bo_given && ! override)
1203	<	continue;
1204	<	local_args_info.bo_given = 1;
1205	<	args_info->bo_given = 1;
1110	>
1111		if (args_info->staticProps_group_counter && override)
1112		reset_group_staticProps (args_info);
1113		args_info->staticProps_group_counter += 1;
1114	<	break;
1114	>
1115	>	if (update_arg( 0 ,
1116	>	0 , &(args_info->bo_given),
1117	>	&(local_args_info.bo_given), optarg, 0, 0, ARG_NO,
1118	>	check_ambiguity, override, 0, 0,
1119	>	"bo", '-',
1120	>	additional_error))
1121	>	goto failure;
1122	>
1123		}
1124		/* bond order parameter as a function of radius (--rcut must be specified).  */
1125		else if (strcmp (long_options[option_index].name, "bor") == 0)
1126		{
1127	<	if (local_args_info.bor_given)
1215	<	{
1216	<	fprintf (stderr, "%s: `--bor' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1217	<	goto failure;
1218	<	}
1219	<	if (args_info->bor_given && ! override)
1220	<	continue;
1221	<	local_args_info.bor_given = 1;
1222	<	args_info->bor_given = 1;
1127	>
1128		if (args_info->staticProps_group_counter && override)
1129		reset_group_staticProps (args_info);
1130		args_info->staticProps_group_counter += 1;
1131	<	break;
1131	>
1132	>	if (update_arg( 0 ,
1133	>	0 , &(args_info->bor_given),
1134	>	&(local_args_info.bor_given), optarg, 0, 0, ARG_NO,
1135	>	check_ambiguity, override, 0, 0,
1136	>	"bor", '-',
1137	>	additional_error))
1138	>	goto failure;
1139	>
1140		}
1141		/* N(theta) bond angle density within (--rcut must be specified).  */
1142		else if (strcmp (long_options[option_index].name, "bad") == 0)
1143		{
1144	<	if (local_args_info.bad_given)
1232	<	{
1233	<	fprintf (stderr, "%s: `--bad' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1234	<	goto failure;
1235	<	}
1236	<	if (args_info->bad_given && ! override)
1237	<	continue;
1238	<	local_args_info.bad_given = 1;
1239	<	args_info->bad_given = 1;
1144	>
1145		if (args_info->staticProps_group_counter && override)
1146		reset_group_staticProps (args_info);
1147		args_info->staticProps_group_counter += 1;
1148	<	break;
1148	>
1149	>	if (update_arg( 0 ,
1150	>	0 , &(args_info->bad_given),
1151	>	&(local_args_info.bad_given), optarg, 0, 0, ARG_NO,
1152	>	check_ambiguity, override, 0, 0,
1153	>	"bad", '-',
1154	>	additional_error))
1155	>	goto failure;
1156	>
1157		}
1158	+	/* g(z).  */
1159	+	else if (strcmp (long_options[option_index].name, "gofz") == 0)
1160	+	{
1161	+
1162	+	if (args_info->staticProps_group_counter && override)
1163	+	reset_group_staticProps (args_info);
1164	+	args_info->staticProps_group_counter += 1;
1165	+
1166	+	if (update_arg( 0 ,
1167	+	0 , &(args_info->gofz_given),
1168	+	&(local_args_info.gofz_given), optarg, 0, 0, ARG_NO,
1169	+	check_ambiguity, override, 0, 0,
1170	+	"gofz", '-',
1171	+	additional_error))
1172	+	goto failure;
1173	+
1174	+	}
1175		/* g(r, cos(theta)).  */
1176		else if (strcmp (long_options[option_index].name, "r_theta") == 0)
1177		{
1178	<	if (local_args_info.r_theta_given)
1249	<	{
1250	<	fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1251	<	goto failure;
1252	<	}
1253	<	if (args_info->r_theta_given && ! override)
1254	<	continue;
1255	<	local_args_info.r_theta_given = 1;
1256	<	args_info->r_theta_given = 1;
1178	>
1179		if (args_info->staticProps_group_counter && override)
1180		reset_group_staticProps (args_info);
1181		args_info->staticProps_group_counter += 1;
1182	<	break;
1182	>
1183	>	if (update_arg( 0 ,
1184	>	0 , &(args_info->r_theta_given),
1185	>	&(local_args_info.r_theta_given), optarg, 0, 0, ARG_NO,
1186	>	check_ambiguity, override, 0, 0,
1187	>	"r_theta", '-',
1188	>	additional_error))
1189	>	goto failure;
1190	>
1191		}
1192		/* g(r, cos(omega)).  */
1193		else if (strcmp (long_options[option_index].name, "r_omega") == 0)
1194		{
1195	<	if (local_args_info.r_omega_given)
1266	<	{
1267	<	fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1268	<	goto failure;
1269	<	}
1270	<	if (args_info->r_omega_given && ! override)
1271	<	continue;
1272	<	local_args_info.r_omega_given = 1;
1273	<	args_info->r_omega_given = 1;
1195	>
1196		if (args_info->staticProps_group_counter && override)
1197		reset_group_staticProps (args_info);
1198		args_info->staticProps_group_counter += 1;
1199	<	break;
1199	>
1200	>	if (update_arg( 0 ,
1201	>	0 , &(args_info->r_omega_given),
1202	>	&(local_args_info.r_omega_given), optarg, 0, 0, ARG_NO,
1203	>	check_ambiguity, override, 0, 0,
1204	>	"r_omega", '-',
1205	>	additional_error))
1206	>	goto failure;
1207	>
1208		}
1209		/* g(cos(theta), cos(omega)).  */
1210		else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
1211		{
1212	<	if (local_args_info.theta_omega_given)
1283	<	{
1284	<	fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1285	<	goto failure;
1286	<	}
1287	<	if (args_info->theta_omega_given && ! override)
1288	<	continue;
1289	<	local_args_info.theta_omega_given = 1;
1290	<	args_info->theta_omega_given = 1;
1212	>
1213		if (args_info->staticProps_group_counter && override)
1214		reset_group_staticProps (args_info);
1215		args_info->staticProps_group_counter += 1;
1216	<	break;
1216	>
1217	>	if (update_arg( 0 ,
1218	>	0 , &(args_info->theta_omega_given),
1219	>	&(local_args_info.theta_omega_given), optarg, 0, 0, ARG_NO,
1220	>	check_ambiguity, override, 0, 0,
1221	>	"theta_omega", '-',
1222	>	additional_error))
1223	>	goto failure;
1224	>
1225		}
1226		/* g(x, y, z).  */
1227		else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1228		{
1229	<	if (local_args_info.gxyz_given)
1300	<	{
1301	<	fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1302	<	goto failure;
1303	<	}
1304	<	if (args_info->gxyz_given && ! override)
1305	<	continue;
1306	<	local_args_info.gxyz_given = 1;
1307	<	args_info->gxyz_given = 1;
1229	>
1230		if (args_info->staticProps_group_counter && override)
1231		reset_group_staticProps (args_info);
1232		args_info->staticProps_group_counter += 1;
1233	<	break;
1233	>
1234	>	if (update_arg( 0 ,
1235	>	0 , &(args_info->gxyz_given),
1236	>	&(local_args_info.gxyz_given), optarg, 0, 0, ARG_NO,
1237	>	check_ambiguity, override, 0, 0,
1238	>	"gxyz", '-',
1239	>	additional_error))
1240	>	goto failure;
1241	>
1242		}
1243		/* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1244		else if (strcmp (long_options[option_index].name, "rp2") == 0)
1245		{
1246	<	if (local_args_info.rp2_given)
1317	<	{
1318	<	fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1319	<	goto failure;
1320	<	}
1321	<	if (args_info->rp2_given && ! override)
1322	<	continue;
1323	<	local_args_info.rp2_given = 1;
1324	<	args_info->rp2_given = 1;
1246	>
1247		if (args_info->staticProps_group_counter && override)
1248		reset_group_staticProps (args_info);
1249		args_info->staticProps_group_counter += 1;
1250	<	break;
1250	>
1251	>	if (update_arg( 0 ,
1252	>	0 , &(args_info->rp2_given),
1253	>	&(local_args_info.rp2_given), optarg, 0, 0, ARG_NO,
1254	>	check_ambiguity, override, 0, 0,
1255	>	"rp2", '-',
1256	>	additional_error))
1257	>	goto failure;
1258	>
1259		}
1260		/* slab density.  */
1261		else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1262		{
1263	<	if (local_args_info.slab_density_given)
1334	<	{
1335	<	fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1336	<	goto failure;
1337	<	}
1338	<	if (args_info->slab_density_given && ! override)
1339	<	continue;
1340	<	local_args_info.slab_density_given = 1;
1341	<	args_info->slab_density_given = 1;
1263	>
1264		if (args_info->staticProps_group_counter && override)
1265		reset_group_staticProps (args_info);
1266		args_info->staticProps_group_counter += 1;
1267	<	break;
1267	>
1268	>	if (update_arg( 0 ,
1269	>	0 , &(args_info->slab_density_given),
1270	>	&(local_args_info.slab_density_given), optarg, 0, 0, ARG_NO,
1271	>	check_ambiguity, override, 0, 0,
1272	>	"slab_density", '-',
1273	>	additional_error))
1274	>	goto failure;
1275	>
1276		}
1277		/* hxy.  */
1278		else if (strcmp (long_options[option_index].name, "hxy") == 0)
1279		{
1280	<	if (local_args_info.hxy_given)
1351	<	{
1352	<	fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1353	<	goto failure;
1354	<	}
1355	<	if (args_info->hxy_given && ! override)
1356	<	continue;
1357	<	local_args_info.hxy_given = 1;
1358	<	args_info->hxy_given = 1;
1280	>
1281		if (args_info->staticProps_group_counter && override)
1282		reset_group_staticProps (args_info);
1283		args_info->staticProps_group_counter += 1;
1284	<	break;
1284	>
1285	>	if (update_arg( 0 ,
1286	>	0 , &(args_info->hxy_given),
1287	>	&(local_args_info.hxy_given), optarg, 0, 0, ARG_NO,
1288	>	check_ambiguity, override, 0, 0,
1289	>	"hxy", '-',
1290	>	additional_error))
1291	>	goto failure;
1292	>
1293		}
1294		/* rho of R.  */
1295		else if (strcmp (long_options[option_index].name, "rho_r") == 0)
1296		{
1297	<	if (local_args_info.rho_r_given)
1368	<	{
1369	<	fprintf (stderr, "%s: `--rho_r' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1370	<	goto failure;
1371	<	}
1372	<	if (args_info->rho_r_given && ! override)
1373	<	continue;
1374	<	local_args_info.rho_r_given = 1;
1375	<	args_info->rho_r_given = 1;
1297	>
1298		if (args_info->staticProps_group_counter && override)
1299		reset_group_staticProps (args_info);
1300		args_info->staticProps_group_counter += 1;
1301	<	break;
1301	>
1302	>	if (update_arg( 0 ,
1303	>	0 , &(args_info->rho_r_given),
1304	>	&(local_args_info.rho_r_given), optarg, 0, 0, ARG_NO,
1305	>	check_ambiguity, override, 0, 0,
1306	>	"rho_r", '-',
1307	>	additional_error))
1308	>	goto failure;
1309	>
1310		}
1311		/* hull volume of nanoparticle.  */
1312		else if (strcmp (long_options[option_index].name, "hullvol") == 0)
1313		{
1314	<	if (local_args_info.hullvol_given)
1385	<	{
1386	<	fprintf (stderr, "%s: `--hullvol' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1387	<	goto failure;
1388	<	}
1389	<	if (args_info->hullvol_given && ! override)
1390	<	continue;
1391	<	local_args_info.hullvol_given = 1;
1392	<	args_info->hullvol_given = 1;
1314	>
1315		if (args_info->staticProps_group_counter && override)
1316		reset_group_staticProps (args_info);
1317		args_info->staticProps_group_counter += 1;
1318	<	break;
1318	>
1319	>	if (update_arg( 0 ,
1320	>	0 , &(args_info->hullvol_given),
1321	>	&(local_args_info.hullvol_given), optarg, 0, 0, ARG_NO,
1322	>	check_ambiguity, override, 0, 0,
1323	>	"hullvol", '-',
1324	>	additional_error))
1325	>	goto failure;
1326	>
1327		}
1328
1329		break;
#	Line 1425 | Line 1355 | cmdline_parser_internal (int argc, char * const *argv,
1355		if ( error )
1356		return (EXIT_FAILURE);
1357
1428	–	if (optind < argc)
1429	–	{
1430	–	int i = 0 ;
1431	–	int found_prog_name = 0;
1432	–	/* whether program name, i.e., argv[0], is in the remaining args
1433	–	(this may happen with some implementations of getopt,
1434	–	but surely not with the one included by gengetopt) */
1435	–
1436	–	i = optind;
1437	–	while (i < argc)
1438	–	if (argv[i++] == argv[0]) {
1439	–	found_prog_name = 1;
1440	–	break;
1441	–	}
1442	–	i = 0;
1443	–
1444	–	args_info->inputs_num = argc - optind - found_prog_name;
1445	–	args_info->inputs =
1446	–	(char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ;
1447	–	while (optind < argc)
1448	–	if (argv[optind++] != argv[0])
1449	–	args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ;
1450	–	}
1451	–
1358		return 0;
1359
1360		failure:

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