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

Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 310 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 1445 by chuckv, Tue Jun 8 20:26:50 2010 UTC

#	Line 1 | Line 1
1		/*
2	<	File autogenerated by gengetopt version 2.11
2	>	File autogenerated by gengetopt version 2.22
3		generated with the following command:
4	<	/home/maul/gezelter/tim/bin/gengetopt -F staticPropsCmd
4	>	gengetopt -F StaticPropsCmd
5
6		The developers of gengetopt consider the fixed text that goes in all
7		gengetopt output files to be in the public domain:
8		we make no copyright claims on it.
9		*/
10
11	–
12	–	#include <stdio.h>
13	–	#include <stdlib.h>
14	–	#include <string.h>
15	–
11		/* If we use autoconf.  */
12		#ifdef HAVE_CONFIG_H
13		#include "config.h"
14		#endif
15
16	+	#include <stdio.h>
17	+	#include <stdlib.h>
18	+	#include <string.h>
19	+
20		#include "getopt.h"
21
22	<	#include "staticPropsCmd.h"
22	>	#include "StaticPropsCmd.h"
23
24	+	const char *gengetopt_args_info_purpose = "";
25	+
26	+	const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]...";
27	+
28	+	const char *gengetopt_args_info_description = "";
29	+
30	+	const char *gengetopt_args_info_help[] = {
31	+	"  -h, --help                    Print help and exit",
32	+	"  -V, --version                 Print version and exit",
33	+	"  -i, --input=filename          input dump file",
34	+	"  -o, --output=filename         output file name",
35	+	"  -n, --step=INT                process every n frame  (default=`1')",
36	+	"  -b, --nbins=INT               number of bins (general purpose)  \n                                  (default=`100')",
37	+	"  -x, --nbins_x=INT             number of bins in x axis  (default=`100')",
38	+	"  -y, --nbins_y=INT             number of bins in y axis  (default=`100')",
39	+	"      --nbins_z=INT             number of bins in z axis  (default=`100')",
40	+	"  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')",
41	+	"  -c, --rcut=DOUBLE             cutoff radius (rcut)",
42	+	"      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
43	+	"      --zlength=DOUBLE          maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
44	+	"  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')",
45	+	"      --sele1=selection script  select the first stuntdouble set",
46	+	"      --sele2=selection script  select the second stuntdouble set",
47	+	"      --sele3=selection script  select the third stuntdouble set",
48	+	"      --refsele=selection script\n                                select reference (use and only use with --gxyz)",
49	+	"      --comsele=selection script\n                                select stunt doubles for center-of-mass \n                                  reference point",
50	+	"      --molname=STRING          molecule name",
51	+	"      --begin=INT               begin internal index",
52	+	"      --end=INT                 end internal index",
53	+	"      --radius=DOUBLE           nanoparticle radius",
54	+	"\n Group: staticProps\n   an option of this group is required",
55	+	"      --bo                      bond order parameter (--rcut must be specified)",
56	+	"      --bor                     bond order parameter as a function of radius \n                                  (--rcut must be specified)",
57	+	"      --bad                     N(theta) bond angle density within (--rcut must \n                                  be specified)",
58	+	"  -g, --gofr                    g(r)",
59	+	"      --gofz                    g(z)",
60	+	"      --r_theta                 g(r, cos(theta))",
61	+	"      --r_omega                 g(r, cos(omega))",
62	+	"      --r_z                     g(r, z)",
63	+	"      --theta_omega             g(cos(theta), cos(omega))",
64	+	"      --gxyz                    g(x, y, z)",
65	+	"  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)",
66	+	"      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)",
67	+	"  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
68	+	"  -d, --density                 density plot",
69	+	"      --slab_density            slab density",
70	+	"      --p_angle                 p(cos(theta))",
71	+	"      --hxy                     hxy",
72	+	"      --rho_r                   rho of R",
73	+	"      --hullvol                 hull volume of nanoparticle",
74	+	0
75	+	};
76	+
77	+	typedef enum {ARG_NO
78	+	, ARG_STRING
79	+	, ARG_INT
80	+	, ARG_DOUBLE
81	+	} cmdline_parser_arg_type;
82	+
83	+	static
84	+	void clear_given (struct gengetopt_args_info *args_info);
85	+	static
86	+	void clear_args (struct gengetopt_args_info *args_info);
87	+
88	+	static int
89	+	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
90	+	struct cmdline_parser_params *params, const char *additional_error);
91	+
92	+	static int
93	+	cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
94	+
95	+	static char *
96	+	gengetopt_strdup (const char *s);
97	+
98	+	static
99	+	void clear_given (struct gengetopt_args_info *args_info)
100	+	{
101	+	args_info->help_given = 0 ;
102	+	args_info->version_given = 0 ;
103	+	args_info->input_given = 0 ;
104	+	args_info->output_given = 0 ;
105	+	args_info->step_given = 0 ;
106	+	args_info->nbins_given = 0 ;
107	+	args_info->nbins_x_given = 0 ;
108	+	args_info->nbins_y_given = 0 ;
109	+	args_info->nbins_z_given = 0 ;
110	+	args_info->nanglebins_given = 0 ;
111	+	args_info->rcut_given = 0 ;
112	+	args_info->length_given = 0 ;
113	+	args_info->zlength_given = 0 ;
114	+	args_info->zoffset_given = 0 ;
115	+	args_info->sele1_given = 0 ;
116	+	args_info->sele2_given = 0 ;
117	+	args_info->sele3_given = 0 ;
118	+	args_info->refsele_given = 0 ;
119	+	args_info->comsele_given = 0 ;
120	+	args_info->molname_given = 0 ;
121	+	args_info->begin_given = 0 ;
122	+	args_info->end_given = 0 ;
123	+	args_info->radius_given = 0 ;
124	+	args_info->bo_given = 0 ;
125	+	args_info->bor_given = 0 ;
126	+	args_info->bad_given = 0 ;
127	+	args_info->gofr_given = 0 ;
128	+	args_info->gofz_given = 0 ;
129	+	args_info->r_theta_given = 0 ;
130	+	args_info->r_omega_given = 0 ;
131	+	args_info->r_z_given = 0 ;
132	+	args_info->theta_omega_given = 0 ;
133	+	args_info->gxyz_given = 0 ;
134	+	args_info->p2_given = 0 ;
135	+	args_info->rp2_given = 0 ;
136	+	args_info->scd_given = 0 ;
137	+	args_info->density_given = 0 ;
138	+	args_info->slab_density_given = 0 ;
139	+	args_info->p_angle_given = 0 ;
140	+	args_info->hxy_given = 0 ;
141	+	args_info->rho_r_given = 0 ;
142	+	args_info->hullvol_given = 0 ;
143	+	args_info->staticProps_group_counter = 0 ;
144	+	}
145	+
146	+	static
147	+	void clear_args (struct gengetopt_args_info *args_info)
148	+	{
149	+	args_info->input_arg = NULL;
150	+	args_info->input_orig = NULL;
151	+	args_info->output_arg = NULL;
152	+	args_info->output_orig = NULL;
153	+	args_info->step_arg = 1;
154	+	args_info->step_orig = NULL;
155	+	args_info->nbins_arg = 100;
156	+	args_info->nbins_orig = NULL;
157	+	args_info->nbins_x_arg = 100;
158	+	args_info->nbins_x_orig = NULL;
159	+	args_info->nbins_y_arg = 100;
160	+	args_info->nbins_y_orig = NULL;
161	+	args_info->nbins_z_arg = 100;
162	+	args_info->nbins_z_orig = NULL;
163	+	args_info->nanglebins_arg = 50;
164	+	args_info->nanglebins_orig = NULL;
165	+	args_info->rcut_orig = NULL;
166	+	args_info->length_orig = NULL;
167	+	args_info->zlength_orig = NULL;
168	+	args_info->zoffset_arg = 0;
169	+	args_info->zoffset_orig = NULL;
170	+	args_info->sele1_arg = NULL;
171	+	args_info->sele1_orig = NULL;
172	+	args_info->sele2_arg = NULL;
173	+	args_info->sele2_orig = NULL;
174	+	args_info->sele3_arg = NULL;
175	+	args_info->sele3_orig = NULL;
176	+	args_info->refsele_arg = NULL;
177	+	args_info->refsele_orig = NULL;
178	+	args_info->comsele_arg = NULL;
179	+	args_info->comsele_orig = NULL;
180	+	args_info->molname_arg = NULL;
181	+	args_info->molname_orig = NULL;
182	+	args_info->begin_orig = NULL;
183	+	args_info->end_orig = NULL;
184	+	args_info->radius_orig = NULL;
185	+
186	+	}
187	+
188	+	static
189	+	void init_args_info(struct gengetopt_args_info *args_info)
190	+	{
191	+
192	+
193	+	args_info->help_help = gengetopt_args_info_help[0] ;
194	+	args_info->version_help = gengetopt_args_info_help[1] ;
195	+	args_info->input_help = gengetopt_args_info_help[2] ;
196	+	args_info->output_help = gengetopt_args_info_help[3] ;
197	+	args_info->step_help = gengetopt_args_info_help[4] ;
198	+	args_info->nbins_help = gengetopt_args_info_help[5] ;
199	+	args_info->nbins_x_help = gengetopt_args_info_help[6] ;
200	+	args_info->nbins_y_help = gengetopt_args_info_help[7] ;
201	+	args_info->nbins_z_help = gengetopt_args_info_help[8] ;
202	+	args_info->nanglebins_help = gengetopt_args_info_help[9] ;
203	+	args_info->rcut_help = gengetopt_args_info_help[10] ;
204	+	args_info->length_help = gengetopt_args_info_help[11] ;
205	+	args_info->zlength_help = gengetopt_args_info_help[12] ;
206	+	args_info->zoffset_help = gengetopt_args_info_help[13] ;
207	+	args_info->sele1_help = gengetopt_args_info_help[14] ;
208	+	args_info->sele2_help = gengetopt_args_info_help[15] ;
209	+	args_info->sele3_help = gengetopt_args_info_help[16] ;
210	+	args_info->refsele_help = gengetopt_args_info_help[17] ;
211	+	args_info->comsele_help = gengetopt_args_info_help[18] ;
212	+	args_info->molname_help = gengetopt_args_info_help[19] ;
213	+	args_info->begin_help = gengetopt_args_info_help[20] ;
214	+	args_info->end_help = gengetopt_args_info_help[21] ;
215	+	args_info->radius_help = gengetopt_args_info_help[22] ;
216	+	args_info->bo_help = gengetopt_args_info_help[24] ;
217	+	args_info->bor_help = gengetopt_args_info_help[25] ;
218	+	args_info->bad_help = gengetopt_args_info_help[26] ;
219	+	args_info->gofr_help = gengetopt_args_info_help[27] ;
220	+	args_info->gofz_help = gengetopt_args_info_help[28] ;
221	+	args_info->r_theta_help = gengetopt_args_info_help[29] ;
222	+	args_info->r_omega_help = gengetopt_args_info_help[30] ;
223	+	args_info->r_z_help = gengetopt_args_info_help[31] ;
224	+	args_info->theta_omega_help = gengetopt_args_info_help[32] ;
225	+	args_info->gxyz_help = gengetopt_args_info_help[33] ;
226	+	args_info->p2_help = gengetopt_args_info_help[34] ;
227	+	args_info->rp2_help = gengetopt_args_info_help[35] ;
228	+	args_info->scd_help = gengetopt_args_info_help[36] ;
229	+	args_info->density_help = gengetopt_args_info_help[37] ;
230	+	args_info->slab_density_help = gengetopt_args_info_help[38] ;
231	+	args_info->p_angle_help = gengetopt_args_info_help[39] ;
232	+	args_info->hxy_help = gengetopt_args_info_help[40] ;
233	+	args_info->rho_r_help = gengetopt_args_info_help[41] ;
234	+	args_info->hullvol_help = gengetopt_args_info_help[42] ;
235	+
236	+	}
237	+
238		void
239		cmdline_parser_print_version (void)
240		{
241		printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
242		}
243
244	+	static void print_help_common(void) {
245	+	cmdline_parser_print_version ();
246	+
247	+	if (strlen(gengetopt_args_info_purpose) > 0)
248	+	printf("\n%s\n", gengetopt_args_info_purpose);
249	+
250	+	if (strlen(gengetopt_args_info_usage) > 0)
251	+	printf("\n%s\n", gengetopt_args_info_usage);
252	+
253	+	printf("\n");
254	+
255	+	if (strlen(gengetopt_args_info_description) > 0)
256	+	printf("%s\n", gengetopt_args_info_description);
257	+	}
258	+
259		void
260		cmdline_parser_print_help (void)
261		{
262	<	cmdline_parser_print_version ();
263	<	printf("\n"
264	<	"Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE);
265	<	printf("\n");
38	<	printf("  -h, --help                    Print help and exit\n");
39	<	printf("  -V, --version                 Print version and exit\n");
40	<	printf("  -i, --input=filename          input dump file\n");
41	<	printf("  -o, --output=filename         output file name\n");
42	<	printf("  -n, --frame=INT               print every n frame  (default=`1')\n");
43	<	printf("  -d, --ndistebins=INT          number of bins for distance  (default=`50')\n");
44	<	printf("  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')\n");
45	<	printf("  -l, --length=DOUBLE           maximum length\n");
46	<	printf("      --sele1=selection script  select first stuntdouble set\n");
47	<	printf("      --sele2=selection script  select second stuntdouble set\n");
48	<	printf("\n");
49	<	printf(" Group: staticProps  an option of this group is required\n");
50	<	printf("      --gofr                    g(r)\n");
51	<	printf("      --r_theta                 g(r, cos(theta))\n");
52	<	printf("      --r_omega                 g(r, cos(omega))\n");
53	<	printf("      --theta_omega             g(cos(theta), cos(omega))\n");
54	<	printf("      --xyz                     g(x, y, z)\n");
262	>	int i = 0;
263	>	print_help_common();
264	>	while (gengetopt_args_info_help[i])
265	>	printf("%s\n", gengetopt_args_info_help[i++]);
266		}
267
268	+	void
269	+	cmdline_parser_init (struct gengetopt_args_info *args_info)
270	+	{
271	+	clear_given (args_info);
272	+	clear_args (args_info);
273	+	init_args_info (args_info);
274	+	}
275
276	<	static char *gengetopt_strdup (const char *s);
276	>	void
277	>	cmdline_parser_params_init(struct cmdline_parser_params *params)
278	>	{
279	>	if (params)
280	>	{
281	>	params->override = 0;
282	>	params->initialize = 1;
283	>	params->check_required = 1;
284	>	params->check_ambiguity = 0;
285	>	params->print_errors = 1;
286	>	}
287	>	}
288
289	<	/* gengetopt_strdup() */
290	<	/* strdup.c replacement of strdup, which is not standard */
289	>	struct cmdline_parser_params *
290	>	cmdline_parser_params_create(void)
291	>	{
292	>	struct cmdline_parser_params *params =
293	>	(struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params));
294	>	cmdline_parser_params_init(params);
295	>	return params;
296	>	}
297	>
298	>	static void
299	>	free_string_field (char **s)
300	>	{
301	>	if (*s)
302	>	{
303	>	free (*s);
304	>	*s = 0;
305	>	}
306	>	}
307	>
308	>
309	>	static void
310	>	cmdline_parser_release (struct gengetopt_args_info *args_info)
311	>	{
312	>
313	>	free_string_field (&(args_info->input_arg));
314	>	free_string_field (&(args_info->input_orig));
315	>	free_string_field (&(args_info->output_arg));
316	>	free_string_field (&(args_info->output_orig));
317	>	free_string_field (&(args_info->step_orig));
318	>	free_string_field (&(args_info->nbins_orig));
319	>	free_string_field (&(args_info->nbins_x_orig));
320	>	free_string_field (&(args_info->nbins_y_orig));
321	>	free_string_field (&(args_info->nbins_z_orig));
322	>	free_string_field (&(args_info->nanglebins_orig));
323	>	free_string_field (&(args_info->rcut_orig));
324	>	free_string_field (&(args_info->length_orig));
325	>	free_string_field (&(args_info->zlength_orig));
326	>	free_string_field (&(args_info->zoffset_orig));
327	>	free_string_field (&(args_info->sele1_arg));
328	>	free_string_field (&(args_info->sele1_orig));
329	>	free_string_field (&(args_info->sele2_arg));
330	>	free_string_field (&(args_info->sele2_orig));
331	>	free_string_field (&(args_info->sele3_arg));
332	>	free_string_field (&(args_info->sele3_orig));
333	>	free_string_field (&(args_info->refsele_arg));
334	>	free_string_field (&(args_info->refsele_orig));
335	>	free_string_field (&(args_info->comsele_arg));
336	>	free_string_field (&(args_info->comsele_orig));
337	>	free_string_field (&(args_info->molname_arg));
338	>	free_string_field (&(args_info->molname_orig));
339	>	free_string_field (&(args_info->begin_orig));
340	>	free_string_field (&(args_info->end_orig));
341	>	free_string_field (&(args_info->radius_orig));
342	>
343	>
344	>
345	>	clear_given (args_info);
346	>	}
347	>
348	>
349	>	static void
350	>	write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[])
351	>	{
352	>	if (arg) {
353	>	fprintf(outfile, "%s=\"%s\"\n", opt, arg);
354	>	} else {
355	>	fprintf(outfile, "%s\n", opt);
356	>	}
357	>	}
358	>
359	>
360	>	int
361	>	cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
362	>	{
363	>	int i = 0;
364	>
365	>	if (!outfile)
366	>	{
367	>	fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE);
368	>	return EXIT_FAILURE;
369	>	}
370	>
371	>	if (args_info->help_given)
372	>	write_into_file(outfile, "help", 0, 0 );
373	>	if (args_info->version_given)
374	>	write_into_file(outfile, "version", 0, 0 );
375	>	if (args_info->input_given)
376	>	write_into_file(outfile, "input", args_info->input_orig, 0);
377	>	if (args_info->output_given)
378	>	write_into_file(outfile, "output", args_info->output_orig, 0);
379	>	if (args_info->step_given)
380	>	write_into_file(outfile, "step", args_info->step_orig, 0);
381	>	if (args_info->nbins_given)
382	>	write_into_file(outfile, "nbins", args_info->nbins_orig, 0);
383	>	if (args_info->nbins_x_given)
384	>	write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0);
385	>	if (args_info->nbins_y_given)
386	>	write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0);
387	>	if (args_info->nbins_z_given)
388	>	write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
389	>	if (args_info->nanglebins_given)
390	>	write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
391	>	if (args_info->rcut_given)
392	>	write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
393	>	if (args_info->length_given)
394	>	write_into_file(outfile, "length", args_info->length_orig, 0);
395	>	if (args_info->zlength_given)
396	>	write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
397	>	if (args_info->zoffset_given)
398	>	write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
399	>	if (args_info->sele1_given)
400	>	write_into_file(outfile, "sele1", args_info->sele1_orig, 0);
401	>	if (args_info->sele2_given)
402	>	write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
403	>	if (args_info->sele3_given)
404	>	write_into_file(outfile, "sele3", args_info->sele3_orig, 0);
405	>	if (args_info->refsele_given)
406	>	write_into_file(outfile, "refsele", args_info->refsele_orig, 0);
407	>	if (args_info->comsele_given)
408	>	write_into_file(outfile, "comsele", args_info->comsele_orig, 0);
409	>	if (args_info->molname_given)
410	>	write_into_file(outfile, "molname", args_info->molname_orig, 0);
411	>	if (args_info->begin_given)
412	>	write_into_file(outfile, "begin", args_info->begin_orig, 0);
413	>	if (args_info->end_given)
414	>	write_into_file(outfile, "end", args_info->end_orig, 0);
415	>	if (args_info->radius_given)
416	>	write_into_file(outfile, "radius", args_info->radius_orig, 0);
417	>	if (args_info->bo_given)
418	>	write_into_file(outfile, "bo", 0, 0 );
419	>	if (args_info->bor_given)
420	>	write_into_file(outfile, "bor", 0, 0 );
421	>	if (args_info->bad_given)
422	>	write_into_file(outfile, "bad", 0, 0 );
423	>	if (args_info->gofr_given)
424	>	write_into_file(outfile, "gofr", 0, 0 );
425	>	if (args_info->gofz_given)
426	>	write_into_file(outfile, "gofz", 0, 0 );
427	>	if (args_info->r_theta_given)
428	>	write_into_file(outfile, "r_theta", 0, 0 );
429	>	if (args_info->r_omega_given)
430	>	write_into_file(outfile, "r_omega", 0, 0 );
431	>	if (args_info->r_z_given)
432	>	write_into_file(outfile, "r_z", 0, 0 );
433	>	if (args_info->theta_omega_given)
434	>	write_into_file(outfile, "theta_omega", 0, 0 );
435	>	if (args_info->gxyz_given)
436	>	write_into_file(outfile, "gxyz", 0, 0 );
437	>	if (args_info->p2_given)
438	>	write_into_file(outfile, "p2", 0, 0 );
439	>	if (args_info->rp2_given)
440	>	write_into_file(outfile, "rp2", 0, 0 );
441	>	if (args_info->scd_given)
442	>	write_into_file(outfile, "scd", 0, 0 );
443	>	if (args_info->density_given)
444	>	write_into_file(outfile, "density", 0, 0 );
445	>	if (args_info->slab_density_given)
446	>	write_into_file(outfile, "slab_density", 0, 0 );
447	>	if (args_info->p_angle_given)
448	>	write_into_file(outfile, "p_angle", 0, 0 );
449	>	if (args_info->hxy_given)
450	>	write_into_file(outfile, "hxy", 0, 0 );
451	>	if (args_info->rho_r_given)
452	>	write_into_file(outfile, "rho_r", 0, 0 );
453	>	if (args_info->hullvol_given)
454	>	write_into_file(outfile, "hullvol", 0, 0 );
455	>
456	>
457	>	i = EXIT_SUCCESS;
458	>	return i;
459	>	}
460	>
461	>	int
462	>	cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
463	>	{
464	>	FILE *outfile;
465	>	int i = 0;
466	>
467	>	outfile = fopen(filename, "w");
468	>
469	>	if (!outfile)
470	>	{
471	>	fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename);
472	>	return EXIT_FAILURE;
473	>	}
474	>
475	>	i = cmdline_parser_dump(outfile, args_info);
476	>	fclose (outfile);
477	>
478	>	return i;
479	>	}
480	>
481	>	void
482	>	cmdline_parser_free (struct gengetopt_args_info *args_info)
483	>	{
484	>	cmdline_parser_release (args_info);
485	>	}
486	>
487	>	/** @brief replacement of strdup, which is not standard */
488		char *
489		gengetopt_strdup (const char *s)
490		{
491	<	char *result = (char*)malloc(strlen(s) + 1);
491	>	char *result = NULL;
492	>	if (!s)
493	>	return result;
494	>
495	>	result = (char*)malloc(strlen(s) + 1);
496		if (result == (char*)0)
497		return (char*)0;
498		strcpy(result, s);
499		return result;
500		}
501
502	<	int
503	<	cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
502	>	static void
503	>	reset_group_staticProps(struct gengetopt_args_info *args_info)
504		{
505	<	int c;        /* Character of the parsed option.  */
506	<	int missing_required_options = 0;
77	<	int staticProps_group_counter = 0;
505	>	if (! args_info->staticProps_group_counter)
506	>	return;
507
508	<
509	<	args_info->help_given = 0 ;
510	<	args_info->version_given = 0 ;
82	<	args_info->input_given = 0 ;
83	<	args_info->output_given = 0 ;
84	<	args_info->frame_given = 0 ;
85	<	args_info->ndistebins_given = 0 ;
86	<	args_info->nanglebins_given = 0 ;
87	<	args_info->length_given = 0 ;
88	<	args_info->sele1_given = 0 ;
89	<	args_info->sele2_given = 0 ;
508	>	args_info->bo_given = 0 ;
509	>	args_info->bor_given = 0 ;
510	>	args_info->bad_given = 0 ;
511		args_info->gofr_given = 0 ;
512	+	args_info->gofz_given = 0 ;
513		args_info->r_theta_given = 0 ;
514		args_info->r_omega_given = 0 ;
515	+	args_info->r_z_given = 0 ;
516		args_info->theta_omega_given = 0 ;
517	<	args_info->xyz_given = 0 ;
518	<	#define clear_args() { \
519	<	args_info->input_arg = NULL; \
520	<	args_info->output_arg = NULL; \
521	<	args_info->frame_arg = 1 ;\
522	<	args_info->ndistebins_arg = 50 ;\
523	<	args_info->nanglebins_arg = 50 ;\
524	<	args_info->sele1_arg = NULL; \
525	<	args_info->sele2_arg = NULL; \
517	>	args_info->gxyz_given = 0 ;
518	>	args_info->p2_given = 0 ;
519	>	args_info->rp2_given = 0 ;
520	>	args_info->scd_given = 0 ;
521	>	args_info->density_given = 0 ;
522	>	args_info->slab_density_given = 0 ;
523	>	args_info->p_angle_given = 0 ;
524	>	args_info->hxy_given = 0 ;
525	>	args_info->rho_r_given = 0 ;
526	>	args_info->hullvol_given = 0 ;
527	>
528	>	args_info->staticProps_group_counter = 0;
529		}
530
531	<	clear_args();
531	>	int
532	>	cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
533	>	{
534	>	return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
535	>	}
536
537	+	int
538	+	cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info,
539	+	struct cmdline_parser_params *params)
540	+	{
541	+	int result;
542	+	result = cmdline_parser_internal (argc, argv, args_info, params, NULL);
543	+
544	+	if (result == EXIT_FAILURE)
545	+	{
546	+	cmdline_parser_free (args_info);
547	+	exit (EXIT_FAILURE);
548	+	}
549	+
550	+	return result;
551	+	}
552	+
553	+	int
554	+	cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
555	+	{
556	+	int result;
557	+	struct cmdline_parser_params params;
558	+
559	+	params.override = override;
560	+	params.initialize = initialize;
561	+	params.check_required = check_required;
562	+	params.check_ambiguity = 0;
563	+	params.print_errors = 1;
564	+
565	+	result = cmdline_parser_internal (argc, argv, args_info, &params, NULL);
566	+
567	+	if (result == EXIT_FAILURE)
568	+	{
569	+	cmdline_parser_free (args_info);
570	+	exit (EXIT_FAILURE);
571	+	}
572	+
573	+	return result;
574	+	}
575	+
576	+	int
577	+	cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name)
578	+	{
579	+	int result = EXIT_SUCCESS;
580	+
581	+	if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
582	+	result = EXIT_FAILURE;
583	+
584	+	if (result == EXIT_FAILURE)
585	+	{
586	+	cmdline_parser_free (args_info);
587	+	exit (EXIT_FAILURE);
588	+	}
589	+
590	+	return result;
591	+	}
592	+
593	+	int
594	+	cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
595	+	{
596	+	int error = 0;
597	+
598	+	/* checks for required options */
599	+	if (! args_info->input_given)
600	+	{
601	+	fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : ""));
602	+	error = 1;
603	+	}
604	+
605	+	if (args_info->staticProps_group_counter == 0)
606	+	{
607	+	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 : ""));
608	+	error = 1;
609	+	}
610	+
611	+
612	+	/* checks for dependences among options */
613	+
614	+	return error;
615	+	}
616	+
617	+
618	+	static char *package_name = 0;
619	+
620	+	/**
621	+	* @brief updates an option
622	+	* @param field the generic pointer to the field to update
623	+	* @param orig_field the pointer to the orig field
624	+	* @param field_given the pointer to the number of occurrence of this option
625	+	* @param prev_given the pointer to the number of occurrence already seen
626	+	* @param value the argument for this option (if null no arg was specified)
627	+	* @param possible_values the possible values for this option (if specified)
628	+	* @param default_value the default value (in case the option only accepts fixed values)
629	+	* @param arg_type the type of this option
630	+	* @param check_ambiguity @see cmdline_parser_params.check_ambiguity
631	+	* @param override @see cmdline_parser_params.override
632	+	* @param no_free whether to free a possible previous value
633	+	* @param multiple_option whether this is a multiple option
634	+	* @param long_opt the corresponding long option
635	+	* @param short_opt the corresponding short option (or '-' if none)
636	+	* @param additional_error possible further error specification
637	+	*/
638	+	static
639	+	int update_arg(void *field, char **orig_field,
640	+	unsigned int *field_given, unsigned int *prev_given,
641	+	char *value, char *possible_values[], const char *default_value,
642	+	cmdline_parser_arg_type arg_type,
643	+	int check_ambiguity, int override,
644	+	int no_free, int multiple_option,
645	+	const char *long_opt, char short_opt,
646	+	const char *additional_error)
647	+	{
648	+	char *stop_char = 0;
649	+	const char *val = value;
650	+	int found;
651	+	char **string_field;
652	+
653	+	stop_char = 0;
654	+	found = 0;
655	+
656	+	if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given)))
657	+	{
658	+	if (short_opt != '-')
659	+	fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n",
660	+	package_name, long_opt, short_opt,
661	+	(additional_error ? additional_error : ""));
662	+	else
663	+	fprintf (stderr, "%s: `--%s' option given more than once%s\n",
664	+	package_name, long_opt,
665	+	(additional_error ? additional_error : ""));
666	+	return 1; /* failure */
667	+	}
668	+
669	+
670	+	if (field_given && *field_given && ! override)
671	+	return 0;
672	+	if (prev_given)
673	+	(*prev_given)++;
674	+	if (field_given)
675	+	(*field_given)++;
676	+	if (possible_values)
677	+	val = possible_values[found];
678	+
679	+	switch(arg_type) {
680	+	case ARG_INT:
681	+	if (val) *((int *)field) = strtol (val, &stop_char, 0);
682	+	break;
683	+	case ARG_DOUBLE:
684	+	if (val) *((double *)field) = strtod (val, &stop_char);
685	+	break;
686	+	case ARG_STRING:
687	+	if (val) {
688	+	string_field = (char **)field;
689	+	if (!no_free && *string_field)
690	+	free (*string_field); /* free previous string */
691	+	*string_field = gengetopt_strdup (val);
692	+	}
693	+	break;
694	+	default:
695	+	break;
696	+	};
697	+
698	+	/* check numeric conversion */
699	+	switch(arg_type) {
700	+	case ARG_INT:
701	+	case ARG_DOUBLE:
702	+	if (val && !(stop_char && *stop_char == '\0')) {
703	+	fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val);
704	+	return 1; /* failure */
705	+	}
706	+	break;
707	+	default:
708	+	;
709	+	};
710	+
711	+	/* store the original value */
712	+	switch(arg_type) {
713	+	case ARG_NO:
714	+	break;
715	+	default:
716	+	if (value && orig_field) {
717	+	if (no_free) {
718	+	*orig_field = value;
719	+	} else {
720	+	if (*orig_field)
721	+	free (*orig_field); /* free previous string */
722	+	*orig_field = gengetopt_strdup (value);
723	+	}
724	+	}
725	+	};
726	+
727	+	return 0; /* OK */
728	+	}
729	+
730	+
731	+	int
732	+	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
733	+	struct cmdline_parser_params *params, const char *additional_error)
734	+	{
735	+	int c;        /* Character of the parsed option.  */
736	+
737	+	int error = 0;
738	+	struct gengetopt_args_info local_args_info;
739	+
740	+	int override;
741	+	int initialize;
742	+	int check_required;
743	+	int check_ambiguity;
744	+
745	+	package_name = argv[0];
746	+
747	+	override = params->override;
748	+	initialize = params->initialize;
749	+	check_required = params->check_required;
750	+	check_ambiguity = params->check_ambiguity;
751	+
752	+	if (initialize)
753	+	cmdline_parser_init (args_info);
754	+
755	+	cmdline_parser_init (&local_args_info);
756	+
757		optarg = 0;
758	<	optind = 1;
759	<	opterr = 1;
758	>	optind = 0;
759	>	opterr = params->print_errors;
760		optopt = '?';
761
762		while (1)
763		{
764		int option_index = 0;
115	–	char *stop_char;
765
766		static struct option long_options[] = {
767		{ "help",       0, NULL, 'h' },
768		{ "version",    0, NULL, 'V' },
769		{ "input",      1, NULL, 'i' },
770		{ "output",     1, NULL, 'o' },
771	<	{ "frame",      1, NULL, 'n' },
772	<	{ "ndistebins", 1, NULL, 'd' },
771	>	{ "step",       1, NULL, 'n' },
772	>	{ "nbins",      1, NULL, 'b' },
773	>	{ "nbins_x",    1, NULL, 'x' },
774	>	{ "nbins_y",    1, NULL, 'y' },
775	>	{ "nbins_z",    1, NULL, 0 },
776		{ "nanglebins", 1, NULL, 'a' },
777	<	{ "length",     1, NULL, 'l' },
777	>	{ "rcut",       1, NULL, 'c' },
778	>	{ "length",     1, NULL, 0 },
779	>	{ "zlength",    1, NULL, 0 },
780	>	{ "zoffset",    1, NULL, 'z' },
781		{ "sele1",      1, NULL, 0 },
782		{ "sele2",      1, NULL, 0 },
783	<	{ "gofr",       0, NULL, 0 },
783	>	{ "sele3",      1, NULL, 0 },
784	>	{ "refsele",    1, NULL, 0 },
785	>	{ "comsele",    1, NULL, 0 },
786	>	{ "molname",    1, NULL, 0 },
787	>	{ "begin",      1, NULL, 0 },
788	>	{ "end",        1, NULL, 0 },
789	>	{ "radius",     1, NULL, 0 },
790	>	{ "bo", 0, NULL, 0 },
791	>	{ "bor",        0, NULL, 0 },
792	>	{ "bad",        0, NULL, 0 },
793	>	{ "gofr",       0, NULL, 'g' },
794	>	{ "gofz",       0, NULL, 0 },
795		{ "r_theta",    0, NULL, 0 },
796		{ "r_omega",    0, NULL, 0 },
797	+	{ "r_z",        0, NULL, 0 },
798		{ "theta_omega",        0, NULL, 0 },
799	<	{ "xyz",        0, NULL, 0 },
799	>	{ "gxyz",       0, NULL, 0 },
800	>	{ "p2", 0, NULL, 'p' },
801	>	{ "rp2",        0, NULL, 0 },
802	>	{ "scd",        0, NULL, 's' },
803	>	{ "density",    0, NULL, 'd' },
804	>	{ "slab_density",       0, NULL, 0 },
805	>	{ "p_angle",    0, NULL, 0 },
806	>	{ "hxy",        0, NULL, 0 },
807	>	{ "rho_r",      0, NULL, 0 },
808	>	{ "hullvol",    0, NULL, 0 },
809		{ NULL, 0, NULL, 0 }
810		};
811
812	<	stop_char = 0;
137	<	c = getopt_long (argc, argv, "hVi:o:n:d:a:l:", long_options, &option_index);
812	>	c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index);
813
814		if (c == -1) break;       /* Exit from `while (1)' loop.  */
815
816		switch (c)
817		{
818		case 'h':       /* Print help and exit.  */
144	–	clear_args ();
819		cmdline_parser_print_help ();
820	+	cmdline_parser_free (&local_args_info);
821		exit (EXIT_SUCCESS);
822
823		case 'V':       /* Print version and exit.  */
149	–	clear_args ();
824		cmdline_parser_print_version ();
825	+	cmdline_parser_free (&local_args_info);
826		exit (EXIT_SUCCESS);
827
828		case 'i':       /* input dump file.  */
829	<	if (args_info->input_given)
830	<	{
831	<	fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE);
832	<	clear_args ();
833	<	exit (EXIT_FAILURE);
834	<	}
835	<	args_info->input_given = 1;
836	<	args_info->input_arg = gengetopt_strdup (optarg);
829	>
830	>
831	>	if (update_arg( (void *)&(args_info->input_arg),
832	>	&(args_info->input_orig), &(args_info->input_given),
833	>	&(local_args_info.input_given), optarg, 0, 0, ARG_STRING,
834	>	check_ambiguity, override, 0, 0,
835	>	"input", 'i',
836	>	additional_error))
837	>	goto failure;
838	>
839		break;
163	–
840		case 'o':       /* output file name.  */
841	<	if (args_info->output_given)
842	<	{
843	<	fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE);
844	<	clear_args ();
845	<	exit (EXIT_FAILURE);
846	<	}
847	<	args_info->output_given = 1;
848	<	args_info->output_arg = gengetopt_strdup (optarg);
841	>
842	>
843	>	if (update_arg( (void *)&(args_info->output_arg),
844	>	&(args_info->output_orig), &(args_info->output_given),
845	>	&(local_args_info.output_given), optarg, 0, 0, ARG_STRING,
846	>	check_ambiguity, override, 0, 0,
847	>	"output", 'o',
848	>	additional_error))
849	>	goto failure;
850	>
851		break;
852	<
853	<	case 'n':       /* print every n frame.  */
854	<	if (args_info->frame_given)
855	<	{
856	<	fprintf (stderr, "%s: `--frame' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE);
857	<	clear_args ();
858	<	exit (EXIT_FAILURE);
859	<	}
860	<	args_info->frame_given = 1;
861	<	args_info->frame_arg = strtol (optarg,&stop_char,0);
852	>	case 'n':       /* process every n frame.  */
853	>
854	>
855	>	if (update_arg( (void *)&(args_info->step_arg),
856	>	&(args_info->step_orig), &(args_info->step_given),
857	>	&(local_args_info.step_given), optarg, 0, "1", ARG_INT,
858	>	check_ambiguity, override, 0, 0,
859	>	"step", 'n',
860	>	additional_error))
861	>	goto failure;
862	>
863		break;
864	<
865	<	case 'd':       /* number of bins for distance.  */
866	<	if (args_info->ndistebins_given)
867	<	{
868	<	fprintf (stderr, "%s: `--ndistebins' (`-d') option given more than once\n", CMDLINE_PARSER_PACKAGE);
869	<	clear_args ();
870	<	exit (EXIT_FAILURE);
871	<	}
872	<	args_info->ndistebins_given = 1;
873	<	args_info->ndistebins_arg = strtol (optarg,&stop_char,0);
864	>	case 'b':       /* number of bins (general purpose).  */
865	>
866	>
867	>	if (update_arg( (void *)&(args_info->nbins_arg),
868	>	&(args_info->nbins_orig), &(args_info->nbins_given),
869	>	&(local_args_info.nbins_given), optarg, 0, "100", ARG_INT,
870	>	check_ambiguity, override, 0, 0,
871	>	"nbins", 'b',
872	>	additional_error))
873	>	goto failure;
874	>
875		break;
876	<
876	>	case 'x':       /* number of bins in x axis.  */
877	>
878	>
879	>	if (update_arg( (void *)&(args_info->nbins_x_arg),
880	>	&(args_info->nbins_x_orig), &(args_info->nbins_x_given),
881	>	&(local_args_info.nbins_x_given), optarg, 0, "100", ARG_INT,
882	>	check_ambiguity, override, 0, 0,
883	>	"nbins_x", 'x',
884	>	additional_error))
885	>	goto failure;
886	>
887	>	break;
888	>	case 'y':       /* number of bins in y axis.  */
889	>
890	>
891	>	if (update_arg( (void *)&(args_info->nbins_y_arg),
892	>	&(args_info->nbins_y_orig), &(args_info->nbins_y_given),
893	>	&(local_args_info.nbins_y_given), optarg, 0, "100", ARG_INT,
894	>	check_ambiguity, override, 0, 0,
895	>	"nbins_y", 'y',
896	>	additional_error))
897	>	goto failure;
898	>
899	>	break;
900		case 'a':       /* number of bins for cos(angle).  */
901	<	if (args_info->nanglebins_given)
902	<	{
903	<	fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once\n", CMDLINE_PARSER_PACKAGE);
904	<	clear_args ();
905	<	exit (EXIT_FAILURE);
906	<	}
907	<	args_info->nanglebins_given = 1;
908	<	args_info->nanglebins_arg = strtol (optarg,&stop_char,0);
901	>
902	>
903	>	if (update_arg( (void *)&(args_info->nanglebins_arg),
904	>	&(args_info->nanglebins_orig), &(args_info->nanglebins_given),
905	>	&(local_args_info.nanglebins_given), optarg, 0, "50", ARG_INT,
906	>	check_ambiguity, override, 0, 0,
907	>	"nanglebins", 'a',
908	>	additional_error))
909	>	goto failure;
910	>
911		break;
912	<
913	<	case 'l':       /* maximum length.  */
914	<	if (args_info->length_given)
915	<	{
916	<	fprintf (stderr, "%s: `--length' (`-l') option given more than once\n", CMDLINE_PARSER_PACKAGE);
917	<	clear_args ();
918	<	exit (EXIT_FAILURE);
919	<	}
920	<	args_info->length_given = 1;
921	<	args_info->length_arg = strtod (optarg, NULL);
912	>	case 'c':       /* cutoff radius (rcut).  */
913	>
914	>
915	>	if (update_arg( (void *)&(args_info->rcut_arg),
916	>	&(args_info->rcut_orig), &(args_info->rcut_given),
917	>	&(local_args_info.rcut_given), optarg, 0, 0, ARG_DOUBLE,
918	>	check_ambiguity, override, 0, 0,
919	>	"rcut", 'c',
920	>	additional_error))
921	>	goto failure;
922	>
923		break;
924	+	case 'z':       /* Where to set the zero for the slab_density calculation.  */
925	+
926	+
927	+	if (update_arg( (void *)&(args_info->zoffset_arg),
928	+	&(args_info->zoffset_orig), &(args_info->zoffset_given),
929	+	&(local_args_info.zoffset_given), optarg, 0, "0", ARG_DOUBLE,
930	+	check_ambiguity, override, 0, 0,
931	+	"zoffset", 'z',
932	+	additional_error))
933	+	goto failure;
934	+
935	+	break;
936	+	case 'g':       /* g(r).  */
937	+
938	+	if (args_info->staticProps_group_counter && override)
939	+	reset_group_staticProps (args_info);
940	+	args_info->staticProps_group_counter += 1;
941	+
942	+	if (update_arg( 0 ,
943	+	0 , &(args_info->gofr_given),
944	+	&(local_args_info.gofr_given), optarg, 0, 0, ARG_NO,
945	+	check_ambiguity, override, 0, 0,
946	+	"gofr", 'g',
947	+	additional_error))
948	+	goto failure;
949	+
950	+	break;
951	+	case 'p':       /* p2 order parameter (--sele1 and --sele2 must be specified).  */
952	+
953	+	if (args_info->staticProps_group_counter && override)
954	+	reset_group_staticProps (args_info);
955	+	args_info->staticProps_group_counter += 1;
956	+
957	+	if (update_arg( 0 ,
958	+	0 , &(args_info->p2_given),
959	+	&(local_args_info.p2_given), optarg, 0, 0, ARG_NO,
960	+	check_ambiguity, override, 0, 0,
961	+	"p2", 'p',
962	+	additional_error))
963	+	goto failure;
964	+
965	+	break;
966	+	case 's':       /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
967	+
968	+	if (args_info->staticProps_group_counter && override)
969	+	reset_group_staticProps (args_info);
970	+	args_info->staticProps_group_counter += 1;
971	+
972	+	if (update_arg( 0 ,
973	+	0 , &(args_info->scd_given),
974	+	&(local_args_info.scd_given), optarg, 0, 0, ARG_NO,
975	+	check_ambiguity, override, 0, 0,
976	+	"scd", 's',
977	+	additional_error))
978	+	goto failure;
979	+
980	+	break;
981	+	case 'd':       /* density plot.  */
982	+
983	+	if (args_info->staticProps_group_counter && override)
984	+	reset_group_staticProps (args_info);
985	+	args_info->staticProps_group_counter += 1;
986	+
987	+	if (update_arg( 0 ,
988	+	0 , &(args_info->density_given),
989	+	&(local_args_info.density_given), optarg, 0, 0, ARG_NO,
990	+	check_ambiguity, override, 0, 0,
991	+	"density", 'd',
992	+	additional_error))
993	+	goto failure;
994	+
995	+	break;
996
219	–
997		case 0: /* Long option with no short option */
998	<	/* select first stuntdouble set.  */
999	<	if (strcmp (long_options[option_index].name, "sele1") == 0)
998	>	/* number of bins in z axis.  */
999	>	if (strcmp (long_options[option_index].name, "nbins_z") == 0)
1000		{
1001	<	if (args_info->sele1_given)
1002	<	{
1003	<	fprintf (stderr, "%s: `--sele1' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1004	<	clear_args ();
1005	<	exit (EXIT_FAILURE);
1006	<	}
1007	<	args_info->sele1_given = 1;
1008	<	args_info->sele1_arg = gengetopt_strdup (optarg);
1009	<	break;
1001	>
1002	>
1003	>	if (update_arg( (void *)&(args_info->nbins_z_arg),
1004	>	&(args_info->nbins_z_orig), &(args_info->nbins_z_given),
1005	>	&(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT,
1006	>	check_ambiguity, override, 0, 0,
1007	>	"nbins_z", '-',
1008	>	additional_error))
1009	>	goto failure;
1010	>
1011		}
1012	+	/* maximum length (Defaults to 1/2 smallest length of first frame).  */
1013	+	else if (strcmp (long_options[option_index].name, "length") == 0)
1014	+	{
1015
1016	<	/* select second stuntdouble set.  */
1016	>
1017	>	if (update_arg( (void *)&(args_info->length_arg),
1018	>	&(args_info->length_orig), &(args_info->length_given),
1019	>	&(local_args_info.length_given), optarg, 0, 0, ARG_DOUBLE,
1020	>	check_ambiguity, override, 0, 0,
1021	>	"length", '-',
1022	>	additional_error))
1023	>	goto failure;
1024	>
1025	>	}
1026	>	/* maximum length (Defaults to 1/2 smallest length of first frame).  */
1027	>	else if (strcmp (long_options[option_index].name, "zlength") == 0)
1028	>	{
1029	>
1030	>
1031	>	if (update_arg( (void *)&(args_info->zlength_arg),
1032	>	&(args_info->zlength_orig), &(args_info->zlength_given),
1033	>	&(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1034	>	check_ambiguity, override, 0, 0,
1035	>	"zlength", '-',
1036	>	additional_error))
1037	>	goto failure;
1038	>
1039	>	}
1040	>	/* select the first stuntdouble set.  */
1041	>	else if (strcmp (long_options[option_index].name, "sele1") == 0)
1042	>	{
1043	>
1044	>
1045	>	if (update_arg( (void *)&(args_info->sele1_arg),
1046	>	&(args_info->sele1_orig), &(args_info->sele1_given),
1047	>	&(local_args_info.sele1_given), optarg, 0, 0, ARG_STRING,
1048	>	check_ambiguity, override, 0, 0,
1049	>	"sele1", '-',
1050	>	additional_error))
1051	>	goto failure;
1052	>
1053	>	}
1054	>	/* select the second stuntdouble set.  */
1055		else if (strcmp (long_options[option_index].name, "sele2") == 0)
1056		{
1057	<	if (args_info->sele2_given)
1058	<	{
1059	<	fprintf (stderr, "%s: `--sele2' option given more than once\n", CMDLINE_PARSER_PACKAGE);
1060	<	clear_args ();
1061	<	exit (EXIT_FAILURE);
1062	<	}
1063	<	args_info->sele2_given = 1;
1064	<	args_info->sele2_arg = gengetopt_strdup (optarg);
1065	<	break;
1057	>
1058	>
1059	>	if (update_arg( (void *)&(args_info->sele2_arg),
1060	>	&(args_info->sele2_orig), &(args_info->sele2_given),
1061	>	&(local_args_info.sele2_given), optarg, 0, 0, ARG_STRING,
1062	>	check_ambiguity, override, 0, 0,
1063	>	"sele2", '-',
1064	>	additional_error))
1065	>	goto failure;
1066	>
1067		}
1068	+	/* select the third stuntdouble set.  */
1069	+	else if (strcmp (long_options[option_index].name, "sele3") == 0)
1070	+	{
1071
1072	<	/* g(r).  */
1073	<	else if (strcmp (long_options[option_index].name, "gofr") == 0)
1072	>
1073	>	if (update_arg( (void *)&(args_info->sele3_arg),
1074	>	&(args_info->sele3_orig), &(args_info->sele3_given),
1075	>	&(local_args_info.sele3_given), optarg, 0, 0, ARG_STRING,
1076	>	check_ambiguity, override, 0, 0,
1077	>	"sele3", '-',
1078	>	additional_error))
1079	>	goto failure;
1080	>
1081	>	}
1082	>	/* select reference (use and only use with --gxyz).  */
1083	>	else if (strcmp (long_options[option_index].name, "refsele") == 0)
1084		{
252	–	if (args_info->gofr_given)
253	–	{
254	–	fprintf (stderr, "%s: `--gofr' option given more than once\n", CMDLINE_PARSER_PACKAGE);
255	–	clear_args ();
256	–	exit (EXIT_FAILURE);
257	–	}
258	–	args_info->gofr_given = 1; staticProps_group_counter += 1;
1085
1086	<	break;
1086	>
1087	>	if (update_arg( (void *)&(args_info->refsele_arg),
1088	>	&(args_info->refsele_orig), &(args_info->refsele_given),
1089	>	&(local_args_info.refsele_given), optarg, 0, 0, ARG_STRING,
1090	>	check_ambiguity, override, 0, 0,
1091	>	"refsele", '-',
1092	>	additional_error))
1093	>	goto failure;
1094	>
1095	>	}
1096	>	/* select stunt doubles for center-of-mass reference point.  */
1097	>	else if (strcmp (long_options[option_index].name, "comsele") == 0)
1098	>	{
1099	>
1100	>
1101	>	if (update_arg( (void *)&(args_info->comsele_arg),
1102	>	&(args_info->comsele_orig), &(args_info->comsele_given),
1103	>	&(local_args_info.comsele_given), optarg, 0, 0, ARG_STRING,
1104	>	check_ambiguity, override, 0, 0,
1105	>	"comsele", '-',
1106	>	additional_error))
1107	>	goto failure;
1108	>
1109	>	}
1110	>	/* molecule name.  */
1111	>	else if (strcmp (long_options[option_index].name, "molname") == 0)
1112	>	{
1113	>
1114	>
1115	>	if (update_arg( (void *)&(args_info->molname_arg),
1116	>	&(args_info->molname_orig), &(args_info->molname_given),
1117	>	&(local_args_info.molname_given), optarg, 0, 0, ARG_STRING,
1118	>	check_ambiguity, override, 0, 0,
1119	>	"molname", '-',
1120	>	additional_error))
1121	>	goto failure;
1122	>
1123		}
1124	+	/* begin internal index.  */
1125	+	else if (strcmp (long_options[option_index].name, "begin") == 0)
1126	+	{
1127
1128	+
1129	+	if (update_arg( (void *)&(args_info->begin_arg),
1130	+	&(args_info->begin_orig), &(args_info->begin_given),
1131	+	&(local_args_info.begin_given), optarg, 0, 0, ARG_INT,
1132	+	check_ambiguity, override, 0, 0,
1133	+	"begin", '-',
1134	+	additional_error))
1135	+	goto failure;
1136	+
1137	+	}
1138	+	/* end internal index.  */
1139	+	else if (strcmp (long_options[option_index].name, "end") == 0)
1140	+	{
1141	+
1142	+
1143	+	if (update_arg( (void *)&(args_info->end_arg),
1144	+	&(args_info->end_orig), &(args_info->end_given),
1145	+	&(local_args_info.end_given), optarg, 0, 0, ARG_INT,
1146	+	check_ambiguity, override, 0, 0,
1147	+	"end", '-',
1148	+	additional_error))
1149	+	goto failure;
1150	+
1151	+	}
1152	+	/* nanoparticle radius.  */
1153	+	else if (strcmp (long_options[option_index].name, "radius") == 0)
1154	+	{
1155	+
1156	+
1157	+	if (update_arg( (void *)&(args_info->radius_arg),
1158	+	&(args_info->radius_orig), &(args_info->radius_given),
1159	+	&(local_args_info.radius_given), optarg, 0, 0, ARG_DOUBLE,
1160	+	check_ambiguity, override, 0, 0,
1161	+	"radius", '-',
1162	+	additional_error))
1163	+	goto failure;
1164	+
1165	+	}
1166	+	/* bond order parameter (--rcut must be specified).  */
1167	+	else if (strcmp (long_options[option_index].name, "bo") == 0)
1168	+	{
1169	+
1170	+	if (args_info->staticProps_group_counter && override)
1171	+	reset_group_staticProps (args_info);
1172	+	args_info->staticProps_group_counter += 1;
1173	+
1174	+	if (update_arg( 0 ,
1175	+	0 , &(args_info->bo_given),
1176	+	&(local_args_info.bo_given), optarg, 0, 0, ARG_NO,
1177	+	check_ambiguity, override, 0, 0,
1178	+	"bo", '-',
1179	+	additional_error))
1180	+	goto failure;
1181	+
1182	+	}
1183	+	/* bond order parameter as a function of radius (--rcut must be specified).  */
1184	+	else if (strcmp (long_options[option_index].name, "bor") == 0)
1185	+	{
1186	+
1187	+	if (args_info->staticProps_group_counter && override)
1188	+	reset_group_staticProps (args_info);
1189	+	args_info->staticProps_group_counter += 1;
1190	+
1191	+	if (update_arg( 0 ,
1192	+	0 , &(args_info->bor_given),
1193	+	&(local_args_info.bor_given), optarg, 0, 0, ARG_NO,
1194	+	check_ambiguity, override, 0, 0,
1195	+	"bor", '-',
1196	+	additional_error))
1197	+	goto failure;
1198	+
1199	+	}
1200	+	/* N(theta) bond angle density within (--rcut must be specified).  */
1201	+	else if (strcmp (long_options[option_index].name, "bad") == 0)
1202	+	{
1203	+
1204	+	if (args_info->staticProps_group_counter && override)
1205	+	reset_group_staticProps (args_info);
1206	+	args_info->staticProps_group_counter += 1;
1207	+
1208	+	if (update_arg( 0 ,
1209	+	0 , &(args_info->bad_given),
1210	+	&(local_args_info.bad_given), optarg, 0, 0, ARG_NO,
1211	+	check_ambiguity, override, 0, 0,
1212	+	"bad", '-',
1213	+	additional_error))
1214	+	goto failure;
1215	+
1216	+	}
1217	+	/* g(z).  */
1218	+	else if (strcmp (long_options[option_index].name, "gofz") == 0)
1219	+	{
1220	+
1221	+	if (args_info->staticProps_group_counter && override)
1222	+	reset_group_staticProps (args_info);
1223	+	args_info->staticProps_group_counter += 1;
1224	+
1225	+	if (update_arg( 0 ,
1226	+	0 , &(args_info->gofz_given),
1227	+	&(local_args_info.gofz_given), optarg, 0, 0, ARG_NO,
1228	+	check_ambiguity, override, 0, 0,
1229	+	"gofz", '-',
1230	+	additional_error))
1231	+	goto failure;
1232	+
1233	+	}
1234		/* g(r, cos(theta)).  */
1235		else if (strcmp (long_options[option_index].name, "r_theta") == 0)
1236		{
266	–	if (args_info->r_theta_given)
267	–	{
268	–	fprintf (stderr, "%s: `--r_theta' option given more than once\n", CMDLINE_PARSER_PACKAGE);
269	–	clear_args ();
270	–	exit (EXIT_FAILURE);
271	–	}
272	–	args_info->r_theta_given = 1; staticProps_group_counter += 1;
1237
1238	<	break;
1239	<	}
1238	>	if (args_info->staticProps_group_counter && override)
1239	>	reset_group_staticProps (args_info);
1240	>	args_info->staticProps_group_counter += 1;
1241
1242	+	if (update_arg( 0 ,
1243	+	0 , &(args_info->r_theta_given),
1244	+	&(local_args_info.r_theta_given), optarg, 0, 0, ARG_NO,
1245	+	check_ambiguity, override, 0, 0,
1246	+	"r_theta", '-',
1247	+	additional_error))
1248	+	goto failure;
1249	+
1250	+	}
1251		/* g(r, cos(omega)).  */
1252		else if (strcmp (long_options[option_index].name, "r_omega") == 0)
1253		{
280	–	if (args_info->r_omega_given)
281	–	{
282	–	fprintf (stderr, "%s: `--r_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
283	–	clear_args ();
284	–	exit (EXIT_FAILURE);
285	–	}
286	–	args_info->r_omega_given = 1; staticProps_group_counter += 1;
1254
1255	<	break;
1255	>	if (args_info->staticProps_group_counter && override)
1256	>	reset_group_staticProps (args_info);
1257	>	args_info->staticProps_group_counter += 1;
1258	>
1259	>	if (update_arg( 0 ,
1260	>	0 , &(args_info->r_omega_given),
1261	>	&(local_args_info.r_omega_given), optarg, 0, 0, ARG_NO,
1262	>	check_ambiguity, override, 0, 0,
1263	>	"r_omega", '-',
1264	>	additional_error))
1265	>	goto failure;
1266	>
1267		}
1268	+	/* g(r, z).  */
1269	+	else if (strcmp (long_options[option_index].name, "r_z") == 0)
1270	+	{
1271
1272	+	if (args_info->staticProps_group_counter && override)
1273	+	reset_group_staticProps (args_info);
1274	+	args_info->staticProps_group_counter += 1;
1275	+
1276	+	if (update_arg( 0 ,
1277	+	0 , &(args_info->r_z_given),
1278	+	&(local_args_info.r_z_given), optarg, 0, 0, ARG_NO,
1279	+	check_ambiguity, override, 0, 0,
1280	+	"r_z", '-',
1281	+	additional_error))
1282	+	goto failure;
1283	+
1284	+	}
1285		/* g(cos(theta), cos(omega)).  */
1286		else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
1287		{
294	–	if (args_info->theta_omega_given)
295	–	{
296	–	fprintf (stderr, "%s: `--theta_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE);
297	–	clear_args ();
298	–	exit (EXIT_FAILURE);
299	–	}
300	–	args_info->theta_omega_given = 1; staticProps_group_counter += 1;
1288
1289	<	break;
1290	<	}
1289	>	if (args_info->staticProps_group_counter && override)
1290	>	reset_group_staticProps (args_info);
1291	>	args_info->staticProps_group_counter += 1;
1292
1293	+	if (update_arg( 0 ,
1294	+	0 , &(args_info->theta_omega_given),
1295	+	&(local_args_info.theta_omega_given), optarg, 0, 0, ARG_NO,
1296	+	check_ambiguity, override, 0, 0,
1297	+	"theta_omega", '-',
1298	+	additional_error))
1299	+	goto failure;
1300	+
1301	+	}
1302		/* g(x, y, z).  */
1303	<	else if (strcmp (long_options[option_index].name, "xyz") == 0)
1303	>	else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1304		{
308	–	if (args_info->xyz_given)
309	–	{
310	–	fprintf (stderr, "%s: `--xyz' option given more than once\n", CMDLINE_PARSER_PACKAGE);
311	–	clear_args ();
312	–	exit (EXIT_FAILURE);
313	–	}
314	–	args_info->xyz_given = 1; staticProps_group_counter += 1;
1305
1306	<	break;
1306	>	if (args_info->staticProps_group_counter && override)
1307	>	reset_group_staticProps (args_info);
1308	>	args_info->staticProps_group_counter += 1;
1309	>
1310	>	if (update_arg( 0 ,
1311	>	0 , &(args_info->gxyz_given),
1312	>	&(local_args_info.gxyz_given), optarg, 0, 0, ARG_NO,
1313	>	check_ambiguity, override, 0, 0,
1314	>	"gxyz", '-',
1315	>	additional_error))
1316	>	goto failure;
1317	>
1318		}
1319	+	/* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1320	+	else if (strcmp (long_options[option_index].name, "rp2") == 0)
1321	+	{
1322
1323	<
1323	>	if (args_info->staticProps_group_counter && override)
1324	>	reset_group_staticProps (args_info);
1325	>	args_info->staticProps_group_counter += 1;
1326	>
1327	>	if (update_arg( 0 ,
1328	>	0 , &(args_info->rp2_given),
1329	>	&(local_args_info.rp2_given), optarg, 0, 0, ARG_NO,
1330	>	check_ambiguity, override, 0, 0,
1331	>	"rp2", '-',
1332	>	additional_error))
1333	>	goto failure;
1334	>
1335	>	}
1336	>	/* slab density.  */
1337	>	else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1338	>	{
1339	>
1340	>	if (args_info->staticProps_group_counter && override)
1341	>	reset_group_staticProps (args_info);
1342	>	args_info->staticProps_group_counter += 1;
1343	>
1344	>	if (update_arg( 0 ,
1345	>	0 , &(args_info->slab_density_given),
1346	>	&(local_args_info.slab_density_given), optarg, 0, 0, ARG_NO,
1347	>	check_ambiguity, override, 0, 0,
1348	>	"slab_density", '-',
1349	>	additional_error))
1350	>	goto failure;
1351	>
1352	>	}
1353	>	/* p(cos(theta)).  */
1354	>	else if (strcmp (long_options[option_index].name, "p_angle") == 0)
1355	>	{
1356	>
1357	>	if (args_info->staticProps_group_counter && override)
1358	>	reset_group_staticProps (args_info);
1359	>	args_info->staticProps_group_counter += 1;
1360	>
1361	>	if (update_arg( 0 ,
1362	>	0 , &(args_info->p_angle_given),
1363	>	&(local_args_info.p_angle_given), optarg, 0, 0, ARG_NO,
1364	>	check_ambiguity, override, 0, 0,
1365	>	"p_angle", '-',
1366	>	additional_error))
1367	>	goto failure;
1368	>
1369	>	}
1370	>	/* hxy.  */
1371	>	else if (strcmp (long_options[option_index].name, "hxy") == 0)
1372	>	{
1373	>
1374	>	if (args_info->staticProps_group_counter && override)
1375	>	reset_group_staticProps (args_info);
1376	>	args_info->staticProps_group_counter += 1;
1377	>
1378	>	if (update_arg( 0 ,
1379	>	0 , &(args_info->hxy_given),
1380	>	&(local_args_info.hxy_given), optarg, 0, 0, ARG_NO,
1381	>	check_ambiguity, override, 0, 0,
1382	>	"hxy", '-',
1383	>	additional_error))
1384	>	goto failure;
1385	>
1386	>	}
1387	>	/* rho of R.  */
1388	>	else if (strcmp (long_options[option_index].name, "rho_r") == 0)
1389	>	{
1390	>
1391	>	if (args_info->staticProps_group_counter && override)
1392	>	reset_group_staticProps (args_info);
1393	>	args_info->staticProps_group_counter += 1;
1394	>
1395	>	if (update_arg( 0 ,
1396	>	0 , &(args_info->rho_r_given),
1397	>	&(local_args_info.rho_r_given), optarg, 0, 0, ARG_NO,
1398	>	check_ambiguity, override, 0, 0,
1399	>	"rho_r", '-',
1400	>	additional_error))
1401	>	goto failure;
1402	>
1403	>	}
1404	>	/* hull volume of nanoparticle.  */
1405	>	else if (strcmp (long_options[option_index].name, "hullvol") == 0)
1406	>	{
1407	>
1408	>	if (args_info->staticProps_group_counter && override)
1409	>	reset_group_staticProps (args_info);
1410	>	args_info->staticProps_group_counter += 1;
1411	>
1412	>	if (update_arg( 0 ,
1413	>	0 , &(args_info->hullvol_given),
1414	>	&(local_args_info.hullvol_given), optarg, 0, 0, ARG_NO,
1415	>	check_ambiguity, override, 0, 0,
1416	>	"hullvol", '-',
1417	>	additional_error))
1418	>	goto failure;
1419	>
1420	>	}
1421	>
1422	>	break;
1423		case '?':       /* Invalid option.  */
1424		/* `getopt_long' already printed an error message.  */
1425	<	exit (EXIT_FAILURE);
1425	>	goto failure;
1426
1427		default:        /* bug: option not considered.  */
1428	<	fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c);
1428	>	fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : ""));
1429		abort ();
1430		} /* switch */
1431		} /* while */
1432
1433	<	if ( staticProps_group_counter != 1)
1433	>	if (args_info->staticProps_group_counter > 1)
1434		{
1435	<	fprintf (stderr, "%s: %d options of group staticProps were given. One is required\n", CMDLINE_PARSER_PACKAGE, staticProps_group_counter);
1436	<	missing_required_options = 1;
1435	>	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 : ""));
1436	>	error = 1;
1437		}
1438
1439
1440	<	if (! args_info->input_given)
1440	>
1441	>	if (check_required)
1442		{
1443	<	fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE);
340	<	missing_required_options = 1;
1443	>	error += cmdline_parser_required2 (args_info, argv[0], additional_error);
1444		}
342	–	if (! args_info->length_given)
343	–	{
344	–	fprintf (stderr, "%s: '--length' ('-l') option required\n", CMDLINE_PARSER_PACKAGE);
345	–	missing_required_options = 1;
346	–	}
347	–	if ( missing_required_options )
348	–	exit (EXIT_FAILURE);
1445
1446	+	cmdline_parser_release (&local_args_info);
1447	+
1448	+	if ( error )
1449	+	return (EXIT_FAILURE);
1450	+
1451		return 0;
1452	+
1453	+	failure:
1454	+
1455	+	cmdline_parser_release (&local_args_info);
1456	+	return (EXIT_FAILURE);
1457		}

Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (property svn:keywords):
Revision 310 by tim, Thu Feb 10 18:14:03 2005 UTC vs.
Revision 1445 by chuckv, Tue Jun 8 20:26:50 2010 UTC

#	Line 0 | Line 1
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