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

Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (file contents), Revision 1128 by chuckv, Wed Apr 11 23:27:20 2007 UTC vs.
trunk/src/applications/staticProps/StaticPropsCmd.cpp (file contents), Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 1 | Line 1
1		/*
2	<	File autogenerated by gengetopt version 2.19.1
2	>	File autogenerated by gengetopt version 2.22.4
3		generated with the following command:
4	<	gengetopt -i StaticProps.ggo -F StaticPropsCmd -u
4	>	gengetopt -i StaticProps.ggo -c cpp -F StaticPropsCmd -u
5
6		The developers of gengetopt consider the fixed text that goes in all
7		gengetopt output files to be in the public domain:
#	Line 17 | Line 17
17		#include <stdlib.h>
18		#include <string.h>
19
20	<	#include "getopt.h"
20	>	#ifndef FIX_UNUSED
21	>	#define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */
22	>	#endif
23
24	+	#include <getopt.h>
25	+
26		#include "StaticPropsCmd.h"
27
28		const char *gengetopt_args_info_purpose = "";
#	Line 36 | Line 40 | const char *gengetopt_args_info_help[] = {
40		"  -b, --nbins=INT               number of bins (general purpose)  \n                                  (default=`100')",
41		"  -x, --nbins_x=INT             number of bins in x axis  (default=`100')",
42		"  -y, --nbins_y=INT             number of bins in y axis  (default=`100')",
43	+	"      --nbins_z=INT             number of bins in z axis  (default=`100')",
44		"  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')",
40	–	"      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
45		"  -c, --rcut=DOUBLE             cutoff radius (rcut)",
46	+	"      --dz=DOUBLE               slab width (dz)",
47	+	"      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
48	+	"      --zlength=DOUBLE          maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
49		"  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')",
50		"      --sele1=selection script  select the first stuntdouble set",
51		"      --sele2=selection script  select the second stuntdouble set",
52		"      --sele3=selection script  select the third stuntdouble set",
53		"      --refsele=selection script\n                                select reference (use and only use with --gxyz)",
54	+	"      --comsele=selection script\n                                select stunt doubles for center-of-mass \n                                  reference point",
55		"      --molname=STRING          molecule name",
56		"      --begin=INT               begin internal index",
57		"      --end=INT                 end internal index",
#	Line 51 | Line 59 | const char *gengetopt_args_info_help[] = {
59		"\n Group: staticProps\n   an option of this group is required",
60		"      --bo                      bond order parameter (--rcut must be specified)",
61		"      --bor                     bond order parameter as a function of radius \n                                  (--rcut must be specified)",
62	+	"      --bad                     N(theta) bond angle density within (--rcut must \n                                  be specified)",
63	+	"      --count                   count of molecules matching selection criteria \n                                  (and associated statistics)",
64		"  -g, --gofr                    g(r)",
65	+	"      --gofz                    g(z)",
66		"      --r_theta                 g(r, cos(theta))",
67		"      --r_omega                 g(r, cos(omega))",
68	+	"      --r_z                     g(r, z)",
69		"      --theta_omega             g(cos(theta), cos(omega))",
70		"      --gxyz                    g(x, y, z)",
71	<	"  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)",
71	>	"      --twodgofr                2D g(r) (Slab width --dz must be specified)",
72	>	"  -p, --p2                      p2 order parameter (--sele1 must be specified, \n                                  --sele2 is optional)",
73		"      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)",
74		"  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
75		"  -d, --density                 density plot",
76		"      --slab_density            slab density",
77	+	"      --p_angle                 p(cos(theta))",
78		"      --hxy                     hxy",
79		"      --rho_r                   rho of R",
80	+	"      --angle_r                 angle of R",
81	+	"      --hullvol                 hull volume of nanoparticle",
82	+	"      --rodlength               length of nanorod",
83	+	"  -Q, --tet_param               tetrahedrality order parameter",
84	+	"      --tet_param_z             tetrahedrality order parameter by zbin(--sele1 \n                                  must be specified)",
85		0
86		};
87
88	+	typedef enum {ARG_NO
89	+	, ARG_STRING
90	+	, ARG_INT
91	+	, ARG_DOUBLE
92	+	} cmdline_parser_arg_type;
93	+
94		static
95		void clear_given (struct gengetopt_args_info *args_info);
96		static
97		void clear_args (struct gengetopt_args_info *args_info);
98
99		static int
100	<	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);
100	>	cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info,
101	>	struct cmdline_parser_params *params, const char *additional_error);
102
103		static int
104		cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error);
#	Line 91 | Line 117 | void clear_given (struct gengetopt_args_info *args_inf
117		args_info->nbins_given = 0 ;
118		args_info->nbins_x_given = 0 ;
119		args_info->nbins_y_given = 0 ;
120	+	args_info->nbins_z_given = 0 ;
121		args_info->nanglebins_given = 0 ;
95	–	args_info->length_given = 0 ;
122		args_info->rcut_given = 0 ;
123	+	args_info->dz_given = 0 ;
124	+	args_info->length_given = 0 ;
125	+	args_info->zlength_given = 0 ;
126		args_info->zoffset_given = 0 ;
127		args_info->sele1_given = 0 ;
128		args_info->sele2_given = 0 ;
129		args_info->sele3_given = 0 ;
130		args_info->refsele_given = 0 ;
131	+	args_info->comsele_given = 0 ;
132		args_info->molname_given = 0 ;
133		args_info->begin_given = 0 ;
134		args_info->end_given = 0 ;
135		args_info->radius_given = 0 ;
136		args_info->bo_given = 0 ;
137		args_info->bor_given = 0 ;
138	+	args_info->bad_given = 0 ;
139	+	args_info->count_given = 0 ;
140		args_info->gofr_given = 0 ;
141	+	args_info->gofz_given = 0 ;
142		args_info->r_theta_given = 0 ;
143		args_info->r_omega_given = 0 ;
144	+	args_info->r_z_given = 0 ;
145		args_info->theta_omega_given = 0 ;
146		args_info->gxyz_given = 0 ;
147	+	args_info->twodgofr_given = 0 ;
148		args_info->p2_given = 0 ;
149		args_info->rp2_given = 0 ;
150		args_info->scd_given = 0 ;
151		args_info->density_given = 0 ;
152		args_info->slab_density_given = 0 ;
153	+	args_info->p_angle_given = 0 ;
154		args_info->hxy_given = 0 ;
155		args_info->rho_r_given = 0 ;
156	+	args_info->angle_r_given = 0 ;
157	+	args_info->hullvol_given = 0 ;
158	+	args_info->rodlength_given = 0 ;
159	+	args_info->tet_param_given = 0 ;
160	+	args_info->tet_param_z_given = 0 ;
161		args_info->staticProps_group_counter = 0 ;
162		}
163
164		static
165		void clear_args (struct gengetopt_args_info *args_info)
166		{
167	+	FIX_UNUSED (args_info);
168		args_info->input_arg = NULL;
169		args_info->input_orig = NULL;
170		args_info->output_arg = NULL;
#	Line 135 | Line 177 | void clear_args (struct gengetopt_args_info *args_info
177		args_info->nbins_x_orig = NULL;
178		args_info->nbins_y_arg = 100;
179		args_info->nbins_y_orig = NULL;
180	+	args_info->nbins_z_arg = 100;
181	+	args_info->nbins_z_orig = NULL;
182		args_info->nanglebins_arg = 50;
183		args_info->nanglebins_orig = NULL;
140	–	args_info->length_orig = NULL;
184		args_info->rcut_orig = NULL;
185	+	args_info->dz_orig = NULL;
186	+	args_info->length_orig = NULL;
187	+	args_info->zlength_orig = NULL;
188		args_info->zoffset_arg = 0;
189		args_info->zoffset_orig = NULL;
190		args_info->sele1_arg = NULL;
#	Line 149 | Line 195 | void clear_args (struct gengetopt_args_info *args_info
195		args_info->sele3_orig = NULL;
196		args_info->refsele_arg = NULL;
197		args_info->refsele_orig = NULL;
198	+	args_info->comsele_arg = NULL;
199	+	args_info->comsele_orig = NULL;
200		args_info->molname_arg = NULL;
201		args_info->molname_orig = NULL;
202		args_info->begin_orig = NULL;
#	Line 160 | Line 208 | void init_args_info(struct gengetopt_args_info *args_i
208		static
209		void init_args_info(struct gengetopt_args_info *args_info)
210		{
211	+
212	+
213		args_info->help_help = gengetopt_args_info_help[0] ;
214		args_info->version_help = gengetopt_args_info_help[1] ;
215		args_info->input_help = gengetopt_args_info_help[2] ;
#	Line 168 | Line 218 | void init_args_info(struct gengetopt_args_info *args_i
218		args_info->nbins_help = gengetopt_args_info_help[5] ;
219		args_info->nbins_x_help = gengetopt_args_info_help[6] ;
220		args_info->nbins_y_help = gengetopt_args_info_help[7] ;
221	<	args_info->nanglebins_help = gengetopt_args_info_help[8] ;
222	<	args_info->length_help = gengetopt_args_info_help[9] ;
221	>	args_info->nbins_z_help = gengetopt_args_info_help[8] ;
222	>	args_info->nanglebins_help = gengetopt_args_info_help[9] ;
223		args_info->rcut_help = gengetopt_args_info_help[10] ;
224	<	args_info->zoffset_help = gengetopt_args_info_help[11] ;
225	<	args_info->sele1_help = gengetopt_args_info_help[12] ;
226	<	args_info->sele2_help = gengetopt_args_info_help[13] ;
227	<	args_info->sele3_help = gengetopt_args_info_help[14] ;
228	<	args_info->refsele_help = gengetopt_args_info_help[15] ;
229	<	args_info->molname_help = gengetopt_args_info_help[16] ;
230	<	args_info->begin_help = gengetopt_args_info_help[17] ;
231	<	args_info->end_help = gengetopt_args_info_help[18] ;
232	<	args_info->radius_help = gengetopt_args_info_help[19] ;
233	<	args_info->bo_help = gengetopt_args_info_help[20] ;
234	<	args_info->bor_help = gengetopt_args_info_help[21] ;
235	<	args_info->gofr_help = gengetopt_args_info_help[22] ;
236	<	args_info->r_theta_help = gengetopt_args_info_help[23] ;
237	<	args_info->r_omega_help = gengetopt_args_info_help[24] ;
238	<	args_info->theta_omega_help = gengetopt_args_info_help[25] ;
239	<	args_info->gxyz_help = gengetopt_args_info_help[26] ;
240	<	args_info->p2_help = gengetopt_args_info_help[27] ;
241	<	args_info->rp2_help = gengetopt_args_info_help[28] ;
242	<	args_info->scd_help = gengetopt_args_info_help[29] ;
243	<	args_info->density_help = gengetopt_args_info_help[30] ;
244	<	args_info->slab_density_help = gengetopt_args_info_help[31] ;
245	<	args_info->hxy_help = gengetopt_args_info_help[32] ;
246	<	args_info->rho_r_help = gengetopt_args_info_help[33] ;
224	>	args_info->dz_help = gengetopt_args_info_help[11] ;
225	>	args_info->length_help = gengetopt_args_info_help[12] ;
226	>	args_info->zlength_help = gengetopt_args_info_help[13] ;
227	>	args_info->zoffset_help = gengetopt_args_info_help[14] ;
228	>	args_info->sele1_help = gengetopt_args_info_help[15] ;
229	>	args_info->sele2_help = gengetopt_args_info_help[16] ;
230	>	args_info->sele3_help = gengetopt_args_info_help[17] ;
231	>	args_info->refsele_help = gengetopt_args_info_help[18] ;
232	>	args_info->comsele_help = gengetopt_args_info_help[19] ;
233	>	args_info->molname_help = gengetopt_args_info_help[20] ;
234	>	args_info->begin_help = gengetopt_args_info_help[21] ;
235	>	args_info->end_help = gengetopt_args_info_help[22] ;
236	>	args_info->radius_help = gengetopt_args_info_help[23] ;
237	>	args_info->bo_help = gengetopt_args_info_help[25] ;
238	>	args_info->bor_help = gengetopt_args_info_help[26] ;
239	>	args_info->bad_help = gengetopt_args_info_help[27] ;
240	>	args_info->count_help = gengetopt_args_info_help[28] ;
241	>	args_info->gofr_help = gengetopt_args_info_help[29] ;
242	>	args_info->gofz_help = gengetopt_args_info_help[30] ;
243	>	args_info->r_theta_help = gengetopt_args_info_help[31] ;
244	>	args_info->r_omega_help = gengetopt_args_info_help[32] ;
245	>	args_info->r_z_help = gengetopt_args_info_help[33] ;
246	>	args_info->theta_omega_help = gengetopt_args_info_help[34] ;
247	>	args_info->gxyz_help = gengetopt_args_info_help[35] ;
248	>	args_info->twodgofr_help = gengetopt_args_info_help[36] ;
249	>	args_info->p2_help = gengetopt_args_info_help[37] ;
250	>	args_info->rp2_help = gengetopt_args_info_help[38] ;
251	>	args_info->scd_help = gengetopt_args_info_help[39] ;
252	>	args_info->density_help = gengetopt_args_info_help[40] ;
253	>	args_info->slab_density_help = gengetopt_args_info_help[41] ;
254	>	args_info->p_angle_help = gengetopt_args_info_help[42] ;
255	>	args_info->hxy_help = gengetopt_args_info_help[43] ;
256	>	args_info->rho_r_help = gengetopt_args_info_help[44] ;
257	>	args_info->angle_r_help = gengetopt_args_info_help[45] ;
258	>	args_info->hullvol_help = gengetopt_args_info_help[46] ;
259	>	args_info->rodlength_help = gengetopt_args_info_help[47] ;
260	>	args_info->tet_param_help = gengetopt_args_info_help[48] ;
261	>	args_info->tet_param_z_help = gengetopt_args_info_help[49] ;
262
263		}
264
265		void
266		cmdline_parser_print_version (void)
267		{
268	<	printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
268	>	printf ("%s %s\n",
269	>	(strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE),
270	>	CMDLINE_PARSER_VERSION);
271		}
272
273	<	void
207	<	cmdline_parser_print_help (void)
208	<	{
209	<	int i = 0;
273	>	static void print_help_common(void) {
274		cmdline_parser_print_version ();
275
276		if (strlen(gengetopt_args_info_purpose) > 0)
277		printf("\n%s\n", gengetopt_args_info_purpose);
278
279	<	printf("\n%s\n\n", gengetopt_args_info_usage);
279	>	if (strlen(gengetopt_args_info_usage) > 0)
280	>	printf("\n%s\n", gengetopt_args_info_usage);
281
282	+	printf("\n");
283	+
284		if (strlen(gengetopt_args_info_description) > 0)
285	<	printf("%s\n", gengetopt_args_info_description);
285	>	printf("%s\n\n", gengetopt_args_info_description);
286	>	}
287
288	+	void
289	+	cmdline_parser_print_help (void)
290	+	{
291	+	int i = 0;
292	+	print_help_common();
293		while (gengetopt_args_info_help[i])
294		printf("%s\n", gengetopt_args_info_help[i++]);
295		}
#	Line 228 | Line 301 | cmdline_parser_init (struct gengetopt_args_info *args_
301		clear_args (args_info);
302		init_args_info (args_info);
303
304	<	args_info->inputs = NULL;
304	>	args_info->inputs = 0;
305		args_info->inputs_num = 0;
306		}
307
308	+	void
309	+	cmdline_parser_params_init(struct cmdline_parser_params *params)
310	+	{
311	+	if (params)
312	+	{
313	+	params->override = 0;
314	+	params->initialize = 1;
315	+	params->check_required = 1;
316	+	params->check_ambiguity = 0;
317	+	params->print_errors = 1;
318	+	}
319	+	}
320	+
321	+	struct cmdline_parser_params *
322	+	cmdline_parser_params_create(void)
323	+	{
324	+	struct cmdline_parser_params *params =
325	+	(struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params));
326	+	cmdline_parser_params_init(params);
327	+	return params;
328	+	}
329	+
330		static void
331	<	cmdline_parser_release (struct gengetopt_args_info *args_info)
331	>	free_string_field (char **s)
332		{
333	<
239	<	unsigned int i;
240	<	if (args_info->input_arg)
333	>	if (*s)
334		{
335	<	free (args_info->input_arg); /* free previous argument */
336	<	args_info->input_arg = 0;
244	<	}
245	<	if (args_info->input_orig)
246	<	{
247	<	free (args_info->input_orig); /* free previous argument */
248	<	args_info->input_orig = 0;
249	<	}
250	<	if (args_info->output_arg)
251	<	{
252	<	free (args_info->output_arg); /* free previous argument */
253	<	args_info->output_arg = 0;
254	<	}
255	<	if (args_info->output_orig)
256	<	{
257	<	free (args_info->output_orig); /* free previous argument */
258	<	args_info->output_orig = 0;
259	<	}
260	<	if (args_info->step_orig)
261	<	{
262	<	free (args_info->step_orig); /* free previous argument */
263	<	args_info->step_orig = 0;
264	<	}
265	<	if (args_info->nbins_orig)
266	<	{
267	<	free (args_info->nbins_orig); /* free previous argument */
268	<	args_info->nbins_orig = 0;
269	<	}
270	<	if (args_info->nbins_x_orig)
271	<	{
272	<	free (args_info->nbins_x_orig); /* free previous argument */
273	<	args_info->nbins_x_orig = 0;
274	<	}
275	<	if (args_info->nbins_y_orig)
276	<	{
277	<	free (args_info->nbins_y_orig); /* free previous argument */
278	<	args_info->nbins_y_orig = 0;
279	<	}
280	<	if (args_info->nanglebins_orig)
281	<	{
282	<	free (args_info->nanglebins_orig); /* free previous argument */
283	<	args_info->nanglebins_orig = 0;
284	<	}
285	<	if (args_info->length_orig)
286	<	{
287	<	free (args_info->length_orig); /* free previous argument */
288	<	args_info->length_orig = 0;
289	<	}
290	<	if (args_info->rcut_orig)
291	<	{
292	<	free (args_info->rcut_orig); /* free previous argument */
293	<	args_info->rcut_orig = 0;
294	<	}
295	<	if (args_info->zoffset_orig)
296	<	{
297	<	free (args_info->zoffset_orig); /* free previous argument */
298	<	args_info->zoffset_orig = 0;
335	>	free (*s);
336	>	*s = 0;
337		}
338	<	if (args_info->sele1_arg)
339	<	{
340	<	free (args_info->sele1_arg); /* free previous argument */
341	<	args_info->sele1_arg = 0;
342	<	}
343	<	if (args_info->sele1_orig)
344	<	{
345	<	free (args_info->sele1_orig); /* free previous argument */
346	<	args_info->sele1_orig = 0;
347	<	}
348	<	if (args_info->sele2_arg)
349	<	{
350	<	free (args_info->sele2_arg); /* free previous argument */
351	<	args_info->sele2_arg = 0;
352	<	}
353	<	if (args_info->sele2_orig)
354	<	{
355	<	free (args_info->sele2_orig); /* free previous argument */
356	<	args_info->sele2_orig = 0;
357	<	}
358	<	if (args_info->sele3_arg)
359	<	{
360	<	free (args_info->sele3_arg); /* free previous argument */
361	<	args_info->sele3_arg = 0;
362	<	}
363	<	if (args_info->sele3_orig)
364	<	{
365	<	free (args_info->sele3_orig); /* free previous argument */
366	<	args_info->sele3_orig = 0;
367	<	}
368	<	if (args_info->refsele_arg)
369	<	{
370	<	free (args_info->refsele_arg); /* free previous argument */
371	<	args_info->refsele_arg = 0;
372	<	}
373	<	if (args_info->refsele_orig)
374	<	{
337	<	free (args_info->refsele_orig); /* free previous argument */
338	<	args_info->refsele_orig = 0;
339	<	}
340	<	if (args_info->molname_arg)
341	<	{
342	<	free (args_info->molname_arg); /* free previous argument */
343	<	args_info->molname_arg = 0;
344	<	}
345	<	if (args_info->molname_orig)
346	<	{
347	<	free (args_info->molname_orig); /* free previous argument */
348	<	args_info->molname_orig = 0;
349	<	}
350	<	if (args_info->begin_orig)
351	<	{
352	<	free (args_info->begin_orig); /* free previous argument */
353	<	args_info->begin_orig = 0;
354	<	}
355	<	if (args_info->end_orig)
356	<	{
357	<	free (args_info->end_orig); /* free previous argument */
358	<	args_info->end_orig = 0;
359	<	}
360	<	if (args_info->radius_orig)
361	<	{
362	<	free (args_info->radius_orig); /* free previous argument */
363	<	args_info->radius_orig = 0;
364	<	}
338	>	}
339	>
340	>
341	>	static void
342	>	cmdline_parser_release (struct gengetopt_args_info *args_info)
343	>	{
344	>	unsigned int i;
345	>	free_string_field (&(args_info->input_arg));
346	>	free_string_field (&(args_info->input_orig));
347	>	free_string_field (&(args_info->output_arg));
348	>	free_string_field (&(args_info->output_orig));
349	>	free_string_field (&(args_info->step_orig));
350	>	free_string_field (&(args_info->nbins_orig));
351	>	free_string_field (&(args_info->nbins_x_orig));
352	>	free_string_field (&(args_info->nbins_y_orig));
353	>	free_string_field (&(args_info->nbins_z_orig));
354	>	free_string_field (&(args_info->nanglebins_orig));
355	>	free_string_field (&(args_info->rcut_orig));
356	>	free_string_field (&(args_info->dz_orig));
357	>	free_string_field (&(args_info->length_orig));
358	>	free_string_field (&(args_info->zlength_orig));
359	>	free_string_field (&(args_info->zoffset_orig));
360	>	free_string_field (&(args_info->sele1_arg));
361	>	free_string_field (&(args_info->sele1_orig));
362	>	free_string_field (&(args_info->sele2_arg));
363	>	free_string_field (&(args_info->sele2_orig));
364	>	free_string_field (&(args_info->sele3_arg));
365	>	free_string_field (&(args_info->sele3_orig));
366	>	free_string_field (&(args_info->refsele_arg));
367	>	free_string_field (&(args_info->refsele_orig));
368	>	free_string_field (&(args_info->comsele_arg));
369	>	free_string_field (&(args_info->comsele_orig));
370	>	free_string_field (&(args_info->molname_arg));
371	>	free_string_field (&(args_info->molname_orig));
372	>	free_string_field (&(args_info->begin_orig));
373	>	free_string_field (&(args_info->end_orig));
374	>	free_string_field (&(args_info->radius_orig));
375
376	+
377		for (i = 0; i < args_info->inputs_num; ++i)
378		free (args_info->inputs [i]);
379	<
379	>
380		if (args_info->inputs_num)
381		free (args_info->inputs);
382	<
382	>
383		clear_given (args_info);
384		}
385
386	+
387	+	static void
388	+	write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[])
389	+	{
390	+	FIX_UNUSED (values);
391	+	if (arg) {
392	+	fprintf(outfile, "%s=\"%s\"\n", opt, arg);
393	+	} else {
394	+	fprintf(outfile, "%s\n", opt);
395	+	}
396	+	}
397	+
398	+
399		int
400	+	cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info)
401	+	{
402	+	int i = 0;
403	+
404	+	if (!outfile)
405	+	{
406	+	fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE);
407	+	return EXIT_FAILURE;
408	+	}
409	+
410	+	if (args_info->help_given)
411	+	write_into_file(outfile, "help", 0, 0 );
412	+	if (args_info->version_given)
413	+	write_into_file(outfile, "version", 0, 0 );
414	+	if (args_info->input_given)
415	+	write_into_file(outfile, "input", args_info->input_orig, 0);
416	+	if (args_info->output_given)
417	+	write_into_file(outfile, "output", args_info->output_orig, 0);
418	+	if (args_info->step_given)
419	+	write_into_file(outfile, "step", args_info->step_orig, 0);
420	+	if (args_info->nbins_given)
421	+	write_into_file(outfile, "nbins", args_info->nbins_orig, 0);
422	+	if (args_info->nbins_x_given)
423	+	write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0);
424	+	if (args_info->nbins_y_given)
425	+	write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0);
426	+	if (args_info->nbins_z_given)
427	+	write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
428	+	if (args_info->nanglebins_given)
429	+	write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
430	+	if (args_info->rcut_given)
431	+	write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
432	+	if (args_info->dz_given)
433	+	write_into_file(outfile, "dz", args_info->dz_orig, 0);
434	+	if (args_info->length_given)
435	+	write_into_file(outfile, "length", args_info->length_orig, 0);
436	+	if (args_info->zlength_given)
437	+	write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
438	+	if (args_info->zoffset_given)
439	+	write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
440	+	if (args_info->sele1_given)
441	+	write_into_file(outfile, "sele1", args_info->sele1_orig, 0);
442	+	if (args_info->sele2_given)
443	+	write_into_file(outfile, "sele2", args_info->sele2_orig, 0);
444	+	if (args_info->sele3_given)
445	+	write_into_file(outfile, "sele3", args_info->sele3_orig, 0);
446	+	if (args_info->refsele_given)
447	+	write_into_file(outfile, "refsele", args_info->refsele_orig, 0);
448	+	if (args_info->comsele_given)
449	+	write_into_file(outfile, "comsele", args_info->comsele_orig, 0);
450	+	if (args_info->molname_given)
451	+	write_into_file(outfile, "molname", args_info->molname_orig, 0);
452	+	if (args_info->begin_given)
453	+	write_into_file(outfile, "begin", args_info->begin_orig, 0);
454	+	if (args_info->end_given)
455	+	write_into_file(outfile, "end", args_info->end_orig, 0);
456	+	if (args_info->radius_given)
457	+	write_into_file(outfile, "radius", args_info->radius_orig, 0);
458	+	if (args_info->bo_given)
459	+	write_into_file(outfile, "bo", 0, 0 );
460	+	if (args_info->bor_given)
461	+	write_into_file(outfile, "bor", 0, 0 );
462	+	if (args_info->bad_given)
463	+	write_into_file(outfile, "bad", 0, 0 );
464	+	if (args_info->count_given)
465	+	write_into_file(outfile, "count", 0, 0 );
466	+	if (args_info->gofr_given)
467	+	write_into_file(outfile, "gofr", 0, 0 );
468	+	if (args_info->gofz_given)
469	+	write_into_file(outfile, "gofz", 0, 0 );
470	+	if (args_info->r_theta_given)
471	+	write_into_file(outfile, "r_theta", 0, 0 );
472	+	if (args_info->r_omega_given)
473	+	write_into_file(outfile, "r_omega", 0, 0 );
474	+	if (args_info->r_z_given)
475	+	write_into_file(outfile, "r_z", 0, 0 );
476	+	if (args_info->theta_omega_given)
477	+	write_into_file(outfile, "theta_omega", 0, 0 );
478	+	if (args_info->gxyz_given)
479	+	write_into_file(outfile, "gxyz", 0, 0 );
480	+	if (args_info->twodgofr_given)
481	+	write_into_file(outfile, "twodgofr", 0, 0 );
482	+	if (args_info->p2_given)
483	+	write_into_file(outfile, "p2", 0, 0 );
484	+	if (args_info->rp2_given)
485	+	write_into_file(outfile, "rp2", 0, 0 );
486	+	if (args_info->scd_given)
487	+	write_into_file(outfile, "scd", 0, 0 );
488	+	if (args_info->density_given)
489	+	write_into_file(outfile, "density", 0, 0 );
490	+	if (args_info->slab_density_given)
491	+	write_into_file(outfile, "slab_density", 0, 0 );
492	+	if (args_info->p_angle_given)
493	+	write_into_file(outfile, "p_angle", 0, 0 );
494	+	if (args_info->hxy_given)
495	+	write_into_file(outfile, "hxy", 0, 0 );
496	+	if (args_info->rho_r_given)
497	+	write_into_file(outfile, "rho_r", 0, 0 );
498	+	if (args_info->angle_r_given)
499	+	write_into_file(outfile, "angle_r", 0, 0 );
500	+	if (args_info->hullvol_given)
501	+	write_into_file(outfile, "hullvol", 0, 0 );
502	+	if (args_info->rodlength_given)
503	+	write_into_file(outfile, "rodlength", 0, 0 );
504	+	if (args_info->tet_param_given)
505	+	write_into_file(outfile, "tet_param", 0, 0 );
506	+	if (args_info->tet_param_z_given)
507	+	write_into_file(outfile, "tet_param_z", 0, 0 );
508	+
509	+
510	+	i = EXIT_SUCCESS;
511	+	return i;
512	+	}
513	+
514	+	int
515		cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info)
516		{
517		FILE *outfile;
#	Line 386 | Line 525 | cmdline_parser_file_save(const char *filename, struct
525		return EXIT_FAILURE;
526		}
527
528	<	if (args_info->help_given) {
390	<	fprintf(outfile, "%s\n", "help");
391	<	}
392	<	if (args_info->version_given) {
393	<	fprintf(outfile, "%s\n", "version");
394	<	}
395	<	if (args_info->input_given) {
396	<	if (args_info->input_orig) {
397	<	fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig);
398	<	} else {
399	<	fprintf(outfile, "%s\n", "input");
400	<	}
401	<	}
402	<	if (args_info->output_given) {
403	<	if (args_info->output_orig) {
404	<	fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig);
405	<	} else {
406	<	fprintf(outfile, "%s\n", "output");
407	<	}
408	<	}
409	<	if (args_info->step_given) {
410	<	if (args_info->step_orig) {
411	<	fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig);
412	<	} else {
413	<	fprintf(outfile, "%s\n", "step");
414	<	}
415	<	}
416	<	if (args_info->nbins_given) {
417	<	if (args_info->nbins_orig) {
418	<	fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig);
419	<	} else {
420	<	fprintf(outfile, "%s\n", "nbins");
421	<	}
422	<	}
423	<	if (args_info->nbins_x_given) {
424	<	if (args_info->nbins_x_orig) {
425	<	fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig);
426	<	} else {
427	<	fprintf(outfile, "%s\n", "nbins_x");
428	<	}
429	<	}
430	<	if (args_info->nbins_y_given) {
431	<	if (args_info->nbins_y_orig) {
432	<	fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig);
433	<	} else {
434	<	fprintf(outfile, "%s\n", "nbins_y");
435	<	}
436	<	}
437	<	if (args_info->nanglebins_given) {
438	<	if (args_info->nanglebins_orig) {
439	<	fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig);
440	<	} else {
441	<	fprintf(outfile, "%s\n", "nanglebins");
442	<	}
443	<	}
444	<	if (args_info->length_given) {
445	<	if (args_info->length_orig) {
446	<	fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig);
447	<	} else {
448	<	fprintf(outfile, "%s\n", "length");
449	<	}
450	<	}
451	<	if (args_info->rcut_given) {
452	<	if (args_info->rcut_orig) {
453	<	fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig);
454	<	} else {
455	<	fprintf(outfile, "%s\n", "rcut");
456	<	}
457	<	}
458	<	if (args_info->zoffset_given) {
459	<	if (args_info->zoffset_orig) {
460	<	fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig);
461	<	} else {
462	<	fprintf(outfile, "%s\n", "zoffset");
463	<	}
464	<	}
465	<	if (args_info->sele1_given) {
466	<	if (args_info->sele1_orig) {
467	<	fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig);
468	<	} else {
469	<	fprintf(outfile, "%s\n", "sele1");
470	<	}
471	<	}
472	<	if (args_info->sele2_given) {
473	<	if (args_info->sele2_orig) {
474	<	fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig);
475	<	} else {
476	<	fprintf(outfile, "%s\n", "sele2");
477	<	}
478	<	}
479	<	if (args_info->sele3_given) {
480	<	if (args_info->sele3_orig) {
481	<	fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig);
482	<	} else {
483	<	fprintf(outfile, "%s\n", "sele3");
484	<	}
485	<	}
486	<	if (args_info->refsele_given) {
487	<	if (args_info->refsele_orig) {
488	<	fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig);
489	<	} else {
490	<	fprintf(outfile, "%s\n", "refsele");
491	<	}
492	<	}
493	<	if (args_info->molname_given) {
494	<	if (args_info->molname_orig) {
495	<	fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig);
496	<	} else {
497	<	fprintf(outfile, "%s\n", "molname");
498	<	}
499	<	}
500	<	if (args_info->begin_given) {
501	<	if (args_info->begin_orig) {
502	<	fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig);
503	<	} else {
504	<	fprintf(outfile, "%s\n", "begin");
505	<	}
506	<	}
507	<	if (args_info->end_given) {
508	<	if (args_info->end_orig) {
509	<	fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig);
510	<	} else {
511	<	fprintf(outfile, "%s\n", "end");
512	<	}
513	<	}
514	<	if (args_info->radius_given) {
515	<	if (args_info->radius_orig) {
516	<	fprintf(outfile, "%s=\"%s\"\n", "radius", args_info->radius_orig);
517	<	} else {
518	<	fprintf(outfile, "%s\n", "radius");
519	<	}
520	<	}
521	<	if (args_info->bo_given) {
522	<	fprintf(outfile, "%s\n", "bo");
523	<	}
524	<	if (args_info->bor_given) {
525	<	fprintf(outfile, "%s\n", "bor");
526	<	}
527	<	if (args_info->gofr_given) {
528	<	fprintf(outfile, "%s\n", "gofr");
529	<	}
530	<	if (args_info->r_theta_given) {
531	<	fprintf(outfile, "%s\n", "r_theta");
532	<	}
533	<	if (args_info->r_omega_given) {
534	<	fprintf(outfile, "%s\n", "r_omega");
535	<	}
536	<	if (args_info->theta_omega_given) {
537	<	fprintf(outfile, "%s\n", "theta_omega");
538	<	}
539	<	if (args_info->gxyz_given) {
540	<	fprintf(outfile, "%s\n", "gxyz");
541	<	}
542	<	if (args_info->p2_given) {
543	<	fprintf(outfile, "%s\n", "p2");
544	<	}
545	<	if (args_info->rp2_given) {
546	<	fprintf(outfile, "%s\n", "rp2");
547	<	}
548	<	if (args_info->scd_given) {
549	<	fprintf(outfile, "%s\n", "scd");
550	<	}
551	<	if (args_info->density_given) {
552	<	fprintf(outfile, "%s\n", "density");
553	<	}
554	<	if (args_info->slab_density_given) {
555	<	fprintf(outfile, "%s\n", "slab_density");
556	<	}
557	<	if (args_info->hxy_given) {
558	<	fprintf(outfile, "%s\n", "hxy");
559	<	}
560	<	if (args_info->rho_r_given) {
561	<	fprintf(outfile, "%s\n", "rho_r");
562	<	}
563	<
528	>	i = cmdline_parser_dump(outfile, args_info);
529		fclose (outfile);
530
566	–	i = EXIT_SUCCESS;
531		return i;
532		}
533
#	Line 573 | Line 537 | cmdline_parser_free (struct gengetopt_args_info *args_
537		cmdline_parser_release (args_info);
538		}
539
540	<
577	<	/* gengetopt_strdup() */
578	<	/* strdup.c replacement of strdup, which is not standard */
540	>	/** @brief replacement of strdup, which is not standard */
541		char *
542		gengetopt_strdup (const char *s)
543		{
544	<	char *result = NULL;
544	>	char *result = 0;
545		if (!s)
546		return result;
547
#	Line 591 | Line 553 | static void
553		}
554
555		static void
594	–	reset_group_staticProps(struct gengetopt_args_info *args_info);
595	–
596	–	static void
556		reset_group_staticProps(struct gengetopt_args_info *args_info)
557		{
558		if (! args_info->staticProps_group_counter)
#	Line 601 | Line 560 | reset_group_staticProps(struct gengetopt_args_info *ar
560
561		args_info->bo_given = 0 ;
562		args_info->bor_given = 0 ;
563	+	args_info->bad_given = 0 ;
564	+	args_info->count_given = 0 ;
565		args_info->gofr_given = 0 ;
566	+	args_info->gofz_given = 0 ;
567		args_info->r_theta_given = 0 ;
568		args_info->r_omega_given = 0 ;
569	+	args_info->r_z_given = 0 ;
570		args_info->theta_omega_given = 0 ;
571		args_info->gxyz_given = 0 ;
572	+	args_info->twodgofr_given = 0 ;
573		args_info->p2_given = 0 ;
574		args_info->rp2_given = 0 ;
575		args_info->scd_given = 0 ;
576		args_info->density_given = 0 ;
577		args_info->slab_density_given = 0 ;
578	+	args_info->p_angle_given = 0 ;
579		args_info->hxy_given = 0 ;
580		args_info->rho_r_given = 0 ;
581	+	args_info->angle_r_given = 0 ;
582	+	args_info->hullvol_given = 0 ;
583	+	args_info->rodlength_given = 0 ;
584	+	args_info->tet_param_given = 0 ;
585	+	args_info->tet_param_z_given = 0 ;
586
587		args_info->staticProps_group_counter = 0;
588		}
589
590		int
591	<	cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
591	>	cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info)
592		{
593		return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
594		}
595
596		int
597	<	cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
597	>	cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info,
598	>	struct cmdline_parser_params *params)
599		{
600		int result;
601	+	result = cmdline_parser_internal (argc, argv, args_info, params, 0);
602
603	<	result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL);
603	>	if (result == EXIT_FAILURE)
604	>	{
605	>	cmdline_parser_free (args_info);
606	>	exit (EXIT_FAILURE);
607	>	}
608	>
609	>	return result;
610	>	}
611
612	+	int
613	+	cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
614	+	{
615	+	int result;
616	+	struct cmdline_parser_params params;
617	+
618	+	params.override = override;
619	+	params.initialize = initialize;
620	+	params.check_required = check_required;
621	+	params.check_ambiguity = 0;
622	+	params.print_errors = 1;
623	+
624	+	result = cmdline_parser_internal (argc, argv, args_info, &params, 0);
625	+
626		if (result == EXIT_FAILURE)
627		{
628		cmdline_parser_free (args_info);
#	Line 644 | Line 637 | cmdline_parser_required (struct gengetopt_args_info *a
637		{
638		int result = EXIT_SUCCESS;
639
640	<	if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
640	>	if (cmdline_parser_required2(args_info, prog_name, 0) > 0)
641		result = EXIT_FAILURE;
642
643		if (result == EXIT_FAILURE)
#	Line 660 | Line 653 | cmdline_parser_required2 (struct gengetopt_args_info *
653		cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
654		{
655		int error = 0;
656	+	FIX_UNUSED (additional_error);
657
658		/* checks for required options */
659		if (! args_info->input_given)
#	Line 670 | Line 664 | cmdline_parser_required2 (struct gengetopt_args_info *
664
665		if (args_info->staticProps_group_counter == 0)
666		{
667	<	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 : ""));
667	>	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 : ""));
668		error = 1;
669		}
670
#	Line 678 | Line 672 | cmdline_parser_required2 (struct gengetopt_args_info *
672		/* checks for dependences among options */
673
674		return error;
675	+	}
676	+
677	+
678	+	static char *package_name = 0;
679	+
680	+	/**
681	+	* @brief updates an option
682	+	* @param field the generic pointer to the field to update
683	+	* @param orig_field the pointer to the orig field
684	+	* @param field_given the pointer to the number of occurrence of this option
685	+	* @param prev_given the pointer to the number of occurrence already seen
686	+	* @param value the argument for this option (if null no arg was specified)
687	+	* @param possible_values the possible values for this option (if specified)
688	+	* @param default_value the default value (in case the option only accepts fixed values)
689	+	* @param arg_type the type of this option
690	+	* @param check_ambiguity @see cmdline_parser_params.check_ambiguity
691	+	* @param override @see cmdline_parser_params.override
692	+	* @param no_free whether to free a possible previous value
693	+	* @param multiple_option whether this is a multiple option
694	+	* @param long_opt the corresponding long option
695	+	* @param short_opt the corresponding short option (or '-' if none)
696	+	* @param additional_error possible further error specification
697	+	*/
698	+	static
699	+	int update_arg(void *field, char **orig_field,
700	+	unsigned int *field_given, unsigned int *prev_given,
701	+	char *value, const char *possible_values[],
702	+	const char *default_value,
703	+	cmdline_parser_arg_type arg_type,
704	+	int check_ambiguity, int override,
705	+	int no_free, int multiple_option,
706	+	const char *long_opt, char short_opt,
707	+	const char *additional_error)
708	+	{
709	+	char *stop_char = 0;
710	+	const char *val = value;
711	+	int found;
712	+	char **string_field;
713	+	FIX_UNUSED (field);
714	+
715	+	stop_char = 0;
716	+	found = 0;
717	+
718	+	if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given)))
719	+	{
720	+	if (short_opt != '-')
721	+	fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n",
722	+	package_name, long_opt, short_opt,
723	+	(additional_error ? additional_error : ""));
724	+	else
725	+	fprintf (stderr, "%s: `--%s' option given more than once%s\n",
726	+	package_name, long_opt,
727	+	(additional_error ? additional_error : ""));
728	+	return 1; /* failure */
729	+	}
730	+
731	+	FIX_UNUSED (default_value);
732	+
733	+	if (field_given && *field_given && ! override)
734	+	return 0;
735	+	if (prev_given)
736	+	(*prev_given)++;
737	+	if (field_given)
738	+	(*field_given)++;
739	+	if (possible_values)
740	+	val = possible_values[found];
741	+
742	+	switch(arg_type) {
743	+	case ARG_INT:
744	+	if (val) *((int *)field) = strtol (val, &stop_char, 0);
745	+	break;
746	+	case ARG_DOUBLE:
747	+	if (val) *((double *)field) = strtod (val, &stop_char);
748	+	break;
749	+	case ARG_STRING:
750	+	if (val) {
751	+	string_field = (char **)field;
752	+	if (!no_free && *string_field)
753	+	free (*string_field); /* free previous string */
754	+	*string_field = gengetopt_strdup (val);
755	+	}
756	+	break;
757	+	default:
758	+	break;
759	+	};
760	+
761	+	/* check numeric conversion */
762	+	switch(arg_type) {
763	+	case ARG_INT:
764	+	case ARG_DOUBLE:
765	+	if (val && !(stop_char && *stop_char == '\0')) {
766	+	fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val);
767	+	return 1; /* failure */
768	+	}
769	+	break;
770	+	default:
771	+	;
772	+	};
773	+
774	+	/* store the original value */
775	+	switch(arg_type) {
776	+	case ARG_NO:
777	+	break;
778	+	default:
779	+	if (value && orig_field) {
780	+	if (no_free) {
781	+	*orig_field = value;
782	+	} else {
783	+	if (*orig_field)
784	+	free (*orig_field); /* free previous string */
785	+	*orig_field = gengetopt_strdup (value);
786	+	}
787	+	}
788	+	};
789	+
790	+	return 0; /* OK */
791		}
792
793	+
794		int
795	<	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)
795	>	cmdline_parser_internal (
796	>	int argc, char **argv, struct gengetopt_args_info *args_info,
797	>	struct cmdline_parser_params *params, const char *additional_error)
798		{
799		int c;        /* Character of the parsed option.  */
800
801		int error = 0;
802		struct gengetopt_args_info local_args_info;
803	+
804	+	int override;
805	+	int initialize;
806	+	int check_required;
807	+	int check_ambiguity;
808	+
809	+	package_name = argv[0];
810	+
811	+	override = params->override;
812	+	initialize = params->initialize;
813	+	check_required = params->check_required;
814	+	check_ambiguity = params->check_ambiguity;
815
816		if (initialize)
817		cmdline_parser_init (args_info);
#	Line 695 | Line 820 | cmdline_parser_internal (int argc, char * const *argv,
820
821		optarg = 0;
822		optind = 0;
823	<	opterr = 1;
823	>	opterr = params->print_errors;
824		optopt = '?';
825
826		while (1)
827		{
828		int option_index = 0;
704	–	char *stop_char;
829
830		static struct option long_options[] = {
831		{ "help",       0, NULL, 'h' },
#	Line 712 | Line 836 | cmdline_parser_internal (int argc, char * const *argv,
836		{ "nbins",      1, NULL, 'b' },
837		{ "nbins_x",    1, NULL, 'x' },
838		{ "nbins_y",    1, NULL, 'y' },
839	+	{ "nbins_z",    1, NULL, 0 },
840		{ "nanglebins", 1, NULL, 'a' },
716	–	{ "length",     1, NULL, 0 },
841		{ "rcut",       1, NULL, 'c' },
842	+	{ "dz", 1, NULL, 0 },
843	+	{ "length",     1, NULL, 0 },
844	+	{ "zlength",    1, NULL, 0 },
845		{ "zoffset",    1, NULL, 'z' },
846		{ "sele1",      1, NULL, 0 },
847		{ "sele2",      1, NULL, 0 },
848		{ "sele3",      1, NULL, 0 },
849		{ "refsele",    1, NULL, 0 },
850	+	{ "comsele",    1, NULL, 0 },
851		{ "molname",    1, NULL, 0 },
852		{ "begin",      1, NULL, 0 },
853		{ "end",        1, NULL, 0 },
854		{ "radius",     1, NULL, 0 },
855		{ "bo", 0, NULL, 0 },
856		{ "bor",        0, NULL, 0 },
857	+	{ "bad",        0, NULL, 0 },
858	+	{ "count",      0, NULL, 0 },
859		{ "gofr",       0, NULL, 'g' },
860	+	{ "gofz",       0, NULL, 0 },
861		{ "r_theta",    0, NULL, 0 },
862		{ "r_omega",    0, NULL, 0 },
863	+	{ "r_z",        0, NULL, 0 },
864		{ "theta_omega",        0, NULL, 0 },
865		{ "gxyz",       0, NULL, 0 },
866	+	{ "twodgofr",   0, NULL, 0 },
867		{ "p2", 0, NULL, 'p' },
868		{ "rp2",        0, NULL, 0 },
869		{ "scd",        0, NULL, 's' },
870		{ "density",    0, NULL, 'd' },
871		{ "slab_density",       0, NULL, 0 },
872	+	{ "p_angle",    0, NULL, 0 },
873		{ "hxy",        0, NULL, 0 },
874		{ "rho_r",      0, NULL, 0 },
875	<	{ NULL, 0, NULL, 0 }
875	>	{ "angle_r",    0, NULL, 0 },
876	>	{ "hullvol",    0, NULL, 0 },
877	>	{ "rodlength",  0, NULL, 0 },
878	>	{ "tet_param",  0, NULL, 'Q' },
879	>	{ "tet_param_z",        0, NULL, 0 },
880	>	{ 0,  0, 0, 0 }
881		};
882
883	<	stop_char = 0;
745	<	c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index);
883	>	c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index);
884
885		if (c == -1) break;       /* Exit from `while (1)' loop.  */
886
#	Line 759 | Line 897 | cmdline_parser_internal (int argc, char * const *argv,
897		exit (EXIT_SUCCESS);
898
899		case 'i':       /* input dump file.  */
900	<	if (local_args_info.input_given)
901	<	{
902	<	fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
903	<	goto failure;
904	<	}
905	<	if (args_info->input_given && ! override)
906	<	continue;
907	<	local_args_info.input_given = 1;
908	<	args_info->input_given = 1;
909	<	if (args_info->input_arg)
772	<	free (args_info->input_arg); /* free previous string */
773	<	args_info->input_arg = gengetopt_strdup (optarg);
774	<	if (args_info->input_orig)
775	<	free (args_info->input_orig); /* free previous string */
776	<	args_info->input_orig = gengetopt_strdup (optarg);
900	>
901	>
902	>	if (update_arg( (void *)&(args_info->input_arg),
903	>	&(args_info->input_orig), &(args_info->input_given),
904	>	&(local_args_info.input_given), optarg, 0, 0, ARG_STRING,
905	>	check_ambiguity, override, 0, 0,
906	>	"input", 'i',
907	>	additional_error))
908	>	goto failure;
909	>
910		break;
778	–
911		case 'o':       /* output file name.  */
912	<	if (local_args_info.output_given)
913	<	{
914	<	fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
915	<	goto failure;
916	<	}
917	<	if (args_info->output_given && ! override)
918	<	continue;
919	<	local_args_info.output_given = 1;
920	<	args_info->output_given = 1;
921	<	if (args_info->output_arg)
790	<	free (args_info->output_arg); /* free previous string */
791	<	args_info->output_arg = gengetopt_strdup (optarg);
792	<	if (args_info->output_orig)
793	<	free (args_info->output_orig); /* free previous string */
794	<	args_info->output_orig = gengetopt_strdup (optarg);
912	>
913	>
914	>	if (update_arg( (void *)&(args_info->output_arg),
915	>	&(args_info->output_orig), &(args_info->output_given),
916	>	&(local_args_info.output_given), optarg, 0, 0, ARG_STRING,
917	>	check_ambiguity, override, 0, 0,
918	>	"output", 'o',
919	>	additional_error))
920	>	goto failure;
921	>
922		break;
796	–
923		case 'n':       /* process every n frame.  */
924	<	if (local_args_info.step_given)
925	<	{
926	<	fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
927	<	goto failure;
928	<	}
929	<	if (args_info->step_given && ! override)
930	<	continue;
931	<	local_args_info.step_given = 1;
806	<	args_info->step_given = 1;
807	<	args_info->step_arg = strtol (optarg, &stop_char, 0);
808	<	if (!(stop_char && *stop_char == '\0')) {
809	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
924	>
925	>
926	>	if (update_arg( (void *)&(args_info->step_arg),
927	>	&(args_info->step_orig), &(args_info->step_given),
928	>	&(local_args_info.step_given), optarg, 0, "1", ARG_INT,
929	>	check_ambiguity, override, 0, 0,
930	>	"step", 'n',
931	>	additional_error))
932		goto failure;
933	<	}
812	<	if (args_info->step_orig)
813	<	free (args_info->step_orig); /* free previous string */
814	<	args_info->step_orig = gengetopt_strdup (optarg);
933	>
934		break;
816	–
935		case 'b':       /* number of bins (general purpose).  */
936	<	if (local_args_info.nbins_given)
937	<	{
938	<	fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
939	<	goto failure;
940	<	}
941	<	if (args_info->nbins_given && ! override)
942	<	continue;
943	<	local_args_info.nbins_given = 1;
826	<	args_info->nbins_given = 1;
827	<	args_info->nbins_arg = strtol (optarg, &stop_char, 0);
828	<	if (!(stop_char && *stop_char == '\0')) {
829	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
936	>
937	>
938	>	if (update_arg( (void *)&(args_info->nbins_arg),
939	>	&(args_info->nbins_orig), &(args_info->nbins_given),
940	>	&(local_args_info.nbins_given), optarg, 0, "100", ARG_INT,
941	>	check_ambiguity, override, 0, 0,
942	>	"nbins", 'b',
943	>	additional_error))
944		goto failure;
945	<	}
832	<	if (args_info->nbins_orig)
833	<	free (args_info->nbins_orig); /* free previous string */
834	<	args_info->nbins_orig = gengetopt_strdup (optarg);
945	>
946		break;
836	–
947		case 'x':       /* number of bins in x axis.  */
948	<	if (local_args_info.nbins_x_given)
949	<	{
950	<	fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
951	<	goto failure;
952	<	}
953	<	if (args_info->nbins_x_given && ! override)
954	<	continue;
955	<	local_args_info.nbins_x_given = 1;
846	<	args_info->nbins_x_given = 1;
847	<	args_info->nbins_x_arg = strtol (optarg, &stop_char, 0);
848	<	if (!(stop_char && *stop_char == '\0')) {
849	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
948	>
949	>
950	>	if (update_arg( (void *)&(args_info->nbins_x_arg),
951	>	&(args_info->nbins_x_orig), &(args_info->nbins_x_given),
952	>	&(local_args_info.nbins_x_given), optarg, 0, "100", ARG_INT,
953	>	check_ambiguity, override, 0, 0,
954	>	"nbins_x", 'x',
955	>	additional_error))
956		goto failure;
957	<	}
852	<	if (args_info->nbins_x_orig)
853	<	free (args_info->nbins_x_orig); /* free previous string */
854	<	args_info->nbins_x_orig = gengetopt_strdup (optarg);
957	>
958		break;
856	–
959		case 'y':       /* number of bins in y axis.  */
960	<	if (local_args_info.nbins_y_given)
961	<	{
962	<	fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
963	<	goto failure;
964	<	}
965	<	if (args_info->nbins_y_given && ! override)
966	<	continue;
967	<	local_args_info.nbins_y_given = 1;
866	<	args_info->nbins_y_given = 1;
867	<	args_info->nbins_y_arg = strtol (optarg, &stop_char, 0);
868	<	if (!(stop_char && *stop_char == '\0')) {
869	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
960	>
961	>
962	>	if (update_arg( (void *)&(args_info->nbins_y_arg),
963	>	&(args_info->nbins_y_orig), &(args_info->nbins_y_given),
964	>	&(local_args_info.nbins_y_given), optarg, 0, "100", ARG_INT,
965	>	check_ambiguity, override, 0, 0,
966	>	"nbins_y", 'y',
967	>	additional_error))
968		goto failure;
969	<	}
872	<	if (args_info->nbins_y_orig)
873	<	free (args_info->nbins_y_orig); /* free previous string */
874	<	args_info->nbins_y_orig = gengetopt_strdup (optarg);
969	>
970		break;
876	–
971		case 'a':       /* number of bins for cos(angle).  */
972	<	if (local_args_info.nanglebins_given)
973	<	{
974	<	fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
975	<	goto failure;
976	<	}
977	<	if (args_info->nanglebins_given && ! override)
978	<	continue;
979	<	local_args_info.nanglebins_given = 1;
886	<	args_info->nanglebins_given = 1;
887	<	args_info->nanglebins_arg = strtol (optarg, &stop_char, 0);
888	<	if (!(stop_char && *stop_char == '\0')) {
889	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
972	>
973	>
974	>	if (update_arg( (void *)&(args_info->nanglebins_arg),
975	>	&(args_info->nanglebins_orig), &(args_info->nanglebins_given),
976	>	&(local_args_info.nanglebins_given), optarg, 0, "50", ARG_INT,
977	>	check_ambiguity, override, 0, 0,
978	>	"nanglebins", 'a',
979	>	additional_error))
980		goto failure;
981	<	}
892	<	if (args_info->nanglebins_orig)
893	<	free (args_info->nanglebins_orig); /* free previous string */
894	<	args_info->nanglebins_orig = gengetopt_strdup (optarg);
981	>
982		break;
896	–
983		case 'c':       /* cutoff radius (rcut).  */
984	<	if (local_args_info.rcut_given)
985	<	{
986	<	fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
987	<	goto failure;
988	<	}
989	<	if (args_info->rcut_given && ! override)
990	<	continue;
991	<	local_args_info.rcut_given = 1;
906	<	args_info->rcut_given = 1;
907	<	args_info->rcut_arg = strtod (optarg, &stop_char);
908	<	if (!(stop_char && *stop_char == '\0')) {
909	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
984	>
985	>
986	>	if (update_arg( (void *)&(args_info->rcut_arg),
987	>	&(args_info->rcut_orig), &(args_info->rcut_given),
988	>	&(local_args_info.rcut_given), optarg, 0, 0, ARG_DOUBLE,
989	>	check_ambiguity, override, 0, 0,
990	>	"rcut", 'c',
991	>	additional_error))
992		goto failure;
993	<	}
912	<	if (args_info->rcut_orig)
913	<	free (args_info->rcut_orig); /* free previous string */
914	<	args_info->rcut_orig = gengetopt_strdup (optarg);
993	>
994		break;
916	–
995		case 'z':       /* Where to set the zero for the slab_density calculation.  */
996	<	if (local_args_info.zoffset_given)
997	<	{
998	<	fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
999	<	goto failure;
1000	<	}
1001	<	if (args_info->zoffset_given && ! override)
1002	<	continue;
1003	<	local_args_info.zoffset_given = 1;
926	<	args_info->zoffset_given = 1;
927	<	args_info->zoffset_arg = strtod (optarg, &stop_char);
928	<	if (!(stop_char && *stop_char == '\0')) {
929	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
996	>
997	>
998	>	if (update_arg( (void *)&(args_info->zoffset_arg),
999	>	&(args_info->zoffset_orig), &(args_info->zoffset_given),
1000	>	&(local_args_info.zoffset_given), optarg, 0, "0", ARG_DOUBLE,
1001	>	check_ambiguity, override, 0, 0,
1002	>	"zoffset", 'z',
1003	>	additional_error))
1004		goto failure;
1005	<	}
932	<	if (args_info->zoffset_orig)
933	<	free (args_info->zoffset_orig); /* free previous string */
934	<	args_info->zoffset_orig = gengetopt_strdup (optarg);
1005	>
1006		break;
936	–
1007		case 'g':       /* g(r).  */
1008	<	if (local_args_info.gofr_given)
939	<	{
940	<	fprintf (stderr, "%s: `--gofr' (`-g') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
941	<	goto failure;
942	<	}
943	<	if (args_info->gofr_given && ! override)
944	<	continue;
945	<	local_args_info.gofr_given = 1;
946	<	args_info->gofr_given = 1;
1008	>
1009		if (args_info->staticProps_group_counter && override)
1010		reset_group_staticProps (args_info);
1011		args_info->staticProps_group_counter += 1;
1012	+
1013	+	if (update_arg( 0 ,
1014	+	0 , &(args_info->gofr_given),
1015	+	&(local_args_info.gofr_given), optarg, 0, 0, ARG_NO,
1016	+	check_ambiguity, override, 0, 0,
1017	+	"gofr", 'g',
1018	+	additional_error))
1019	+	goto failure;
1020	+
1021		break;
1022	<
1023	<	case 'p':       /* p2 order parameter (--sele1 and --sele2 must be specified).  */
953	<	if (local_args_info.p2_given)
954	<	{
955	<	fprintf (stderr, "%s: `--p2' (`-p') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
956	<	goto failure;
957	<	}
958	<	if (args_info->p2_given && ! override)
959	<	continue;
960	<	local_args_info.p2_given = 1;
961	<	args_info->p2_given = 1;
1022	>	case 'p':       /* p2 order parameter (--sele1 must be specified, --sele2 is optional).  */
1023	>
1024		if (args_info->staticProps_group_counter && override)
1025		reset_group_staticProps (args_info);
1026		args_info->staticProps_group_counter += 1;
1027	+
1028	+	if (update_arg( 0 ,
1029	+	0 , &(args_info->p2_given),
1030	+	&(local_args_info.p2_given), optarg, 0, 0, ARG_NO,
1031	+	check_ambiguity, override, 0, 0,
1032	+	"p2", 'p',
1033	+	additional_error))
1034	+	goto failure;
1035	+
1036		break;
966	–
1037		case 's':       /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
1038	<	if (local_args_info.scd_given)
969	<	{
970	<	fprintf (stderr, "%s: `--scd' (`-s') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
971	<	goto failure;
972	<	}
973	<	if (args_info->scd_given && ! override)
974	<	continue;
975	<	local_args_info.scd_given = 1;
976	<	args_info->scd_given = 1;
1038	>
1039		if (args_info->staticProps_group_counter && override)
1040		reset_group_staticProps (args_info);
1041		args_info->staticProps_group_counter += 1;
1042	+
1043	+	if (update_arg( 0 ,
1044	+	0 , &(args_info->scd_given),
1045	+	&(local_args_info.scd_given), optarg, 0, 0, ARG_NO,
1046	+	check_ambiguity, override, 0, 0,
1047	+	"scd", 's',
1048	+	additional_error))
1049	+	goto failure;
1050	+
1051		break;
981	–
1052		case 'd':       /* density plot.  */
1053	<	if (local_args_info.density_given)
984	<	{
985	<	fprintf (stderr, "%s: `--density' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
986	<	goto failure;
987	<	}
988	<	if (args_info->density_given && ! override)
989	<	continue;
990	<	local_args_info.density_given = 1;
991	<	args_info->density_given = 1;
1053	>
1054		if (args_info->staticProps_group_counter && override)
1055		reset_group_staticProps (args_info);
1056		args_info->staticProps_group_counter += 1;
1057	+
1058	+	if (update_arg( 0 ,
1059	+	0 , &(args_info->density_given),
1060	+	&(local_args_info.density_given), optarg, 0, 0, ARG_NO,
1061	+	check_ambiguity, override, 0, 0,
1062	+	"density", 'd',
1063	+	additional_error))
1064	+	goto failure;
1065	+
1066		break;
1067	+	case 'Q':       /* tetrahedrality order parameter.  */
1068	+
1069	+	if (args_info->staticProps_group_counter && override)
1070	+	reset_group_staticProps (args_info);
1071	+	args_info->staticProps_group_counter += 1;
1072	+
1073	+	if (update_arg( 0 ,
1074	+	0 , &(args_info->tet_param_given),
1075	+	&(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO,
1076	+	check_ambiguity, override, 0, 0,
1077	+	"tet_param", 'Q',
1078	+	additional_error))
1079	+	goto failure;
1080	+
1081	+	break;
1082
997	–
1083		case 0: /* Long option with no short option */
1084	+	/* number of bins in z axis.  */
1085	+	if (strcmp (long_options[option_index].name, "nbins_z") == 0)
1086	+	{
1087	+
1088	+
1089	+	if (update_arg( (void *)&(args_info->nbins_z_arg),
1090	+	&(args_info->nbins_z_orig), &(args_info->nbins_z_given),
1091	+	&(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT,
1092	+	check_ambiguity, override, 0, 0,
1093	+	"nbins_z", '-',
1094	+	additional_error))
1095	+	goto failure;
1096	+
1097	+	}
1098	+	/* slab width (dz).  */
1099	+	else if (strcmp (long_options[option_index].name, "dz") == 0)
1100	+	{
1101	+
1102	+
1103	+	if (update_arg( (void *)&(args_info->dz_arg),
1104	+	&(args_info->dz_orig), &(args_info->dz_given),
1105	+	&(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE,
1106	+	check_ambiguity, override, 0, 0,
1107	+	"dz", '-',
1108	+	additional_error))
1109	+	goto failure;
1110	+
1111	+	}
1112		/* maximum length (Defaults to 1/2 smallest length of first frame).  */
1113	<	if (strcmp (long_options[option_index].name, "length") == 0)
1113	>	else if (strcmp (long_options[option_index].name, "length") == 0)
1114		{
1115	<	if (local_args_info.length_given)
1116	<	{
1117	<	fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1118	<	goto failure;
1119	<	}
1120	<	if (args_info->length_given && ! override)
1121	<	continue;
1122	<	local_args_info.length_given = 1;
1010	<	args_info->length_given = 1;
1011	<	args_info->length_arg = strtod (optarg, &stop_char);
1012	<	if (!(stop_char && *stop_char == '\0')) {
1013	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1115	>
1116	>
1117	>	if (update_arg( (void *)&(args_info->length_arg),
1118	>	&(args_info->length_orig), &(args_info->length_given),
1119	>	&(local_args_info.length_given), optarg, 0, 0, ARG_DOUBLE,
1120	>	check_ambiguity, override, 0, 0,
1121	>	"length", '-',
1122	>	additional_error))
1123		goto failure;
1124	<	}
1016	<	if (args_info->length_orig)
1017	<	free (args_info->length_orig); /* free previous string */
1018	<	args_info->length_orig = gengetopt_strdup (optarg);
1124	>
1125		}
1126	+	/* maximum length (Defaults to 1/2 smallest length of first frame).  */
1127	+	else if (strcmp (long_options[option_index].name, "zlength") == 0)
1128	+	{
1129	+
1130	+
1131	+	if (update_arg( (void *)&(args_info->zlength_arg),
1132	+	&(args_info->zlength_orig), &(args_info->zlength_given),
1133	+	&(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1134	+	check_ambiguity, override, 0, 0,
1135	+	"zlength", '-',
1136	+	additional_error))
1137	+	goto failure;
1138	+
1139	+	}
1140		/* select the first stuntdouble set.  */
1141		else if (strcmp (long_options[option_index].name, "sele1") == 0)
1142		{
1143	<	if (local_args_info.sele1_given)
1144	<	{
1145	<	fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1146	<	goto failure;
1147	<	}
1148	<	if (args_info->sele1_given && ! override)
1149	<	continue;
1150	<	local_args_info.sele1_given = 1;
1151	<	args_info->sele1_given = 1;
1152	<	if (args_info->sele1_arg)
1033	<	free (args_info->sele1_arg); /* free previous string */
1034	<	args_info->sele1_arg = gengetopt_strdup (optarg);
1035	<	if (args_info->sele1_orig)
1036	<	free (args_info->sele1_orig); /* free previous string */
1037	<	args_info->sele1_orig = gengetopt_strdup (optarg);
1143	>
1144	>
1145	>	if (update_arg( (void *)&(args_info->sele1_arg),
1146	>	&(args_info->sele1_orig), &(args_info->sele1_given),
1147	>	&(local_args_info.sele1_given), optarg, 0, 0, ARG_STRING,
1148	>	check_ambiguity, override, 0, 0,
1149	>	"sele1", '-',
1150	>	additional_error))
1151	>	goto failure;
1152	>
1153		}
1154		/* select the second stuntdouble set.  */
1155		else if (strcmp (long_options[option_index].name, "sele2") == 0)
1156		{
1157	<	if (local_args_info.sele2_given)
1158	<	{
1159	<	fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1160	<	goto failure;
1161	<	}
1162	<	if (args_info->sele2_given && ! override)
1163	<	continue;
1164	<	local_args_info.sele2_given = 1;
1165	<	args_info->sele2_given = 1;
1166	<	if (args_info->sele2_arg)
1052	<	free (args_info->sele2_arg); /* free previous string */
1053	<	args_info->sele2_arg = gengetopt_strdup (optarg);
1054	<	if (args_info->sele2_orig)
1055	<	free (args_info->sele2_orig); /* free previous string */
1056	<	args_info->sele2_orig = gengetopt_strdup (optarg);
1157	>
1158	>
1159	>	if (update_arg( (void *)&(args_info->sele2_arg),
1160	>	&(args_info->sele2_orig), &(args_info->sele2_given),
1161	>	&(local_args_info.sele2_given), optarg, 0, 0, ARG_STRING,
1162	>	check_ambiguity, override, 0, 0,
1163	>	"sele2", '-',
1164	>	additional_error))
1165	>	goto failure;
1166	>
1167		}
1168		/* select the third stuntdouble set.  */
1169		else if (strcmp (long_options[option_index].name, "sele3") == 0)
1170		{
1171	<	if (local_args_info.sele3_given)
1172	<	{
1173	<	fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1174	<	goto failure;
1175	<	}
1176	<	if (args_info->sele3_given && ! override)
1177	<	continue;
1178	<	local_args_info.sele3_given = 1;
1179	<	args_info->sele3_given = 1;
1180	<	if (args_info->sele3_arg)
1071	<	free (args_info->sele3_arg); /* free previous string */
1072	<	args_info->sele3_arg = gengetopt_strdup (optarg);
1073	<	if (args_info->sele3_orig)
1074	<	free (args_info->sele3_orig); /* free previous string */
1075	<	args_info->sele3_orig = gengetopt_strdup (optarg);
1171	>
1172	>
1173	>	if (update_arg( (void *)&(args_info->sele3_arg),
1174	>	&(args_info->sele3_orig), &(args_info->sele3_given),
1175	>	&(local_args_info.sele3_given), optarg, 0, 0, ARG_STRING,
1176	>	check_ambiguity, override, 0, 0,
1177	>	"sele3", '-',
1178	>	additional_error))
1179	>	goto failure;
1180	>
1181		}
1182		/* select reference (use and only use with --gxyz).  */
1183		else if (strcmp (long_options[option_index].name, "refsele") == 0)
1184		{
1185	<	if (local_args_info.refsele_given)
1186	<	{
1187	<	fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1188	<	goto failure;
1189	<	}
1190	<	if (args_info->refsele_given && ! override)
1191	<	continue;
1192	<	local_args_info.refsele_given = 1;
1193	<	args_info->refsele_given = 1;
1194	<	if (args_info->refsele_arg)
1090	<	free (args_info->refsele_arg); /* free previous string */
1091	<	args_info->refsele_arg = gengetopt_strdup (optarg);
1092	<	if (args_info->refsele_orig)
1093	<	free (args_info->refsele_orig); /* free previous string */
1094	<	args_info->refsele_orig = gengetopt_strdup (optarg);
1185	>
1186	>
1187	>	if (update_arg( (void *)&(args_info->refsele_arg),
1188	>	&(args_info->refsele_orig), &(args_info->refsele_given),
1189	>	&(local_args_info.refsele_given), optarg, 0, 0, ARG_STRING,
1190	>	check_ambiguity, override, 0, 0,
1191	>	"refsele", '-',
1192	>	additional_error))
1193	>	goto failure;
1194	>
1195		}
1196	+	/* select stunt doubles for center-of-mass reference point.  */
1197	+	else if (strcmp (long_options[option_index].name, "comsele") == 0)
1198	+	{
1199	+
1200	+
1201	+	if (update_arg( (void *)&(args_info->comsele_arg),
1202	+	&(args_info->comsele_orig), &(args_info->comsele_given),
1203	+	&(local_args_info.comsele_given), optarg, 0, 0, ARG_STRING,
1204	+	check_ambiguity, override, 0, 0,
1205	+	"comsele", '-',
1206	+	additional_error))
1207	+	goto failure;
1208	+
1209	+	}
1210		/* molecule name.  */
1211		else if (strcmp (long_options[option_index].name, "molname") == 0)
1212		{
1213	<	if (local_args_info.molname_given)
1214	<	{
1215	<	fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1216	<	goto failure;
1217	<	}
1218	<	if (args_info->molname_given && ! override)
1219	<	continue;
1220	<	local_args_info.molname_given = 1;
1221	<	args_info->molname_given = 1;
1222	<	if (args_info->molname_arg)
1109	<	free (args_info->molname_arg); /* free previous string */
1110	<	args_info->molname_arg = gengetopt_strdup (optarg);
1111	<	if (args_info->molname_orig)
1112	<	free (args_info->molname_orig); /* free previous string */
1113	<	args_info->molname_orig = gengetopt_strdup (optarg);
1213	>
1214	>
1215	>	if (update_arg( (void *)&(args_info->molname_arg),
1216	>	&(args_info->molname_orig), &(args_info->molname_given),
1217	>	&(local_args_info.molname_given), optarg, 0, 0, ARG_STRING,
1218	>	check_ambiguity, override, 0, 0,
1219	>	"molname", '-',
1220	>	additional_error))
1221	>	goto failure;
1222	>
1223		}
1224		/* begin internal index.  */
1225		else if (strcmp (long_options[option_index].name, "begin") == 0)
1226		{
1227	<	if (local_args_info.begin_given)
1228	<	{
1229	<	fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1230	<	goto failure;
1231	<	}
1232	<	if (args_info->begin_given && ! override)
1233	<	continue;
1234	<	local_args_info.begin_given = 1;
1126	<	args_info->begin_given = 1;
1127	<	args_info->begin_arg = strtol (optarg, &stop_char, 0);
1128	<	if (!(stop_char && *stop_char == '\0')) {
1129	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1227	>
1228	>
1229	>	if (update_arg( (void *)&(args_info->begin_arg),
1230	>	&(args_info->begin_orig), &(args_info->begin_given),
1231	>	&(local_args_info.begin_given), optarg, 0, 0, ARG_INT,
1232	>	check_ambiguity, override, 0, 0,
1233	>	"begin", '-',
1234	>	additional_error))
1235		goto failure;
1236	<	}
1132	<	if (args_info->begin_orig)
1133	<	free (args_info->begin_orig); /* free previous string */
1134	<	args_info->begin_orig = gengetopt_strdup (optarg);
1236	>
1237		}
1238		/* end internal index.  */
1239		else if (strcmp (long_options[option_index].name, "end") == 0)
1240		{
1241	<	if (local_args_info.end_given)
1242	<	{
1243	<	fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1244	<	goto failure;
1245	<	}
1246	<	if (args_info->end_given && ! override)
1247	<	continue;
1248	<	local_args_info.end_given = 1;
1147	<	args_info->end_given = 1;
1148	<	args_info->end_arg = strtol (optarg, &stop_char, 0);
1149	<	if (!(stop_char && *stop_char == '\0')) {
1150	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1241	>
1242	>
1243	>	if (update_arg( (void *)&(args_info->end_arg),
1244	>	&(args_info->end_orig), &(args_info->end_given),
1245	>	&(local_args_info.end_given), optarg, 0, 0, ARG_INT,
1246	>	check_ambiguity, override, 0, 0,
1247	>	"end", '-',
1248	>	additional_error))
1249		goto failure;
1250	<	}
1153	<	if (args_info->end_orig)
1154	<	free (args_info->end_orig); /* free previous string */
1155	<	args_info->end_orig = gengetopt_strdup (optarg);
1250	>
1251		}
1252		/* nanoparticle radius.  */
1253		else if (strcmp (long_options[option_index].name, "radius") == 0)
1254		{
1255	<	if (local_args_info.radius_given)
1256	<	{
1257	<	fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1258	<	goto failure;
1259	<	}
1260	<	if (args_info->radius_given && ! override)
1261	<	continue;
1262	<	local_args_info.radius_given = 1;
1168	<	args_info->radius_given = 1;
1169	<	args_info->radius_arg = strtod (optarg, &stop_char);
1170	<	if (!(stop_char && *stop_char == '\0')) {
1171	<	fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
1255	>
1256	>
1257	>	if (update_arg( (void *)&(args_info->radius_arg),
1258	>	&(args_info->radius_orig), &(args_info->radius_given),
1259	>	&(local_args_info.radius_given), optarg, 0, 0, ARG_DOUBLE,
1260	>	check_ambiguity, override, 0, 0,
1261	>	"radius", '-',
1262	>	additional_error))
1263		goto failure;
1264	<	}
1174	<	if (args_info->radius_orig)
1175	<	free (args_info->radius_orig); /* free previous string */
1176	<	args_info->radius_orig = gengetopt_strdup (optarg);
1264	>
1265		}
1266		/* bond order parameter (--rcut must be specified).  */
1267		else if (strcmp (long_options[option_index].name, "bo") == 0)
1268		{
1269	<	if (local_args_info.bo_given)
1182	<	{
1183	<	fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1184	<	goto failure;
1185	<	}
1186	<	if (args_info->bo_given && ! override)
1187	<	continue;
1188	<	local_args_info.bo_given = 1;
1189	<	args_info->bo_given = 1;
1269	>
1270		if (args_info->staticProps_group_counter && override)
1271		reset_group_staticProps (args_info);
1272		args_info->staticProps_group_counter += 1;
1273	<	break;
1273	>
1274	>	if (update_arg( 0 ,
1275	>	0 , &(args_info->bo_given),
1276	>	&(local_args_info.bo_given), optarg, 0, 0, ARG_NO,
1277	>	check_ambiguity, override, 0, 0,
1278	>	"bo", '-',
1279	>	additional_error))
1280	>	goto failure;
1281	>
1282		}
1283		/* bond order parameter as a function of radius (--rcut must be specified).  */
1284		else if (strcmp (long_options[option_index].name, "bor") == 0)
1285		{
1286	<	if (local_args_info.bor_given)
1199	<	{
1200	<	fprintf (stderr, "%s: `--bor' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1201	<	goto failure;
1202	<	}
1203	<	if (args_info->bor_given && ! override)
1204	<	continue;
1205	<	local_args_info.bor_given = 1;
1206	<	args_info->bor_given = 1;
1286	>
1287		if (args_info->staticProps_group_counter && override)
1288		reset_group_staticProps (args_info);
1289		args_info->staticProps_group_counter += 1;
1290	<	break;
1290	>
1291	>	if (update_arg( 0 ,
1292	>	0 , &(args_info->bor_given),
1293	>	&(local_args_info.bor_given), optarg, 0, 0, ARG_NO,
1294	>	check_ambiguity, override, 0, 0,
1295	>	"bor", '-',
1296	>	additional_error))
1297	>	goto failure;
1298	>
1299		}
1300	+	/* N(theta) bond angle density within (--rcut must be specified).  */
1301	+	else if (strcmp (long_options[option_index].name, "bad") == 0)
1302	+	{
1303	+
1304	+	if (args_info->staticProps_group_counter && override)
1305	+	reset_group_staticProps (args_info);
1306	+	args_info->staticProps_group_counter += 1;
1307	+
1308	+	if (update_arg( 0 ,
1309	+	0 , &(args_info->bad_given),
1310	+	&(local_args_info.bad_given), optarg, 0, 0, ARG_NO,
1311	+	check_ambiguity, override, 0, 0,
1312	+	"bad", '-',
1313	+	additional_error))
1314	+	goto failure;
1315	+
1316	+	}
1317	+	/* count of molecules matching selection criteria (and associated statistics).  */
1318	+	else if (strcmp (long_options[option_index].name, "count") == 0)
1319	+	{
1320	+
1321	+	if (args_info->staticProps_group_counter && override)
1322	+	reset_group_staticProps (args_info);
1323	+	args_info->staticProps_group_counter += 1;
1324	+
1325	+	if (update_arg( 0 ,
1326	+	0 , &(args_info->count_given),
1327	+	&(local_args_info.count_given), optarg, 0, 0, ARG_NO,
1328	+	check_ambiguity, override, 0, 0,
1329	+	"count", '-',
1330	+	additional_error))
1331	+	goto failure;
1332	+
1333	+	}
1334	+	/* g(z).  */
1335	+	else if (strcmp (long_options[option_index].name, "gofz") == 0)
1336	+	{
1337	+
1338	+	if (args_info->staticProps_group_counter && override)
1339	+	reset_group_staticProps (args_info);
1340	+	args_info->staticProps_group_counter += 1;
1341	+
1342	+	if (update_arg( 0 ,
1343	+	0 , &(args_info->gofz_given),
1344	+	&(local_args_info.gofz_given), optarg, 0, 0, ARG_NO,
1345	+	check_ambiguity, override, 0, 0,
1346	+	"gofz", '-',
1347	+	additional_error))
1348	+	goto failure;
1349	+
1350	+	}
1351		/* g(r, cos(theta)).  */
1352		else if (strcmp (long_options[option_index].name, "r_theta") == 0)
1353		{
1354	<	if (local_args_info.r_theta_given)
1216	<	{
1217	<	fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1218	<	goto failure;
1219	<	}
1220	<	if (args_info->r_theta_given && ! override)
1221	<	continue;
1222	<	local_args_info.r_theta_given = 1;
1223	<	args_info->r_theta_given = 1;
1354	>
1355		if (args_info->staticProps_group_counter && override)
1356		reset_group_staticProps (args_info);
1357		args_info->staticProps_group_counter += 1;
1358	<	break;
1358	>
1359	>	if (update_arg( 0 ,
1360	>	0 , &(args_info->r_theta_given),
1361	>	&(local_args_info.r_theta_given), optarg, 0, 0, ARG_NO,
1362	>	check_ambiguity, override, 0, 0,
1363	>	"r_theta", '-',
1364	>	additional_error))
1365	>	goto failure;
1366	>
1367		}
1368		/* g(r, cos(omega)).  */
1369		else if (strcmp (long_options[option_index].name, "r_omega") == 0)
1370		{
1371	<	if (local_args_info.r_omega_given)
1233	<	{
1234	<	fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1235	<	goto failure;
1236	<	}
1237	<	if (args_info->r_omega_given && ! override)
1238	<	continue;
1239	<	local_args_info.r_omega_given = 1;
1240	<	args_info->r_omega_given = 1;
1371	>
1372		if (args_info->staticProps_group_counter && override)
1373		reset_group_staticProps (args_info);
1374		args_info->staticProps_group_counter += 1;
1375	<	break;
1375	>
1376	>	if (update_arg( 0 ,
1377	>	0 , &(args_info->r_omega_given),
1378	>	&(local_args_info.r_omega_given), optarg, 0, 0, ARG_NO,
1379	>	check_ambiguity, override, 0, 0,
1380	>	"r_omega", '-',
1381	>	additional_error))
1382	>	goto failure;
1383	>
1384		}
1385	+	/* g(r, z).  */
1386	+	else if (strcmp (long_options[option_index].name, "r_z") == 0)
1387	+	{
1388	+
1389	+	if (args_info->staticProps_group_counter && override)
1390	+	reset_group_staticProps (args_info);
1391	+	args_info->staticProps_group_counter += 1;
1392	+
1393	+	if (update_arg( 0 ,
1394	+	0 , &(args_info->r_z_given),
1395	+	&(local_args_info.r_z_given), optarg, 0, 0, ARG_NO,
1396	+	check_ambiguity, override, 0, 0,
1397	+	"r_z", '-',
1398	+	additional_error))
1399	+	goto failure;
1400	+
1401	+	}
1402		/* g(cos(theta), cos(omega)).  */
1403		else if (strcmp (long_options[option_index].name, "theta_omega") == 0)
1404		{
1405	<	if (local_args_info.theta_omega_given)
1250	<	{
1251	<	fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1252	<	goto failure;
1253	<	}
1254	<	if (args_info->theta_omega_given && ! override)
1255	<	continue;
1256	<	local_args_info.theta_omega_given = 1;
1257	<	args_info->theta_omega_given = 1;
1405	>
1406		if (args_info->staticProps_group_counter && override)
1407		reset_group_staticProps (args_info);
1408		args_info->staticProps_group_counter += 1;
1409	<	break;
1409	>
1410	>	if (update_arg( 0 ,
1411	>	0 , &(args_info->theta_omega_given),
1412	>	&(local_args_info.theta_omega_given), optarg, 0, 0, ARG_NO,
1413	>	check_ambiguity, override, 0, 0,
1414	>	"theta_omega", '-',
1415	>	additional_error))
1416	>	goto failure;
1417	>
1418		}
1419		/* g(x, y, z).  */
1420		else if (strcmp (long_options[option_index].name, "gxyz") == 0)
1421		{
1422	<	if (local_args_info.gxyz_given)
1267	<	{
1268	<	fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1269	<	goto failure;
1270	<	}
1271	<	if (args_info->gxyz_given && ! override)
1272	<	continue;
1273	<	local_args_info.gxyz_given = 1;
1274	<	args_info->gxyz_given = 1;
1422	>
1423		if (args_info->staticProps_group_counter && override)
1424		reset_group_staticProps (args_info);
1425		args_info->staticProps_group_counter += 1;
1426	<	break;
1426	>
1427	>	if (update_arg( 0 ,
1428	>	0 , &(args_info->gxyz_given),
1429	>	&(local_args_info.gxyz_given), optarg, 0, 0, ARG_NO,
1430	>	check_ambiguity, override, 0, 0,
1431	>	"gxyz", '-',
1432	>	additional_error))
1433	>	goto failure;
1434	>
1435		}
1436	+	/* 2D g(r) (Slab width --dz must be specified).  */
1437	+	else if (strcmp (long_options[option_index].name, "twodgofr") == 0)
1438	+	{
1439	+
1440	+	if (args_info->staticProps_group_counter && override)
1441	+	reset_group_staticProps (args_info);
1442	+	args_info->staticProps_group_counter += 1;
1443	+
1444	+	if (update_arg( 0 ,
1445	+	0 , &(args_info->twodgofr_given),
1446	+	&(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO,
1447	+	check_ambiguity, override, 0, 0,
1448	+	"twodgofr", '-',
1449	+	additional_error))
1450	+	goto failure;
1451	+
1452	+	}
1453		/* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1454		else if (strcmp (long_options[option_index].name, "rp2") == 0)
1455		{
1456	<	if (local_args_info.rp2_given)
1284	<	{
1285	<	fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1286	<	goto failure;
1287	<	}
1288	<	if (args_info->rp2_given && ! override)
1289	<	continue;
1290	<	local_args_info.rp2_given = 1;
1291	<	args_info->rp2_given = 1;
1456	>
1457		if (args_info->staticProps_group_counter && override)
1458		reset_group_staticProps (args_info);
1459		args_info->staticProps_group_counter += 1;
1460	<	break;
1460	>
1461	>	if (update_arg( 0 ,
1462	>	0 , &(args_info->rp2_given),
1463	>	&(local_args_info.rp2_given), optarg, 0, 0, ARG_NO,
1464	>	check_ambiguity, override, 0, 0,
1465	>	"rp2", '-',
1466	>	additional_error))
1467	>	goto failure;
1468	>
1469		}
1470		/* slab density.  */
1471		else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1472		{
1473	<	if (local_args_info.slab_density_given)
1301	<	{
1302	<	fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1303	<	goto failure;
1304	<	}
1305	<	if (args_info->slab_density_given && ! override)
1306	<	continue;
1307	<	local_args_info.slab_density_given = 1;
1308	<	args_info->slab_density_given = 1;
1473	>
1474		if (args_info->staticProps_group_counter && override)
1475		reset_group_staticProps (args_info);
1476		args_info->staticProps_group_counter += 1;
1477	<	break;
1477	>
1478	>	if (update_arg( 0 ,
1479	>	0 , &(args_info->slab_density_given),
1480	>	&(local_args_info.slab_density_given), optarg, 0, 0, ARG_NO,
1481	>	check_ambiguity, override, 0, 0,
1482	>	"slab_density", '-',
1483	>	additional_error))
1484	>	goto failure;
1485	>
1486		}
1487	+	/* p(cos(theta)).  */
1488	+	else if (strcmp (long_options[option_index].name, "p_angle") == 0)
1489	+	{
1490	+
1491	+	if (args_info->staticProps_group_counter && override)
1492	+	reset_group_staticProps (args_info);
1493	+	args_info->staticProps_group_counter += 1;
1494	+
1495	+	if (update_arg( 0 ,
1496	+	0 , &(args_info->p_angle_given),
1497	+	&(local_args_info.p_angle_given), optarg, 0, 0, ARG_NO,
1498	+	check_ambiguity, override, 0, 0,
1499	+	"p_angle", '-',
1500	+	additional_error))
1501	+	goto failure;
1502	+
1503	+	}
1504		/* hxy.  */
1505		else if (strcmp (long_options[option_index].name, "hxy") == 0)
1506		{
1507	<	if (local_args_info.hxy_given)
1318	<	{
1319	<	fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1320	<	goto failure;
1321	<	}
1322	<	if (args_info->hxy_given && ! override)
1323	<	continue;
1324	<	local_args_info.hxy_given = 1;
1325	<	args_info->hxy_given = 1;
1507	>
1508		if (args_info->staticProps_group_counter && override)
1509		reset_group_staticProps (args_info);
1510		args_info->staticProps_group_counter += 1;
1511	<	break;
1511	>
1512	>	if (update_arg( 0 ,
1513	>	0 , &(args_info->hxy_given),
1514	>	&(local_args_info.hxy_given), optarg, 0, 0, ARG_NO,
1515	>	check_ambiguity, override, 0, 0,
1516	>	"hxy", '-',
1517	>	additional_error))
1518	>	goto failure;
1519	>
1520		}
1521		/* rho of R.  */
1522		else if (strcmp (long_options[option_index].name, "rho_r") == 0)
1523		{
1524	<	if (local_args_info.rho_r_given)
1335	<	{
1336	<	fprintf (stderr, "%s: `--rho_r' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1337	<	goto failure;
1338	<	}
1339	<	if (args_info->rho_r_given && ! override)
1340	<	continue;
1341	<	local_args_info.rho_r_given = 1;
1342	<	args_info->rho_r_given = 1;
1524	>
1525		if (args_info->staticProps_group_counter && override)
1526		reset_group_staticProps (args_info);
1527		args_info->staticProps_group_counter += 1;
1528	<	break;
1528	>
1529	>	if (update_arg( 0 ,
1530	>	0 , &(args_info->rho_r_given),
1531	>	&(local_args_info.rho_r_given), optarg, 0, 0, ARG_NO,
1532	>	check_ambiguity, override, 0, 0,
1533	>	"rho_r", '-',
1534	>	additional_error))
1535	>	goto failure;
1536	>
1537		}
1538	+	/* angle of R.  */
1539	+	else if (strcmp (long_options[option_index].name, "angle_r") == 0)
1540	+	{
1541
1542	+	if (args_info->staticProps_group_counter && override)
1543	+	reset_group_staticProps (args_info);
1544	+	args_info->staticProps_group_counter += 1;
1545	+
1546	+	if (update_arg( 0 ,
1547	+	0 , &(args_info->angle_r_given),
1548	+	&(local_args_info.angle_r_given), optarg, 0, 0, ARG_NO,
1549	+	check_ambiguity, override, 0, 0,
1550	+	"angle_r", '-',
1551	+	additional_error))
1552	+	goto failure;
1553	+
1554	+	}
1555	+	/* hull volume of nanoparticle.  */
1556	+	else if (strcmp (long_options[option_index].name, "hullvol") == 0)
1557	+	{
1558	+
1559	+	if (args_info->staticProps_group_counter && override)
1560	+	reset_group_staticProps (args_info);
1561	+	args_info->staticProps_group_counter += 1;
1562	+
1563	+	if (update_arg( 0 ,
1564	+	0 , &(args_info->hullvol_given),
1565	+	&(local_args_info.hullvol_given), optarg, 0, 0, ARG_NO,
1566	+	check_ambiguity, override, 0, 0,
1567	+	"hullvol", '-',
1568	+	additional_error))
1569	+	goto failure;
1570	+
1571	+	}
1572	+	/* length of nanorod.  */
1573	+	else if (strcmp (long_options[option_index].name, "rodlength") == 0)
1574	+	{
1575	+
1576	+	if (args_info->staticProps_group_counter && override)
1577	+	reset_group_staticProps (args_info);
1578	+	args_info->staticProps_group_counter += 1;
1579	+
1580	+	if (update_arg( 0 ,
1581	+	0 , &(args_info->rodlength_given),
1582	+	&(local_args_info.rodlength_given), optarg, 0, 0, ARG_NO,
1583	+	check_ambiguity, override, 0, 0,
1584	+	"rodlength", '-',
1585	+	additional_error))
1586	+	goto failure;
1587	+
1588	+	}
1589	+	/* tetrahedrality order parameter by zbin(--sele1 must be specified).  */
1590	+	else if (strcmp (long_options[option_index].name, "tet_param_z") == 0)
1591	+	{
1592	+
1593	+	if (args_info->staticProps_group_counter && override)
1594	+	reset_group_staticProps (args_info);
1595	+	args_info->staticProps_group_counter += 1;
1596	+
1597	+	if (update_arg( 0 ,
1598	+	0 , &(args_info->tet_param_z_given),
1599	+	&(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO,
1600	+	check_ambiguity, override, 0, 0,
1601	+	"tet_param_z", '-',
1602	+	additional_error))
1603	+	goto failure;
1604	+
1605	+	}
1606	+
1607		break;
1608		case '?':       /* Invalid option.  */
1609		/* `getopt_long' already printed an error message.  */
#	Line 1359 | Line 1617 | cmdline_parser_internal (int argc, char * const *argv,
1617
1618		if (args_info->staticProps_group_counter > 1)
1619		{
1620	<	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 : ""));
1620	>	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 : ""));
1621		error = 1;
1622		}
1623

Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (property svn:keywords), Revision 1128 by chuckv, Wed Apr 11 23:27:20 2007 UTC vs.
trunk/src/applications/staticProps/StaticPropsCmd.cpp (property svn:keywords), Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

Diff Legend

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+	Added lines
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