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

Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
trunk/src/applications/staticProps/StaticPropsCmd.cpp (file contents), Revision 1843 by gezelter, Tue Jan 29 20:58:08 2013 UTC

#	Line 1 | Line 1
1		/*
2	<	File autogenerated by gengetopt version 2.22
2	>	File autogenerated by gengetopt version 2.22.4
3		generated with the following command:
4	<	gengetopt -F StaticPropsCmd
4	>	gengetopt --file-name=StaticPropsCmd --unamed-opts
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 = "";
29
30	<	const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]...";
30	>	const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]... [FILES]...";
31
32		const char *gengetopt_args_info_description = "";
33
#	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	+	"      --seleoffset=INT          global index offset for a second object (used \n                                  to define a vector between sites in molecule)",
56		"      --molname=STRING          molecule name",
57		"      --begin=INT               begin internal index",
58		"      --end=INT                 end internal index",
#	Line 53 | Line 61 | const char *gengetopt_args_info_help[] = {
61		"      --bo                      bond order parameter (--rcut must be specified)",
62		"      --bor                     bond order parameter as a function of radius \n                                  (--rcut must be specified)",
63		"      --bad                     N(theta) bond angle density within (--rcut must \n                                  be specified)",
64	+	"      --count                   count of molecules matching selection criteria \n                                  (and associated statistics)",
65		"  -g, --gofr                    g(r)",
66		"      --gofz                    g(z)",
67		"      --r_theta                 g(r, cos(theta))",
68		"      --r_omega                 g(r, cos(omega))",
69	+	"      --r_z                     g(r, z)",
70		"      --theta_omega             g(cos(theta), cos(omega))",
71		"      --gxyz                    g(x, y, z)",
72	<	"  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)",
72	>	"      --twodgofr                2D g(r) (Slab width --dz must be specified)",
73	>	"  -p, --p2                      p2 order parameter (--sele1 must be specified, \n                                  --sele2 is optional)",
74		"      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)",
75		"  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
76		"  -d, --density                 density plot",
77		"      --slab_density            slab density",
78	+	"      --p_angle                 p(cos(theta))",
79		"      --hxy                     hxy",
80		"      --rho_r                   rho of R",
81	+	"      --angle_r                 angle of R",
82		"      --hullvol                 hull volume of nanoparticle",
83	+	"      --rodlength               length of nanorod",
84	+	"  -Q, --tet_param               tetrahedrality order parameter (Qk)",
85	+	"      --tet_param_z             spatially-resolved tetrahedrality order \n                                  parameter Qk(z)",
86		0
87		};
88
#	Line 82 | Line 98 | static int
98		void clear_args (struct gengetopt_args_info *args_info);
99
100		static int
101	<	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
101	>	cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info,
102		struct cmdline_parser_params *params, const char *additional_error);
103
104		static int
#	Line 102 | Line 118 | void clear_given (struct gengetopt_args_info *args_inf
118		args_info->nbins_given = 0 ;
119		args_info->nbins_x_given = 0 ;
120		args_info->nbins_y_given = 0 ;
121	+	args_info->nbins_z_given = 0 ;
122		args_info->nanglebins_given = 0 ;
106	–	args_info->length_given = 0 ;
123		args_info->rcut_given = 0 ;
124	+	args_info->dz_given = 0 ;
125	+	args_info->length_given = 0 ;
126	+	args_info->zlength_given = 0 ;
127		args_info->zoffset_given = 0 ;
128		args_info->sele1_given = 0 ;
129		args_info->sele2_given = 0 ;
130		args_info->sele3_given = 0 ;
131		args_info->refsele_given = 0 ;
132		args_info->comsele_given = 0 ;
133	+	args_info->seleoffset_given = 0 ;
134		args_info->molname_given = 0 ;
135		args_info->begin_given = 0 ;
136		args_info->end_given = 0 ;
#	Line 118 | Line 138 | void clear_given (struct gengetopt_args_info *args_inf
138		args_info->bo_given = 0 ;
139		args_info->bor_given = 0 ;
140		args_info->bad_given = 0 ;
141	+	args_info->count_given = 0 ;
142		args_info->gofr_given = 0 ;
143		args_info->gofz_given = 0 ;
144		args_info->r_theta_given = 0 ;
145		args_info->r_omega_given = 0 ;
146	+	args_info->r_z_given = 0 ;
147		args_info->theta_omega_given = 0 ;
148		args_info->gxyz_given = 0 ;
149	+	args_info->twodgofr_given = 0 ;
150		args_info->p2_given = 0 ;
151		args_info->rp2_given = 0 ;
152		args_info->scd_given = 0 ;
153		args_info->density_given = 0 ;
154		args_info->slab_density_given = 0 ;
155	+	args_info->p_angle_given = 0 ;
156		args_info->hxy_given = 0 ;
157		args_info->rho_r_given = 0 ;
158	+	args_info->angle_r_given = 0 ;
159		args_info->hullvol_given = 0 ;
160	+	args_info->rodlength_given = 0 ;
161	+	args_info->tet_param_given = 0 ;
162	+	args_info->tet_param_z_given = 0 ;
163		args_info->staticProps_group_counter = 0 ;
164		}
165
166		static
167		void clear_args (struct gengetopt_args_info *args_info)
168		{
169	+	FIX_UNUSED (args_info);
170		args_info->input_arg = NULL;
171		args_info->input_orig = NULL;
172		args_info->output_arg = NULL;
#	Line 150 | Line 179 | void clear_args (struct gengetopt_args_info *args_info
179		args_info->nbins_x_orig = NULL;
180		args_info->nbins_y_arg = 100;
181		args_info->nbins_y_orig = NULL;
182	+	args_info->nbins_z_arg = 100;
183	+	args_info->nbins_z_orig = NULL;
184		args_info->nanglebins_arg = 50;
185		args_info->nanglebins_orig = NULL;
155	–	args_info->length_orig = NULL;
186		args_info->rcut_orig = NULL;
187	+	args_info->dz_orig = NULL;
188	+	args_info->length_orig = NULL;
189	+	args_info->zlength_orig = NULL;
190		args_info->zoffset_arg = 0;
191		args_info->zoffset_orig = NULL;
192		args_info->sele1_arg = NULL;
#	Line 166 | Line 199 | void clear_args (struct gengetopt_args_info *args_info
199		args_info->refsele_orig = NULL;
200		args_info->comsele_arg = NULL;
201		args_info->comsele_orig = NULL;
202	+	args_info->seleoffset_orig = NULL;
203		args_info->molname_arg = NULL;
204		args_info->molname_orig = NULL;
205		args_info->begin_orig = NULL;
#	Line 187 | Line 221 | void init_args_info(struct gengetopt_args_info *args_i
221		args_info->nbins_help = gengetopt_args_info_help[5] ;
222		args_info->nbins_x_help = gengetopt_args_info_help[6] ;
223		args_info->nbins_y_help = gengetopt_args_info_help[7] ;
224	<	args_info->nanglebins_help = gengetopt_args_info_help[8] ;
225	<	args_info->length_help = gengetopt_args_info_help[9] ;
224	>	args_info->nbins_z_help = gengetopt_args_info_help[8] ;
225	>	args_info->nanglebins_help = gengetopt_args_info_help[9] ;
226		args_info->rcut_help = gengetopt_args_info_help[10] ;
227	<	args_info->zoffset_help = gengetopt_args_info_help[11] ;
228	<	args_info->sele1_help = gengetopt_args_info_help[12] ;
229	<	args_info->sele2_help = gengetopt_args_info_help[13] ;
230	<	args_info->sele3_help = gengetopt_args_info_help[14] ;
231	<	args_info->refsele_help = gengetopt_args_info_help[15] ;
232	<	args_info->comsele_help = gengetopt_args_info_help[16] ;
233	<	args_info->molname_help = gengetopt_args_info_help[17] ;
234	<	args_info->begin_help = gengetopt_args_info_help[18] ;
235	<	args_info->end_help = gengetopt_args_info_help[19] ;
236	<	args_info->radius_help = gengetopt_args_info_help[20] ;
237	<	args_info->bo_help = gengetopt_args_info_help[22] ;
238	<	args_info->bor_help = gengetopt_args_info_help[23] ;
239	<	args_info->bad_help = gengetopt_args_info_help[24] ;
240	<	args_info->gofr_help = gengetopt_args_info_help[25] ;
241	<	args_info->gofz_help = gengetopt_args_info_help[26] ;
242	<	args_info->r_theta_help = gengetopt_args_info_help[27] ;
243	<	args_info->r_omega_help = gengetopt_args_info_help[28] ;
244	<	args_info->theta_omega_help = gengetopt_args_info_help[29] ;
245	<	args_info->gxyz_help = gengetopt_args_info_help[30] ;
246	<	args_info->p2_help = gengetopt_args_info_help[31] ;
247	<	args_info->rp2_help = gengetopt_args_info_help[32] ;
248	<	args_info->scd_help = gengetopt_args_info_help[33] ;
249	<	args_info->density_help = gengetopt_args_info_help[34] ;
250	<	args_info->slab_density_help = gengetopt_args_info_help[35] ;
251	<	args_info->hxy_help = gengetopt_args_info_help[36] ;
252	<	args_info->rho_r_help = gengetopt_args_info_help[37] ;
253	<	args_info->hullvol_help = gengetopt_args_info_help[38] ;
227	>	args_info->dz_help = gengetopt_args_info_help[11] ;
228	>	args_info->length_help = gengetopt_args_info_help[12] ;
229	>	args_info->zlength_help = gengetopt_args_info_help[13] ;
230	>	args_info->zoffset_help = gengetopt_args_info_help[14] ;
231	>	args_info->sele1_help = gengetopt_args_info_help[15] ;
232	>	args_info->sele2_help = gengetopt_args_info_help[16] ;
233	>	args_info->sele3_help = gengetopt_args_info_help[17] ;
234	>	args_info->refsele_help = gengetopt_args_info_help[18] ;
235	>	args_info->comsele_help = gengetopt_args_info_help[19] ;
236	>	args_info->seleoffset_help = gengetopt_args_info_help[20] ;
237	>	args_info->molname_help = gengetopt_args_info_help[21] ;
238	>	args_info->begin_help = gengetopt_args_info_help[22] ;
239	>	args_info->end_help = gengetopt_args_info_help[23] ;
240	>	args_info->radius_help = gengetopt_args_info_help[24] ;
241	>	args_info->bo_help = gengetopt_args_info_help[26] ;
242	>	args_info->bor_help = gengetopt_args_info_help[27] ;
243	>	args_info->bad_help = gengetopt_args_info_help[28] ;
244	>	args_info->count_help = gengetopt_args_info_help[29] ;
245	>	args_info->gofr_help = gengetopt_args_info_help[30] ;
246	>	args_info->gofz_help = gengetopt_args_info_help[31] ;
247	>	args_info->r_theta_help = gengetopt_args_info_help[32] ;
248	>	args_info->r_omega_help = gengetopt_args_info_help[33] ;
249	>	args_info->r_z_help = gengetopt_args_info_help[34] ;
250	>	args_info->theta_omega_help = gengetopt_args_info_help[35] ;
251	>	args_info->gxyz_help = gengetopt_args_info_help[36] ;
252	>	args_info->twodgofr_help = gengetopt_args_info_help[37] ;
253	>	args_info->p2_help = gengetopt_args_info_help[38] ;
254	>	args_info->rp2_help = gengetopt_args_info_help[39] ;
255	>	args_info->scd_help = gengetopt_args_info_help[40] ;
256	>	args_info->density_help = gengetopt_args_info_help[41] ;
257	>	args_info->slab_density_help = gengetopt_args_info_help[42] ;
258	>	args_info->p_angle_help = gengetopt_args_info_help[43] ;
259	>	args_info->hxy_help = gengetopt_args_info_help[44] ;
260	>	args_info->rho_r_help = gengetopt_args_info_help[45] ;
261	>	args_info->angle_r_help = gengetopt_args_info_help[46] ;
262	>	args_info->hullvol_help = gengetopt_args_info_help[47] ;
263	>	args_info->rodlength_help = gengetopt_args_info_help[48] ;
264	>	args_info->tet_param_help = gengetopt_args_info_help[49] ;
265	>	args_info->tet_param_z_help = gengetopt_args_info_help[50] ;
266
267		}
268
269		void
270		cmdline_parser_print_version (void)
271		{
272	<	printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
272	>	printf ("%s %s\n",
273	>	(strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE),
274	>	CMDLINE_PARSER_VERSION);
275		}
276
277		static void print_help_common(void) {
#	Line 238 | Line 286 | static void print_help_common(void) {
286		printf("\n");
287
288		if (strlen(gengetopt_args_info_description) > 0)
289	<	printf("%s\n", gengetopt_args_info_description);
289	>	printf("%s\n\n", gengetopt_args_info_description);
290		}
291
292		void
#	Line 256 | Line 304 | cmdline_parser_init (struct gengetopt_args_info *args_
304		clear_given (args_info);
305		clear_args (args_info);
306		init_args_info (args_info);
307	+
308	+	args_info->inputs = 0;
309	+	args_info->inputs_num = 0;
310		}
311
312		void
#	Line 294 | Line 345 | cmdline_parser_release (struct gengetopt_args_info *ar
345		static void
346		cmdline_parser_release (struct gengetopt_args_info *args_info)
347		{
348	<
348	>	unsigned int i;
349		free_string_field (&(args_info->input_arg));
350		free_string_field (&(args_info->input_orig));
351		free_string_field (&(args_info->output_arg));
#	Line 303 | Line 354 | cmdline_parser_release (struct gengetopt_args_info *ar
354		free_string_field (&(args_info->nbins_orig));
355		free_string_field (&(args_info->nbins_x_orig));
356		free_string_field (&(args_info->nbins_y_orig));
357	+	free_string_field (&(args_info->nbins_z_orig));
358		free_string_field (&(args_info->nanglebins_orig));
307	–	free_string_field (&(args_info->length_orig));
359		free_string_field (&(args_info->rcut_orig));
360	+	free_string_field (&(args_info->dz_orig));
361	+	free_string_field (&(args_info->length_orig));
362	+	free_string_field (&(args_info->zlength_orig));
363		free_string_field (&(args_info->zoffset_orig));
364		free_string_field (&(args_info->sele1_arg));
365		free_string_field (&(args_info->sele1_orig));
#	Line 317 | Line 371 | cmdline_parser_release (struct gengetopt_args_info *ar
371		free_string_field (&(args_info->refsele_orig));
372		free_string_field (&(args_info->comsele_arg));
373		free_string_field (&(args_info->comsele_orig));
374	+	free_string_field (&(args_info->seleoffset_orig));
375		free_string_field (&(args_info->molname_arg));
376		free_string_field (&(args_info->molname_orig));
377		free_string_field (&(args_info->begin_orig));
#	Line 324 | Line 379 | cmdline_parser_release (struct gengetopt_args_info *ar
379		free_string_field (&(args_info->radius_orig));
380
381
382	+	for (i = 0; i < args_info->inputs_num; ++i)
383	+	free (args_info->inputs [i]);
384
385	+	if (args_info->inputs_num)
386	+	free (args_info->inputs);
387	+
388		clear_given (args_info);
389		}
390
391
392		static void
393	<	write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[])
393	>	write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[])
394		{
395	+	FIX_UNUSED (values);
396		if (arg) {
397		fprintf(outfile, "%s=\"%s\"\n", opt, arg);
398		} else {
#	Line 367 | Line 428 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
428		write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0);
429		if (args_info->nbins_y_given)
430		write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0);
431	+	if (args_info->nbins_z_given)
432	+	write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
433		if (args_info->nanglebins_given)
434		write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
372	–	if (args_info->length_given)
373	–	write_into_file(outfile, "length", args_info->length_orig, 0);
435		if (args_info->rcut_given)
436		write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
437	+	if (args_info->dz_given)
438	+	write_into_file(outfile, "dz", args_info->dz_orig, 0);
439	+	if (args_info->length_given)
440	+	write_into_file(outfile, "length", args_info->length_orig, 0);
441	+	if (args_info->zlength_given)
442	+	write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
443		if (args_info->zoffset_given)
444		write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
445		if (args_info->sele1_given)
#	Line 385 | Line 452 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
452		write_into_file(outfile, "refsele", args_info->refsele_orig, 0);
453		if (args_info->comsele_given)
454		write_into_file(outfile, "comsele", args_info->comsele_orig, 0);
455	+	if (args_info->seleoffset_given)
456	+	write_into_file(outfile, "seleoffset", args_info->seleoffset_orig, 0);
457		if (args_info->molname_given)
458		write_into_file(outfile, "molname", args_info->molname_orig, 0);
459		if (args_info->begin_given)
#	Line 399 | Line 468 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
468		write_into_file(outfile, "bor", 0, 0 );
469		if (args_info->bad_given)
470		write_into_file(outfile, "bad", 0, 0 );
471	+	if (args_info->count_given)
472	+	write_into_file(outfile, "count", 0, 0 );
473		if (args_info->gofr_given)
474		write_into_file(outfile, "gofr", 0, 0 );
475		if (args_info->gofz_given)
#	Line 407 | Line 478 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
478		write_into_file(outfile, "r_theta", 0, 0 );
479		if (args_info->r_omega_given)
480		write_into_file(outfile, "r_omega", 0, 0 );
481	+	if (args_info->r_z_given)
482	+	write_into_file(outfile, "r_z", 0, 0 );
483		if (args_info->theta_omega_given)
484		write_into_file(outfile, "theta_omega", 0, 0 );
485		if (args_info->gxyz_given)
486		write_into_file(outfile, "gxyz", 0, 0 );
487	+	if (args_info->twodgofr_given)
488	+	write_into_file(outfile, "twodgofr", 0, 0 );
489		if (args_info->p2_given)
490		write_into_file(outfile, "p2", 0, 0 );
491		if (args_info->rp2_given)
#	Line 421 | Line 496 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
496		write_into_file(outfile, "density", 0, 0 );
497		if (args_info->slab_density_given)
498		write_into_file(outfile, "slab_density", 0, 0 );
499	+	if (args_info->p_angle_given)
500	+	write_into_file(outfile, "p_angle", 0, 0 );
501		if (args_info->hxy_given)
502		write_into_file(outfile, "hxy", 0, 0 );
503		if (args_info->rho_r_given)
504		write_into_file(outfile, "rho_r", 0, 0 );
505	+	if (args_info->angle_r_given)
506	+	write_into_file(outfile, "angle_r", 0, 0 );
507		if (args_info->hullvol_given)
508		write_into_file(outfile, "hullvol", 0, 0 );
509	+	if (args_info->rodlength_given)
510	+	write_into_file(outfile, "rodlength", 0, 0 );
511	+	if (args_info->tet_param_given)
512	+	write_into_file(outfile, "tet_param", 0, 0 );
513	+	if (args_info->tet_param_z_given)
514	+	write_into_file(outfile, "tet_param_z", 0, 0 );
515
516
517		i = EXIT_SUCCESS;
#	Line 463 | Line 548 | gengetopt_strdup (const char *s)
548		char *
549		gengetopt_strdup (const char *s)
550		{
551	<	char *result = NULL;
551	>	char *result = 0;
552		if (!s)
553		return result;
554
#	Line 483 | Line 568 | reset_group_staticProps(struct gengetopt_args_info *ar
568		args_info->bo_given = 0 ;
569		args_info->bor_given = 0 ;
570		args_info->bad_given = 0 ;
571	+	args_info->count_given = 0 ;
572		args_info->gofr_given = 0 ;
573		args_info->gofz_given = 0 ;
574		args_info->r_theta_given = 0 ;
575		args_info->r_omega_given = 0 ;
576	+	args_info->r_z_given = 0 ;
577		args_info->theta_omega_given = 0 ;
578		args_info->gxyz_given = 0 ;
579	+	args_info->twodgofr_given = 0 ;
580		args_info->p2_given = 0 ;
581		args_info->rp2_given = 0 ;
582		args_info->scd_given = 0 ;
583		args_info->density_given = 0 ;
584		args_info->slab_density_given = 0 ;
585	+	args_info->p_angle_given = 0 ;
586		args_info->hxy_given = 0 ;
587		args_info->rho_r_given = 0 ;
588	+	args_info->angle_r_given = 0 ;
589		args_info->hullvol_given = 0 ;
590	+	args_info->rodlength_given = 0 ;
591	+	args_info->tet_param_given = 0 ;
592	+	args_info->tet_param_z_given = 0 ;
593
594		args_info->staticProps_group_counter = 0;
595		}
596
597		int
598	<	cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
598	>	cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info)
599		{
600		return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
601		}
602
603		int
604	<	cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info,
604	>	cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info,
605		struct cmdline_parser_params *params)
606		{
607		int result;
608	<	result = cmdline_parser_internal (argc, argv, args_info, params, NULL);
608	>	result = cmdline_parser_internal (argc, argv, args_info, params, 0);
609
610		if (result == EXIT_FAILURE)
611		{
#	Line 524 | Line 617 | int
617		}
618
619		int
620	<	cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
620	>	cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
621		{
622		int result;
623		struct cmdline_parser_params params;
#	Line 535 | Line 628 | cmdline_parser2 (int argc, char * const *argv, struct
628		params.check_ambiguity = 0;
629		params.print_errors = 1;
630
631	<	result = cmdline_parser_internal (argc, argv, args_info, &params, NULL);
631	>	result = cmdline_parser_internal (argc, argv, args_info, &params, 0);
632
633		if (result == EXIT_FAILURE)
634		{
#	Line 551 | Line 644 | cmdline_parser_required (struct gengetopt_args_info *a
644		{
645		int result = EXIT_SUCCESS;
646
647	<	if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
647	>	if (cmdline_parser_required2(args_info, prog_name, 0) > 0)
648		result = EXIT_FAILURE;
649
650		if (result == EXIT_FAILURE)
#	Line 567 | Line 660 | cmdline_parser_required2 (struct gengetopt_args_info *
660		cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
661		{
662		int error = 0;
663	+	FIX_UNUSED (additional_error);
664
665		/* checks for required options */
666		if (! args_info->input_given)
#	Line 577 | Line 671 | cmdline_parser_required2 (struct gengetopt_args_info *
671
672		if (args_info->staticProps_group_counter == 0)
673		{
674	<	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 : ""));
674	>	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 : ""));
675		error = 1;
676		}
677
#	Line 611 | Line 705 | int update_arg(void *field, char **orig_field,
705		static
706		int update_arg(void *field, char **orig_field,
707		unsigned int *field_given, unsigned int *prev_given,
708	<	char *value, char *possible_values[], const char *default_value,
708	>	char *value, const char *possible_values[],
709	>	const char *default_value,
710		cmdline_parser_arg_type arg_type,
711		int check_ambiguity, int override,
712		int no_free, int multiple_option,
#	Line 622 | Line 717 | int update_arg(void *field, char **orig_field,
717		const char *val = value;
718		int found;
719		char **string_field;
720	+	FIX_UNUSED (field);
721
722		stop_char = 0;
723		found = 0;
#	Line 639 | Line 735 | int update_arg(void *field, char **orig_field,
735		return 1; /* failure */
736		}
737
738	+	FIX_UNUSED (default_value);
739
740		if (field_given && *field_given && ! override)
741		return 0;
#	Line 702 | Line 799 | int
799
800
801		int
802	<	cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
802	>	cmdline_parser_internal (
803	>	int argc, char **argv, struct gengetopt_args_info *args_info,
804		struct cmdline_parser_params *params, const char *additional_error)
805		{
806		int c;        /* Character of the parsed option.  */
#	Line 745 | Line 843 | cmdline_parser_internal (int argc, char * const *argv,
843		{ "nbins",      1, NULL, 'b' },
844		{ "nbins_x",    1, NULL, 'x' },
845		{ "nbins_y",    1, NULL, 'y' },
846	+	{ "nbins_z",    1, NULL, 0 },
847		{ "nanglebins", 1, NULL, 'a' },
749	–	{ "length",     1, NULL, 0 },
848		{ "rcut",       1, NULL, 'c' },
849	+	{ "dz", 1, NULL, 0 },
850	+	{ "length",     1, NULL, 0 },
851	+	{ "zlength",    1, NULL, 0 },
852		{ "zoffset",    1, NULL, 'z' },
853		{ "sele1",      1, NULL, 0 },
854		{ "sele2",      1, NULL, 0 },
855		{ "sele3",      1, NULL, 0 },
856		{ "refsele",    1, NULL, 0 },
857		{ "comsele",    1, NULL, 0 },
858	+	{ "seleoffset", 1, NULL, 0 },
859		{ "molname",    1, NULL, 0 },
860		{ "begin",      1, NULL, 0 },
861		{ "end",        1, NULL, 0 },
#	Line 761 | Line 863 | cmdline_parser_internal (int argc, char * const *argv,
863		{ "bo", 0, NULL, 0 },
864		{ "bor",        0, NULL, 0 },
865		{ "bad",        0, NULL, 0 },
866	+	{ "count",      0, NULL, 0 },
867		{ "gofr",       0, NULL, 'g' },
868		{ "gofz",       0, NULL, 0 },
869		{ "r_theta",    0, NULL, 0 },
870		{ "r_omega",    0, NULL, 0 },
871	+	{ "r_z",        0, NULL, 0 },
872		{ "theta_omega",        0, NULL, 0 },
873		{ "gxyz",       0, NULL, 0 },
874	+	{ "twodgofr",   0, NULL, 0 },
875		{ "p2", 0, NULL, 'p' },
876		{ "rp2",        0, NULL, 0 },
877		{ "scd",        0, NULL, 's' },
878		{ "density",    0, NULL, 'd' },
879		{ "slab_density",       0, NULL, 0 },
880	+	{ "p_angle",    0, NULL, 0 },
881		{ "hxy",        0, NULL, 0 },
882		{ "rho_r",      0, NULL, 0 },
883	+	{ "angle_r",    0, NULL, 0 },
884		{ "hullvol",    0, NULL, 0 },
885	<	{ NULL, 0, NULL, 0 }
885	>	{ "rodlength",  0, NULL, 0 },
886	>	{ "tet_param",  0, NULL, 'Q' },
887	>	{ "tet_param_z",        0, NULL, 0 },
888	>	{ 0,  0, 0, 0 }
889		};
890
891	<	c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index);
891	>	c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index);
892
893		if (c == -1) break;       /* Exit from `while (1)' loop.  */
894
#	Line 917 | Line 1027 | cmdline_parser_internal (int argc, char * const *argv,
1027		goto failure;
1028
1029		break;
1030	<	case 'p':       /* p2 order parameter (--sele1 and --sele2 must be specified).  */
1030	>	case 'p':       /* p2 order parameter (--sele1 must be specified, --sele2 is optional).  */
1031
1032		if (args_info->staticProps_group_counter && override)
1033		reset_group_staticProps (args_info);
#	Line 962 | Line 1072 | cmdline_parser_internal (int argc, char * const *argv,
1072		goto failure;
1073
1074		break;
1075	+	case 'Q':       /* tetrahedrality order parameter (Qk).  */
1076	+
1077	+	if (args_info->staticProps_group_counter && override)
1078	+	reset_group_staticProps (args_info);
1079	+	args_info->staticProps_group_counter += 1;
1080	+
1081	+	if (update_arg( 0 ,
1082	+	0 , &(args_info->tet_param_given),
1083	+	&(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO,
1084	+	check_ambiguity, override, 0, 0,
1085	+	"tet_param", 'Q',
1086	+	additional_error))
1087	+	goto failure;
1088	+
1089	+	break;
1090
1091		case 0: /* Long option with no short option */
1092	+	/* number of bins in z axis.  */
1093	+	if (strcmp (long_options[option_index].name, "nbins_z") == 0)
1094	+	{
1095	+
1096	+
1097	+	if (update_arg( (void *)&(args_info->nbins_z_arg),
1098	+	&(args_info->nbins_z_orig), &(args_info->nbins_z_given),
1099	+	&(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT,
1100	+	check_ambiguity, override, 0, 0,
1101	+	"nbins_z", '-',
1102	+	additional_error))
1103	+	goto failure;
1104	+
1105	+	}
1106	+	/* slab width (dz).  */
1107	+	else if (strcmp (long_options[option_index].name, "dz") == 0)
1108	+	{
1109	+
1110	+
1111	+	if (update_arg( (void *)&(args_info->dz_arg),
1112	+	&(args_info->dz_orig), &(args_info->dz_given),
1113	+	&(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE,
1114	+	check_ambiguity, override, 0, 0,
1115	+	"dz", '-',
1116	+	additional_error))
1117	+	goto failure;
1118	+
1119	+	}
1120		/* maximum length (Defaults to 1/2 smallest length of first frame).  */
1121	<	if (strcmp (long_options[option_index].name, "length") == 0)
1121	>	else if (strcmp (long_options[option_index].name, "length") == 0)
1122		{
1123
1124
#	Line 978 | Line 1131 | cmdline_parser_internal (int argc, char * const *argv,
1131		goto failure;
1132
1133		}
1134	+	/* maximum length (Defaults to 1/2 smallest length of first frame).  */
1135	+	else if (strcmp (long_options[option_index].name, "zlength") == 0)
1136	+	{
1137	+
1138	+
1139	+	if (update_arg( (void *)&(args_info->zlength_arg),
1140	+	&(args_info->zlength_orig), &(args_info->zlength_given),
1141	+	&(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1142	+	check_ambiguity, override, 0, 0,
1143	+	"zlength", '-',
1144	+	additional_error))
1145	+	goto failure;
1146	+
1147	+	}
1148		/* select the first stuntdouble set.  */
1149		else if (strcmp (long_options[option_index].name, "sele1") == 0)
1150		{
#	Line 1048 | Line 1215 | cmdline_parser_internal (int argc, char * const *argv,
1215		goto failure;
1216
1217		}
1218	+	/* global index offset for a second object (used to define a vector between sites in molecule).  */
1219	+	else if (strcmp (long_options[option_index].name, "seleoffset") == 0)
1220	+	{
1221	+
1222	+
1223	+	if (update_arg( (void *)&(args_info->seleoffset_arg),
1224	+	&(args_info->seleoffset_orig), &(args_info->seleoffset_given),
1225	+	&(local_args_info.seleoffset_given), optarg, 0, 0, ARG_INT,
1226	+	check_ambiguity, override, 0, 0,
1227	+	"seleoffset", '-',
1228	+	additional_error))
1229	+	goto failure;
1230	+
1231	+	}
1232		/* molecule name.  */
1233		else if (strcmp (long_options[option_index].name, "molname") == 0)
1234		{
#	Line 1155 | Line 1336 | cmdline_parser_internal (int argc, char * const *argv,
1336		goto failure;
1337
1338		}
1339	+	/* count of molecules matching selection criteria (and associated statistics).  */
1340	+	else if (strcmp (long_options[option_index].name, "count") == 0)
1341	+	{
1342	+
1343	+	if (args_info->staticProps_group_counter && override)
1344	+	reset_group_staticProps (args_info);
1345	+	args_info->staticProps_group_counter += 1;
1346	+
1347	+	if (update_arg( 0 ,
1348	+	0 , &(args_info->count_given),
1349	+	&(local_args_info.count_given), optarg, 0, 0, ARG_NO,
1350	+	check_ambiguity, override, 0, 0,
1351	+	"count", '-',
1352	+	additional_error))
1353	+	goto failure;
1354	+
1355	+	}
1356		/* g(z).  */
1357		else if (strcmp (long_options[option_index].name, "gofz") == 0)
1358		{
#	Line 1202 | Line 1400 | cmdline_parser_internal (int argc, char * const *argv,
1400		&(local_args_info.r_omega_given), optarg, 0, 0, ARG_NO,
1401		check_ambiguity, override, 0, 0,
1402		"r_omega", '-',
1403	+	additional_error))
1404	+	goto failure;
1405	+
1406	+	}
1407	+	/* g(r, z).  */
1408	+	else if (strcmp (long_options[option_index].name, "r_z") == 0)
1409	+	{
1410	+
1411	+	if (args_info->staticProps_group_counter && override)
1412	+	reset_group_staticProps (args_info);
1413	+	args_info->staticProps_group_counter += 1;
1414	+
1415	+	if (update_arg( 0 ,
1416	+	0 , &(args_info->r_z_given),
1417	+	&(local_args_info.r_z_given), optarg, 0, 0, ARG_NO,
1418	+	check_ambiguity, override, 0, 0,
1419	+	"r_z", '-',
1420		additional_error))
1421		goto failure;
1422
#	Line 1240 | Line 1455 | cmdline_parser_internal (int argc, char * const *argv,
1455		goto failure;
1456
1457		}
1458	+	/* 2D g(r) (Slab width --dz must be specified).  */
1459	+	else if (strcmp (long_options[option_index].name, "twodgofr") == 0)
1460	+	{
1461	+
1462	+	if (args_info->staticProps_group_counter && override)
1463	+	reset_group_staticProps (args_info);
1464	+	args_info->staticProps_group_counter += 1;
1465	+
1466	+	if (update_arg( 0 ,
1467	+	0 , &(args_info->twodgofr_given),
1468	+	&(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO,
1469	+	check_ambiguity, override, 0, 0,
1470	+	"twodgofr", '-',
1471	+	additional_error))
1472	+	goto failure;
1473	+
1474	+	}
1475		/* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1476		else if (strcmp (long_options[option_index].name, "rp2") == 0)
1477		{
#	Line 1274 | Line 1506 | cmdline_parser_internal (int argc, char * const *argv,
1506		goto failure;
1507
1508		}
1509	+	/* p(cos(theta)).  */
1510	+	else if (strcmp (long_options[option_index].name, "p_angle") == 0)
1511	+	{
1512	+
1513	+	if (args_info->staticProps_group_counter && override)
1514	+	reset_group_staticProps (args_info);
1515	+	args_info->staticProps_group_counter += 1;
1516	+
1517	+	if (update_arg( 0 ,
1518	+	0 , &(args_info->p_angle_given),
1519	+	&(local_args_info.p_angle_given), optarg, 0, 0, ARG_NO,
1520	+	check_ambiguity, override, 0, 0,
1521	+	"p_angle", '-',
1522	+	additional_error))
1523	+	goto failure;
1524	+
1525	+	}
1526		/* hxy.  */
1527		else if (strcmp (long_options[option_index].name, "hxy") == 0)
1528		{
#	Line 1308 | Line 1557 | cmdline_parser_internal (int argc, char * const *argv,
1557		goto failure;
1558
1559		}
1560	+	/* angle of R.  */
1561	+	else if (strcmp (long_options[option_index].name, "angle_r") == 0)
1562	+	{
1563	+
1564	+	if (args_info->staticProps_group_counter && override)
1565	+	reset_group_staticProps (args_info);
1566	+	args_info->staticProps_group_counter += 1;
1567	+
1568	+	if (update_arg( 0 ,
1569	+	0 , &(args_info->angle_r_given),
1570	+	&(local_args_info.angle_r_given), optarg, 0, 0, ARG_NO,
1571	+	check_ambiguity, override, 0, 0,
1572	+	"angle_r", '-',
1573	+	additional_error))
1574	+	goto failure;
1575	+
1576	+	}
1577		/* hull volume of nanoparticle.  */
1578		else if (strcmp (long_options[option_index].name, "hullvol") == 0)
1579		{
#	Line 1325 | Line 1591 | cmdline_parser_internal (int argc, char * const *argv,
1591		goto failure;
1592
1593		}
1594	+	/* length of nanorod.  */
1595	+	else if (strcmp (long_options[option_index].name, "rodlength") == 0)
1596	+	{
1597
1598	+	if (args_info->staticProps_group_counter && override)
1599	+	reset_group_staticProps (args_info);
1600	+	args_info->staticProps_group_counter += 1;
1601	+
1602	+	if (update_arg( 0 ,
1603	+	0 , &(args_info->rodlength_given),
1604	+	&(local_args_info.rodlength_given), optarg, 0, 0, ARG_NO,
1605	+	check_ambiguity, override, 0, 0,
1606	+	"rodlength", '-',
1607	+	additional_error))
1608	+	goto failure;
1609	+
1610	+	}
1611	+	/* spatially-resolved tetrahedrality order parameter Qk(z).  */
1612	+	else if (strcmp (long_options[option_index].name, "tet_param_z") == 0)
1613	+	{
1614	+
1615	+	if (args_info->staticProps_group_counter && override)
1616	+	reset_group_staticProps (args_info);
1617	+	args_info->staticProps_group_counter += 1;
1618	+
1619	+	if (update_arg( 0 ,
1620	+	0 , &(args_info->tet_param_z_given),
1621	+	&(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO,
1622	+	check_ambiguity, override, 0, 0,
1623	+	"tet_param_z", '-',
1624	+	additional_error))
1625	+	goto failure;
1626	+
1627	+	}
1628	+
1629		break;
1630		case '?':       /* Invalid option.  */
1631		/* `getopt_long' already printed an error message.  */
#	Line 1339 | Line 1639 | cmdline_parser_internal (int argc, char * const *argv,
1639
1640		if (args_info->staticProps_group_counter > 1)
1641		{
1642	<	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 : ""));
1642	>	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 : ""));
1643		error = 1;
1644		}
1645
#	Line 1355 | Line 1655 | cmdline_parser_internal (int argc, char * const *argv,
1655		if ( error )
1656		return (EXIT_FAILURE);
1657
1658	+	if (optind < argc)
1659	+	{
1660	+	int i = 0 ;
1661	+	int found_prog_name = 0;
1662	+	/* whether program name, i.e., argv[0], is in the remaining args
1663	+	(this may happen with some implementations of getopt,
1664	+	but surely not with the one included by gengetopt) */
1665	+
1666	+	i = optind;
1667	+	while (i < argc)
1668	+	if (argv[i++] == argv[0]) {
1669	+	found_prog_name = 1;
1670	+	break;
1671	+	}
1672	+	i = 0;
1673	+
1674	+	args_info->inputs_num = argc - optind - found_prog_name;
1675	+	args_info->inputs =
1676	+	(char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ;
1677	+	while (optind < argc)
1678	+	if (argv[optind++] != argv[0])
1679	+	args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ;
1680	+	}
1681	+
1682		return 0;
1683
1684		failure:

Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
trunk/src/applications/staticProps/StaticPropsCmd.cpp (property svn:keywords), Revision 1843 by gezelter, Tue Jan 29 20:58:08 2013 UTC

#	Line 0 | Line 1
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