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

Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 1440 by gezelter, Thu Apr 29 14:41:48 2010 UTC vs.
Revision 1454 by gezelter, Wed Jun 23 19:25:02 2010 UTC

#	Line 38 | Line 38 | const char *gengetopt_args_info_help[] = {
38		"  -y, --nbins_y=INT             number of bins in y axis  (default=`100')",
39		"      --nbins_z=INT             number of bins in z axis  (default=`100')",
40		"  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')",
41	–	"      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
41		"  -c, --rcut=DOUBLE             cutoff radius (rcut)",
42	+	"      --dz=DOUBLE               slab width (dz)",
43	+	"      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
44	+	"      --zlength=DOUBLE          maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
45		"  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')",
46		"      --sele1=selection script  select the first stuntdouble set",
47		"      --sele2=selection script  select the second stuntdouble set",
#	Line 61 | Line 63 | const char *gengetopt_args_info_help[] = {
63		"      --r_z                     g(r, z)",
64		"      --theta_omega             g(cos(theta), cos(omega))",
65		"      --gxyz                    g(x, y, z)",
66	+	"      --twodgofr                2D g(r) (Slab width --dz must be specified)",
67		"  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)",
68		"      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)",
69		"  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
#	Line 107 | Line 110 | void clear_given (struct gengetopt_args_info *args_inf
110		args_info->nbins_y_given = 0 ;
111		args_info->nbins_z_given = 0 ;
112		args_info->nanglebins_given = 0 ;
110	–	args_info->length_given = 0 ;
113		args_info->rcut_given = 0 ;
114	+	args_info->dz_given = 0 ;
115	+	args_info->length_given = 0 ;
116	+	args_info->zlength_given = 0 ;
117		args_info->zoffset_given = 0 ;
118		args_info->sele1_given = 0 ;
119		args_info->sele2_given = 0 ;
#	Line 129 | Line 134 | void clear_given (struct gengetopt_args_info *args_inf
134		args_info->r_z_given = 0 ;
135		args_info->theta_omega_given = 0 ;
136		args_info->gxyz_given = 0 ;
137	+	args_info->twodgofr_given = 0 ;
138		args_info->p2_given = 0 ;
139		args_info->rp2_given = 0 ;
140		args_info->scd_given = 0 ;
#	Line 160 | Line 166 | void clear_args (struct gengetopt_args_info *args_info
166		args_info->nbins_z_orig = NULL;
167		args_info->nanglebins_arg = 50;
168		args_info->nanglebins_orig = NULL;
163	–	args_info->length_orig = NULL;
169		args_info->rcut_orig = NULL;
170	+	args_info->dz_orig = NULL;
171	+	args_info->length_orig = NULL;
172	+	args_info->zlength_orig = NULL;
173		args_info->zoffset_arg = 0;
174		args_info->zoffset_orig = NULL;
175		args_info->sele1_arg = NULL;
#	Line 197 | Line 205 | void init_args_info(struct gengetopt_args_info *args_i
205		args_info->nbins_y_help = gengetopt_args_info_help[7] ;
206		args_info->nbins_z_help = gengetopt_args_info_help[8] ;
207		args_info->nanglebins_help = gengetopt_args_info_help[9] ;
208	<	args_info->length_help = gengetopt_args_info_help[10] ;
209	<	args_info->rcut_help = gengetopt_args_info_help[11] ;
210	<	args_info->zoffset_help = gengetopt_args_info_help[12] ;
211	<	args_info->sele1_help = gengetopt_args_info_help[13] ;
212	<	args_info->sele2_help = gengetopt_args_info_help[14] ;
213	<	args_info->sele3_help = gengetopt_args_info_help[15] ;
214	<	args_info->refsele_help = gengetopt_args_info_help[16] ;
215	<	args_info->comsele_help = gengetopt_args_info_help[17] ;
216	<	args_info->molname_help = gengetopt_args_info_help[18] ;
217	<	args_info->begin_help = gengetopt_args_info_help[19] ;
218	<	args_info->end_help = gengetopt_args_info_help[20] ;
219	<	args_info->radius_help = gengetopt_args_info_help[21] ;
220	<	args_info->bo_help = gengetopt_args_info_help[23] ;
221	<	args_info->bor_help = gengetopt_args_info_help[24] ;
222	<	args_info->bad_help = gengetopt_args_info_help[25] ;
223	<	args_info->gofr_help = gengetopt_args_info_help[26] ;
224	<	args_info->gofz_help = gengetopt_args_info_help[27] ;
225	<	args_info->r_theta_help = gengetopt_args_info_help[28] ;
226	<	args_info->r_omega_help = gengetopt_args_info_help[29] ;
227	<	args_info->r_z_help = gengetopt_args_info_help[30] ;
228	<	args_info->theta_omega_help = gengetopt_args_info_help[31] ;
229	<	args_info->gxyz_help = gengetopt_args_info_help[32] ;
230	<	args_info->p2_help = gengetopt_args_info_help[33] ;
231	<	args_info->rp2_help = gengetopt_args_info_help[34] ;
232	<	args_info->scd_help = gengetopt_args_info_help[35] ;
233	<	args_info->density_help = gengetopt_args_info_help[36] ;
234	<	args_info->slab_density_help = gengetopt_args_info_help[37] ;
235	<	args_info->p_angle_help = gengetopt_args_info_help[38] ;
236	<	args_info->hxy_help = gengetopt_args_info_help[39] ;
237	<	args_info->rho_r_help = gengetopt_args_info_help[40] ;
238	<	args_info->hullvol_help = gengetopt_args_info_help[41] ;
208	>	args_info->rcut_help = gengetopt_args_info_help[10] ;
209	>	args_info->dz_help = gengetopt_args_info_help[11] ;
210	>	args_info->length_help = gengetopt_args_info_help[12] ;
211	>	args_info->zlength_help = gengetopt_args_info_help[13] ;
212	>	args_info->zoffset_help = gengetopt_args_info_help[14] ;
213	>	args_info->sele1_help = gengetopt_args_info_help[15] ;
214	>	args_info->sele2_help = gengetopt_args_info_help[16] ;
215	>	args_info->sele3_help = gengetopt_args_info_help[17] ;
216	>	args_info->refsele_help = gengetopt_args_info_help[18] ;
217	>	args_info->comsele_help = gengetopt_args_info_help[19] ;
218	>	args_info->molname_help = gengetopt_args_info_help[20] ;
219	>	args_info->begin_help = gengetopt_args_info_help[21] ;
220	>	args_info->end_help = gengetopt_args_info_help[22] ;
221	>	args_info->radius_help = gengetopt_args_info_help[23] ;
222	>	args_info->bo_help = gengetopt_args_info_help[25] ;
223	>	args_info->bor_help = gengetopt_args_info_help[26] ;
224	>	args_info->bad_help = gengetopt_args_info_help[27] ;
225	>	args_info->gofr_help = gengetopt_args_info_help[28] ;
226	>	args_info->gofz_help = gengetopt_args_info_help[29] ;
227	>	args_info->r_theta_help = gengetopt_args_info_help[30] ;
228	>	args_info->r_omega_help = gengetopt_args_info_help[31] ;
229	>	args_info->r_z_help = gengetopt_args_info_help[32] ;
230	>	args_info->theta_omega_help = gengetopt_args_info_help[33] ;
231	>	args_info->gxyz_help = gengetopt_args_info_help[34] ;
232	>	args_info->twodgofr_help = gengetopt_args_info_help[35] ;
233	>	args_info->p2_help = gengetopt_args_info_help[36] ;
234	>	args_info->rp2_help = gengetopt_args_info_help[37] ;
235	>	args_info->scd_help = gengetopt_args_info_help[38] ;
236	>	args_info->density_help = gengetopt_args_info_help[39] ;
237	>	args_info->slab_density_help = gengetopt_args_info_help[40] ;
238	>	args_info->p_angle_help = gengetopt_args_info_help[41] ;
239	>	args_info->hxy_help = gengetopt_args_info_help[42] ;
240	>	args_info->rho_r_help = gengetopt_args_info_help[43] ;
241	>	args_info->hullvol_help = gengetopt_args_info_help[44] ;
242
243		}
244
#	Line 319 | Line 330 | cmdline_parser_release (struct gengetopt_args_info *ar
330		free_string_field (&(args_info->nbins_y_orig));
331		free_string_field (&(args_info->nbins_z_orig));
332		free_string_field (&(args_info->nanglebins_orig));
322	–	free_string_field (&(args_info->length_orig));
333		free_string_field (&(args_info->rcut_orig));
334	+	free_string_field (&(args_info->dz_orig));
335	+	free_string_field (&(args_info->length_orig));
336	+	free_string_field (&(args_info->zlength_orig));
337		free_string_field (&(args_info->zoffset_orig));
338		free_string_field (&(args_info->sele1_arg));
339		free_string_field (&(args_info->sele1_orig));
#	Line 391 | Line 404 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
404		write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
405		if (args_info->nanglebins_given)
406		write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
394	–	if (args_info->length_given)
395	–	write_into_file(outfile, "length", args_info->length_orig, 0);
407		if (args_info->rcut_given)
408		write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
409	+	if (args_info->dz_given)
410	+	write_into_file(outfile, "dz", args_info->dz_orig, 0);
411	+	if (args_info->length_given)
412	+	write_into_file(outfile, "length", args_info->length_orig, 0);
413	+	if (args_info->zlength_given)
414	+	write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
415		if (args_info->zoffset_given)
416		write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
417		if (args_info->sele1_given)
#	Line 435 | Line 452 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
452		write_into_file(outfile, "theta_omega", 0, 0 );
453		if (args_info->gxyz_given)
454		write_into_file(outfile, "gxyz", 0, 0 );
455	+	if (args_info->twodgofr_given)
456	+	write_into_file(outfile, "twodgofr", 0, 0 );
457		if (args_info->p2_given)
458		write_into_file(outfile, "p2", 0, 0 );
459		if (args_info->rp2_given)
#	Line 516 | Line 535 | reset_group_staticProps(struct gengetopt_args_info *ar
535		args_info->r_z_given = 0 ;
536		args_info->theta_omega_given = 0 ;
537		args_info->gxyz_given = 0 ;
538	+	args_info->twodgofr_given = 0 ;
539		args_info->p2_given = 0 ;
540		args_info->rp2_given = 0 ;
541		args_info->scd_given = 0 ;
#	Line 775 | Line 795 | cmdline_parser_internal (int argc, char * const *argv,
795		{ "nbins_y",    1, NULL, 'y' },
796		{ "nbins_z",    1, NULL, 0 },
797		{ "nanglebins", 1, NULL, 'a' },
778	–	{ "length",     1, NULL, 0 },
798		{ "rcut",       1, NULL, 'c' },
799	+	{ "dz", 1, NULL, 0 },
800	+	{ "length",     1, NULL, 0 },
801	+	{ "zlength",    1, NULL, 0 },
802		{ "zoffset",    1, NULL, 'z' },
803		{ "sele1",      1, NULL, 0 },
804		{ "sele2",      1, NULL, 0 },
#	Line 797 | Line 819 | cmdline_parser_internal (int argc, char * const *argv,
819		{ "r_z",        0, NULL, 0 },
820		{ "theta_omega",        0, NULL, 0 },
821		{ "gxyz",       0, NULL, 0 },
822	+	{ "twodgofr",   0, NULL, 0 },
823		{ "p2", 0, NULL, 'p' },
824		{ "rp2",        0, NULL, 0 },
825		{ "scd",        0, NULL, 's' },
#	Line 1009 | Line 1032 | cmdline_parser_internal (int argc, char * const *argv,
1032		goto failure;
1033
1034		}
1035	+	/* slab width (dz).  */
1036	+	else if (strcmp (long_options[option_index].name, "dz") == 0)
1037	+	{
1038	+
1039	+
1040	+	if (update_arg( (void *)&(args_info->dz_arg),
1041	+	&(args_info->dz_orig), &(args_info->dz_given),
1042	+	&(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE,
1043	+	check_ambiguity, override, 0, 0,
1044	+	"dz", '-',
1045	+	additional_error))
1046	+	goto failure;
1047	+
1048	+	}
1049		/* maximum length (Defaults to 1/2 smallest length of first frame).  */
1050		else if (strcmp (long_options[option_index].name, "length") == 0)
1051		{
#	Line 1023 | Line 1060 | cmdline_parser_internal (int argc, char * const *argv,
1060		goto failure;
1061
1062		}
1063	+	/* maximum length (Defaults to 1/2 smallest length of first frame).  */
1064	+	else if (strcmp (long_options[option_index].name, "zlength") == 0)
1065	+	{
1066	+
1067	+
1068	+	if (update_arg( (void *)&(args_info->zlength_arg),
1069	+	&(args_info->zlength_orig), &(args_info->zlength_given),
1070	+	&(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1071	+	check_ambiguity, override, 0, 0,
1072	+	"zlength", '-',
1073	+	additional_error))
1074	+	goto failure;
1075	+
1076	+	}
1077		/* select the first stuntdouble set.  */
1078		else if (strcmp (long_options[option_index].name, "sele1") == 0)
1079		{
#	Line 1302 | Line 1353 | cmdline_parser_internal (int argc, char * const *argv,
1353		goto failure;
1354
1355		}
1356	+	/* 2D g(r) (Slab width --dz must be specified).  */
1357	+	else if (strcmp (long_options[option_index].name, "twodgofr") == 0)
1358	+	{
1359	+
1360	+	if (args_info->staticProps_group_counter && override)
1361	+	reset_group_staticProps (args_info);
1362	+	args_info->staticProps_group_counter += 1;
1363	+
1364	+	if (update_arg( 0 ,
1365	+	0 , &(args_info->twodgofr_given),
1366	+	&(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO,
1367	+	check_ambiguity, override, 0, 0,
1368	+	"twodgofr", '-',
1369	+	additional_error))
1370	+	goto failure;
1371	+
1372	+	}
1373		/* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1374		else if (strcmp (long_options[option_index].name, "rp2") == 0)
1375		{

Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (property svn:keywords):
Revision 1440 by gezelter, Thu Apr 29 14:41:48 2010 UTC vs.
Revision 1454 by gezelter, Wed Jun 23 19:25:02 2010 UTC

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

Diff Legend

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+	Added lines
<	Changed lines
>	Changed lines