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root/OpenMD/branches/development/src/applications/staticProps/StaticPropsCmd.c
Revision: 1445
Committed: Tue Jun 8 20:26:50 2010 UTC (14 years, 10 months ago) by chuckv
Content type: text/plain
Original Path: trunk/src/applications/staticProps/StaticPropsCmd.c
File size: 50374 byte(s)
Log Message: 
Changes to gofrz so you can specify the z length

File Contents

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

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