# | Line 1 | Line 1 | |
---|---|---|
1 | /* | |
2 | < | File autogenerated by gengetopt version 2.11 |
2 | > | File autogenerated by gengetopt version 2.19.1 |
3 | generated with the following command: | |
4 | < | /home/maul/gezelter/tim/bin/gengetopt -i StaticProps.ggo -F StaticPropsCmd |
4 | > | gengetopt --file-name=StaticPropsCmd -u |
5 | ||
6 | The developers of gengetopt consider the fixed text that goes in all | |
7 | gengetopt output files to be in the public domain: | |
8 | we make no copyright claims on it. | |
9 | */ | |
10 | ||
11 | – | |
12 | – | #include <stdio.h> |
13 | – | #include <stdlib.h> |
14 | – | #include <string.h> |
15 | – | |
11 | /* If we use autoconf. */ | |
12 | #ifdef HAVE_CONFIG_H | |
13 | #include "config.h" | |
14 | #endif | |
15 | ||
16 | + | #include <stdio.h> |
17 | + | #include <stdlib.h> |
18 | + | #include <string.h> |
19 | + | |
20 | #include "getopt.h" | |
21 | ||
22 | #include "StaticPropsCmd.h" | |
23 | ||
24 | + | const char *gengetopt_args_info_purpose = ""; |
25 | + | |
26 | + | const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]... [FILES]..."; |
27 | + | |
28 | + | const char *gengetopt_args_info_description = ""; |
29 | + | |
30 | + | const char *gengetopt_args_info_help[] = { |
31 | + | " -h, --help Print help and exit", |
32 | + | " -V, --version Print version and exit", |
33 | + | " -i, --input=filename input dump file", |
34 | + | " -o, --output=filename output file name", |
35 | + | " -n, --step=INT process every n frame (default=`1')", |
36 | + | " -b, --nbins=INT number of bins (general purpose) \n (default=`100')", |
37 | + | " -x, --nbins_x=INT number of bins in x axis (default=`100')", |
38 | + | " -y, --nbins_y=INT number of bins in y axis (default=`100')", |
39 | + | " -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)", |
41 | + | " -c, --rcut=DOUBLE cutoff radius (rcut)", |
42 | + | " -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')", |
43 | + | " --sele1=selection script select the first stuntdouble set", |
44 | + | " --sele2=selection script select the second stuntdouble set", |
45 | + | " --sele3=selection script select the third stuntdouble set", |
46 | + | " --refsele=selection script\n select reference (use and only use with --gxyz)", |
47 | + | " --molname=STRING molecule name", |
48 | + | " --begin=INT begin internal index", |
49 | + | " --end=INT end internal index", |
50 | + | " --radius=DOUBLE nanoparticle radius", |
51 | + | "\n Group: staticProps\n an option of this group is required", |
52 | + | " --bo bond order parameter (--rcut must be specified)", |
53 | + | " --bor bond order parameter as a function of radius \n (--rcut must be specified)", |
54 | + | " --bad N(theta) bond angle density within (--rcut must \n be specified)", |
55 | + | " -g, --gofr g(r)", |
56 | + | " --gofz g(z)", |
57 | + | " --r_theta g(r, cos(theta))", |
58 | + | " --r_omega g(r, cos(omega))", |
59 | + | " --theta_omega g(cos(theta), cos(omega))", |
60 | + | " --gxyz g(x, y, z)", |
61 | + | " -p, --p2 p2 order parameter (--sele1 and --sele2 must be \n specified)", |
62 | + | " --rp2 rp2 order parameter (--sele1 and --sele2 must \n be specified)", |
63 | + | " -s, --scd scd order parameter (either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)", |
64 | + | " -d, --density density plot", |
65 | + | " --slab_density slab density", |
66 | + | " --hxy hxy", |
67 | + | " --rho_r rho of R", |
68 | + | " --hullvol hull volume of nanoparticle", |
69 | + | 0 |
70 | + | }; |
71 | + | |
72 | + | static |
73 | + | void clear_given (struct gengetopt_args_info *args_info); |
74 | + | static |
75 | + | void clear_args (struct gengetopt_args_info *args_info); |
76 | + | |
77 | + | static int |
78 | + | cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error); |
79 | + | |
80 | + | static int |
81 | + | cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error); |
82 | + | |
83 | + | static char * |
84 | + | gengetopt_strdup (const char *s); |
85 | + | |
86 | + | static |
87 | + | void clear_given (struct gengetopt_args_info *args_info) |
88 | + | { |
89 | + | args_info->help_given = 0 ; |
90 | + | args_info->version_given = 0 ; |
91 | + | args_info->input_given = 0 ; |
92 | + | args_info->output_given = 0 ; |
93 | + | args_info->step_given = 0 ; |
94 | + | args_info->nbins_given = 0 ; |
95 | + | args_info->nbins_x_given = 0 ; |
96 | + | args_info->nbins_y_given = 0 ; |
97 | + | args_info->nanglebins_given = 0 ; |
98 | + | args_info->length_given = 0 ; |
99 | + | args_info->rcut_given = 0 ; |
100 | + | args_info->zoffset_given = 0 ; |
101 | + | args_info->sele1_given = 0 ; |
102 | + | args_info->sele2_given = 0 ; |
103 | + | args_info->sele3_given = 0 ; |
104 | + | args_info->refsele_given = 0 ; |
105 | + | args_info->molname_given = 0 ; |
106 | + | args_info->begin_given = 0 ; |
107 | + | args_info->end_given = 0 ; |
108 | + | args_info->radius_given = 0 ; |
109 | + | args_info->bo_given = 0 ; |
110 | + | args_info->bor_given = 0 ; |
111 | + | args_info->bad_given = 0 ; |
112 | + | args_info->gofr_given = 0 ; |
113 | + | args_info->gofz_given = 0 ; |
114 | + | args_info->r_theta_given = 0 ; |
115 | + | args_info->r_omega_given = 0 ; |
116 | + | args_info->theta_omega_given = 0 ; |
117 | + | args_info->gxyz_given = 0 ; |
118 | + | args_info->p2_given = 0 ; |
119 | + | args_info->rp2_given = 0 ; |
120 | + | args_info->scd_given = 0 ; |
121 | + | args_info->density_given = 0 ; |
122 | + | args_info->slab_density_given = 0 ; |
123 | + | args_info->hxy_given = 0 ; |
124 | + | args_info->rho_r_given = 0 ; |
125 | + | args_info->hullvol_given = 0 ; |
126 | + | args_info->staticProps_group_counter = 0 ; |
127 | + | } |
128 | + | |
129 | + | static |
130 | + | void clear_args (struct gengetopt_args_info *args_info) |
131 | + | { |
132 | + | args_info->input_arg = NULL; |
133 | + | args_info->input_orig = NULL; |
134 | + | args_info->output_arg = NULL; |
135 | + | args_info->output_orig = NULL; |
136 | + | args_info->step_arg = 1; |
137 | + | args_info->step_orig = NULL; |
138 | + | args_info->nbins_arg = 100; |
139 | + | args_info->nbins_orig = NULL; |
140 | + | args_info->nbins_x_arg = 100; |
141 | + | args_info->nbins_x_orig = NULL; |
142 | + | args_info->nbins_y_arg = 100; |
143 | + | args_info->nbins_y_orig = NULL; |
144 | + | args_info->nanglebins_arg = 50; |
145 | + | args_info->nanglebins_orig = NULL; |
146 | + | args_info->length_orig = NULL; |
147 | + | args_info->rcut_orig = NULL; |
148 | + | args_info->zoffset_arg = 0; |
149 | + | args_info->zoffset_orig = NULL; |
150 | + | args_info->sele1_arg = NULL; |
151 | + | args_info->sele1_orig = NULL; |
152 | + | args_info->sele2_arg = NULL; |
153 | + | args_info->sele2_orig = NULL; |
154 | + | args_info->sele3_arg = NULL; |
155 | + | args_info->sele3_orig = NULL; |
156 | + | args_info->refsele_arg = NULL; |
157 | + | args_info->refsele_orig = NULL; |
158 | + | args_info->molname_arg = NULL; |
159 | + | args_info->molname_orig = NULL; |
160 | + | args_info->begin_orig = NULL; |
161 | + | args_info->end_orig = NULL; |
162 | + | args_info->radius_orig = NULL; |
163 | + | |
164 | + | } |
165 | + | |
166 | + | static |
167 | + | void init_args_info(struct gengetopt_args_info *args_info) |
168 | + | { |
169 | + | args_info->help_help = gengetopt_args_info_help[0] ; |
170 | + | args_info->version_help = gengetopt_args_info_help[1] ; |
171 | + | args_info->input_help = gengetopt_args_info_help[2] ; |
172 | + | args_info->output_help = gengetopt_args_info_help[3] ; |
173 | + | args_info->step_help = gengetopt_args_info_help[4] ; |
174 | + | args_info->nbins_help = gengetopt_args_info_help[5] ; |
175 | + | args_info->nbins_x_help = gengetopt_args_info_help[6] ; |
176 | + | args_info->nbins_y_help = gengetopt_args_info_help[7] ; |
177 | + | args_info->nanglebins_help = gengetopt_args_info_help[8] ; |
178 | + | args_info->length_help = gengetopt_args_info_help[9] ; |
179 | + | args_info->rcut_help = gengetopt_args_info_help[10] ; |
180 | + | args_info->zoffset_help = gengetopt_args_info_help[11] ; |
181 | + | args_info->sele1_help = gengetopt_args_info_help[12] ; |
182 | + | args_info->sele2_help = gengetopt_args_info_help[13] ; |
183 | + | args_info->sele3_help = gengetopt_args_info_help[14] ; |
184 | + | args_info->refsele_help = gengetopt_args_info_help[15] ; |
185 | + | args_info->molname_help = gengetopt_args_info_help[16] ; |
186 | + | args_info->begin_help = gengetopt_args_info_help[17] ; |
187 | + | args_info->end_help = gengetopt_args_info_help[18] ; |
188 | + | args_info->radius_help = gengetopt_args_info_help[19] ; |
189 | + | args_info->bo_help = gengetopt_args_info_help[20] ; |
190 | + | args_info->bor_help = gengetopt_args_info_help[21] ; |
191 | + | args_info->bad_help = gengetopt_args_info_help[22] ; |
192 | + | args_info->gofr_help = gengetopt_args_info_help[23] ; |
193 | + | args_info->gofz_help = gengetopt_args_info_help[24] ; |
194 | + | args_info->r_theta_help = gengetopt_args_info_help[25] ; |
195 | + | args_info->r_omega_help = gengetopt_args_info_help[26] ; |
196 | + | args_info->theta_omega_help = gengetopt_args_info_help[27] ; |
197 | + | args_info->gxyz_help = gengetopt_args_info_help[28] ; |
198 | + | args_info->p2_help = gengetopt_args_info_help[29] ; |
199 | + | args_info->rp2_help = gengetopt_args_info_help[30] ; |
200 | + | args_info->scd_help = gengetopt_args_info_help[31] ; |
201 | + | args_info->density_help = gengetopt_args_info_help[32] ; |
202 | + | args_info->slab_density_help = gengetopt_args_info_help[33] ; |
203 | + | args_info->hxy_help = gengetopt_args_info_help[34] ; |
204 | + | args_info->rho_r_help = gengetopt_args_info_help[35] ; |
205 | + | args_info->hullvol_help = gengetopt_args_info_help[36] ; |
206 | + | |
207 | + | } |
208 | + | |
209 | void | |
210 | cmdline_parser_print_version (void) | |
211 | { | |
# | Line 31 | Line 215 | cmdline_parser_print_help (void) | |
215 | void | |
216 | cmdline_parser_print_help (void) | |
217 | { | |
218 | + | int i = 0; |
219 | cmdline_parser_print_version (); | |
220 | < | printf("\n" |
221 | < | "Usage: %s [OPTIONS]...\n", CMDLINE_PARSER_PACKAGE); |
222 | < | printf("\n"); |
223 | < | printf(" -h, --help Print help and exit\n"); |
224 | < | printf(" -V, --version Print version and exit\n"); |
225 | < | printf(" -i, --input=filename input dump file\n"); |
226 | < | printf(" -o, --output=filename output file name\n"); |
227 | < | printf(" -n, --step=INT process every n frame (default=`1')\n"); |
228 | < | printf(" -r, --nrbins=INT number of bins for distance (default=`100')\n"); |
229 | < | printf(" -a, --nanglebins=INT number of bins for cos(angle) (default=\n `50')\n"); |
230 | < | printf(" -l, --length=DOUBLE maximum length (Defaults to 1/2 smallest \n length of first frame)\n"); |
46 | < | printf(" --sele1=selection script select the first stuntdouble set\n"); |
47 | < | printf(" --sele2=selection script select the second stuntdouble set\n"); |
48 | < | printf(" --sele3=selection script select the third stuntdouble set\n"); |
49 | < | printf(" --refsele=selection script select reference (use and only use with \n --gxyz)\n"); |
50 | < | printf(" --molname=STRING molecule name\n"); |
51 | < | printf(" --begin=INT begin interanl index\n"); |
52 | < | printf(" --end=INT end internal index\n"); |
53 | < | printf("\n"); |
54 | < | printf(" Group: staticProps an option of this group is required\n"); |
55 | < | printf(" --gofr g(r)\n"); |
56 | < | printf(" --r_theta g(r, cos(theta))\n"); |
57 | < | printf(" --r_omega g(r, cos(omega))\n"); |
58 | < | printf(" --theta_omega g(cos(theta), cos(omega))\n"); |
59 | < | printf(" --gxyz g(x, y, z)\n"); |
60 | < | printf(" --p2 p2 order parameter (--sele1 and --sele2 must \n be specified)\n"); |
61 | < | printf(" --scd scd order parameter(either --sele1, --sele2, \n --sele3 are specified or --molname, \n --begin, --end are specified)\n"); |
62 | < | printf(" --density density plot (--sele1 must be specified)\n"); |
220 | > | |
221 | > | if (strlen(gengetopt_args_info_purpose) > 0) |
222 | > | printf("\n%s\n", gengetopt_args_info_purpose); |
223 | > | |
224 | > | printf("\n%s\n\n", gengetopt_args_info_usage); |
225 | > | |
226 | > | if (strlen(gengetopt_args_info_description) > 0) |
227 | > | printf("%s\n", gengetopt_args_info_description); |
228 | > | |
229 | > | while (gengetopt_args_info_help[i]) |
230 | > | printf("%s\n", gengetopt_args_info_help[i++]); |
231 | } | |
232 | ||
233 | + | void |
234 | + | cmdline_parser_init (struct gengetopt_args_info *args_info) |
235 | + | { |
236 | + | clear_given (args_info); |
237 | + | clear_args (args_info); |
238 | + | init_args_info (args_info); |
239 | ||
240 | < | static char *gengetopt_strdup (const char *s); |
240 | > | args_info->inputs = NULL; |
241 | > | args_info->inputs_num = 0; |
242 | > | } |
243 | > | |
244 | > | static void |
245 | > | cmdline_parser_release (struct gengetopt_args_info *args_info) |
246 | > | { |
247 | > | |
248 | > | unsigned int i; |
249 | > | if (args_info->input_arg) |
250 | > | { |
251 | > | free (args_info->input_arg); /* free previous argument */ |
252 | > | args_info->input_arg = 0; |
253 | > | } |
254 | > | if (args_info->input_orig) |
255 | > | { |
256 | > | free (args_info->input_orig); /* free previous argument */ |
257 | > | args_info->input_orig = 0; |
258 | > | } |
259 | > | if (args_info->output_arg) |
260 | > | { |
261 | > | free (args_info->output_arg); /* free previous argument */ |
262 | > | args_info->output_arg = 0; |
263 | > | } |
264 | > | if (args_info->output_orig) |
265 | > | { |
266 | > | free (args_info->output_orig); /* free previous argument */ |
267 | > | args_info->output_orig = 0; |
268 | > | } |
269 | > | if (args_info->step_orig) |
270 | > | { |
271 | > | free (args_info->step_orig); /* free previous argument */ |
272 | > | args_info->step_orig = 0; |
273 | > | } |
274 | > | if (args_info->nbins_orig) |
275 | > | { |
276 | > | free (args_info->nbins_orig); /* free previous argument */ |
277 | > | args_info->nbins_orig = 0; |
278 | > | } |
279 | > | if (args_info->nbins_x_orig) |
280 | > | { |
281 | > | free (args_info->nbins_x_orig); /* free previous argument */ |
282 | > | args_info->nbins_x_orig = 0; |
283 | > | } |
284 | > | if (args_info->nbins_y_orig) |
285 | > | { |
286 | > | free (args_info->nbins_y_orig); /* free previous argument */ |
287 | > | args_info->nbins_y_orig = 0; |
288 | > | } |
289 | > | if (args_info->nanglebins_orig) |
290 | > | { |
291 | > | free (args_info->nanglebins_orig); /* free previous argument */ |
292 | > | args_info->nanglebins_orig = 0; |
293 | > | } |
294 | > | if (args_info->length_orig) |
295 | > | { |
296 | > | free (args_info->length_orig); /* free previous argument */ |
297 | > | args_info->length_orig = 0; |
298 | > | } |
299 | > | if (args_info->rcut_orig) |
300 | > | { |
301 | > | free (args_info->rcut_orig); /* free previous argument */ |
302 | > | args_info->rcut_orig = 0; |
303 | > | } |
304 | > | if (args_info->zoffset_orig) |
305 | > | { |
306 | > | free (args_info->zoffset_orig); /* free previous argument */ |
307 | > | args_info->zoffset_orig = 0; |
308 | > | } |
309 | > | if (args_info->sele1_arg) |
310 | > | { |
311 | > | free (args_info->sele1_arg); /* free previous argument */ |
312 | > | args_info->sele1_arg = 0; |
313 | > | } |
314 | > | if (args_info->sele1_orig) |
315 | > | { |
316 | > | free (args_info->sele1_orig); /* free previous argument */ |
317 | > | args_info->sele1_orig = 0; |
318 | > | } |
319 | > | if (args_info->sele2_arg) |
320 | > | { |
321 | > | free (args_info->sele2_arg); /* free previous argument */ |
322 | > | args_info->sele2_arg = 0; |
323 | > | } |
324 | > | if (args_info->sele2_orig) |
325 | > | { |
326 | > | free (args_info->sele2_orig); /* free previous argument */ |
327 | > | args_info->sele2_orig = 0; |
328 | > | } |
329 | > | if (args_info->sele3_arg) |
330 | > | { |
331 | > | free (args_info->sele3_arg); /* free previous argument */ |
332 | > | args_info->sele3_arg = 0; |
333 | > | } |
334 | > | if (args_info->sele3_orig) |
335 | > | { |
336 | > | free (args_info->sele3_orig); /* free previous argument */ |
337 | > | args_info->sele3_orig = 0; |
338 | > | } |
339 | > | if (args_info->refsele_arg) |
340 | > | { |
341 | > | free (args_info->refsele_arg); /* free previous argument */ |
342 | > | args_info->refsele_arg = 0; |
343 | > | } |
344 | > | if (args_info->refsele_orig) |
345 | > | { |
346 | > | free (args_info->refsele_orig); /* free previous argument */ |
347 | > | args_info->refsele_orig = 0; |
348 | > | } |
349 | > | if (args_info->molname_arg) |
350 | > | { |
351 | > | free (args_info->molname_arg); /* free previous argument */ |
352 | > | args_info->molname_arg = 0; |
353 | > | } |
354 | > | if (args_info->molname_orig) |
355 | > | { |
356 | > | free (args_info->molname_orig); /* free previous argument */ |
357 | > | args_info->molname_orig = 0; |
358 | > | } |
359 | > | if (args_info->begin_orig) |
360 | > | { |
361 | > | free (args_info->begin_orig); /* free previous argument */ |
362 | > | args_info->begin_orig = 0; |
363 | > | } |
364 | > | if (args_info->end_orig) |
365 | > | { |
366 | > | free (args_info->end_orig); /* free previous argument */ |
367 | > | args_info->end_orig = 0; |
368 | > | } |
369 | > | if (args_info->radius_orig) |
370 | > | { |
371 | > | free (args_info->radius_orig); /* free previous argument */ |
372 | > | args_info->radius_orig = 0; |
373 | > | } |
374 | > | |
375 | > | for (i = 0; i < args_info->inputs_num; ++i) |
376 | > | free (args_info->inputs [i]); |
377 | > | |
378 | > | if (args_info->inputs_num) |
379 | > | free (args_info->inputs); |
380 | > | |
381 | > | clear_given (args_info); |
382 | > | } |
383 | > | |
384 | > | int |
385 | > | cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info) |
386 | > | { |
387 | > | FILE *outfile; |
388 | > | int i = 0; |
389 | > | |
390 | > | outfile = fopen(filename, "w"); |
391 | > | |
392 | > | if (!outfile) |
393 | > | { |
394 | > | fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename); |
395 | > | return EXIT_FAILURE; |
396 | > | } |
397 | > | |
398 | > | if (args_info->help_given) { |
399 | > | fprintf(outfile, "%s\n", "help"); |
400 | > | } |
401 | > | if (args_info->version_given) { |
402 | > | fprintf(outfile, "%s\n", "version"); |
403 | > | } |
404 | > | if (args_info->input_given) { |
405 | > | if (args_info->input_orig) { |
406 | > | fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig); |
407 | > | } else { |
408 | > | fprintf(outfile, "%s\n", "input"); |
409 | > | } |
410 | > | } |
411 | > | if (args_info->output_given) { |
412 | > | if (args_info->output_orig) { |
413 | > | fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig); |
414 | > | } else { |
415 | > | fprintf(outfile, "%s\n", "output"); |
416 | > | } |
417 | > | } |
418 | > | if (args_info->step_given) { |
419 | > | if (args_info->step_orig) { |
420 | > | fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig); |
421 | > | } else { |
422 | > | fprintf(outfile, "%s\n", "step"); |
423 | > | } |
424 | > | } |
425 | > | if (args_info->nbins_given) { |
426 | > | if (args_info->nbins_orig) { |
427 | > | fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig); |
428 | > | } else { |
429 | > | fprintf(outfile, "%s\n", "nbins"); |
430 | > | } |
431 | > | } |
432 | > | if (args_info->nbins_x_given) { |
433 | > | if (args_info->nbins_x_orig) { |
434 | > | fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig); |
435 | > | } else { |
436 | > | fprintf(outfile, "%s\n", "nbins_x"); |
437 | > | } |
438 | > | } |
439 | > | if (args_info->nbins_y_given) { |
440 | > | if (args_info->nbins_y_orig) { |
441 | > | fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig); |
442 | > | } else { |
443 | > | fprintf(outfile, "%s\n", "nbins_y"); |
444 | > | } |
445 | > | } |
446 | > | if (args_info->nanglebins_given) { |
447 | > | if (args_info->nanglebins_orig) { |
448 | > | fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig); |
449 | > | } else { |
450 | > | fprintf(outfile, "%s\n", "nanglebins"); |
451 | > | } |
452 | > | } |
453 | > | if (args_info->length_given) { |
454 | > | if (args_info->length_orig) { |
455 | > | fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig); |
456 | > | } else { |
457 | > | fprintf(outfile, "%s\n", "length"); |
458 | > | } |
459 | > | } |
460 | > | if (args_info->rcut_given) { |
461 | > | if (args_info->rcut_orig) { |
462 | > | fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig); |
463 | > | } else { |
464 | > | fprintf(outfile, "%s\n", "rcut"); |
465 | > | } |
466 | > | } |
467 | > | if (args_info->zoffset_given) { |
468 | > | if (args_info->zoffset_orig) { |
469 | > | fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig); |
470 | > | } else { |
471 | > | fprintf(outfile, "%s\n", "zoffset"); |
472 | > | } |
473 | > | } |
474 | > | if (args_info->sele1_given) { |
475 | > | if (args_info->sele1_orig) { |
476 | > | fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig); |
477 | > | } else { |
478 | > | fprintf(outfile, "%s\n", "sele1"); |
479 | > | } |
480 | > | } |
481 | > | if (args_info->sele2_given) { |
482 | > | if (args_info->sele2_orig) { |
483 | > | fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig); |
484 | > | } else { |
485 | > | fprintf(outfile, "%s\n", "sele2"); |
486 | > | } |
487 | > | } |
488 | > | if (args_info->sele3_given) { |
489 | > | if (args_info->sele3_orig) { |
490 | > | fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig); |
491 | > | } else { |
492 | > | fprintf(outfile, "%s\n", "sele3"); |
493 | > | } |
494 | > | } |
495 | > | if (args_info->refsele_given) { |
496 | > | if (args_info->refsele_orig) { |
497 | > | fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig); |
498 | > | } else { |
499 | > | fprintf(outfile, "%s\n", "refsele"); |
500 | > | } |
501 | > | } |
502 | > | if (args_info->molname_given) { |
503 | > | if (args_info->molname_orig) { |
504 | > | fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig); |
505 | > | } else { |
506 | > | fprintf(outfile, "%s\n", "molname"); |
507 | > | } |
508 | > | } |
509 | > | if (args_info->begin_given) { |
510 | > | if (args_info->begin_orig) { |
511 | > | fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig); |
512 | > | } else { |
513 | > | fprintf(outfile, "%s\n", "begin"); |
514 | > | } |
515 | > | } |
516 | > | if (args_info->end_given) { |
517 | > | if (args_info->end_orig) { |
518 | > | fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig); |
519 | > | } else { |
520 | > | fprintf(outfile, "%s\n", "end"); |
521 | > | } |
522 | > | } |
523 | > | if (args_info->radius_given) { |
524 | > | if (args_info->radius_orig) { |
525 | > | fprintf(outfile, "%s=\"%s\"\n", "radius", args_info->radius_orig); |
526 | > | } else { |
527 | > | fprintf(outfile, "%s\n", "radius"); |
528 | > | } |
529 | > | } |
530 | > | if (args_info->bo_given) { |
531 | > | fprintf(outfile, "%s\n", "bo"); |
532 | > | } |
533 | > | if (args_info->bor_given) { |
534 | > | fprintf(outfile, "%s\n", "bor"); |
535 | > | } |
536 | > | if (args_info->bad_given) { |
537 | > | fprintf(outfile, "%s\n", "bad"); |
538 | > | } |
539 | > | if (args_info->gofr_given) { |
540 | > | fprintf(outfile, "%s\n", "gofr"); |
541 | > | } |
542 | > | if (args_info->gofz_given) { |
543 | > | fprintf(outfile, "%s\n", "gofz"); |
544 | > | } |
545 | > | if (args_info->r_theta_given) { |
546 | > | fprintf(outfile, "%s\n", "r_theta"); |
547 | > | } |
548 | > | if (args_info->r_omega_given) { |
549 | > | fprintf(outfile, "%s\n", "r_omega"); |
550 | > | } |
551 | > | if (args_info->theta_omega_given) { |
552 | > | fprintf(outfile, "%s\n", "theta_omega"); |
553 | > | } |
554 | > | if (args_info->gxyz_given) { |
555 | > | fprintf(outfile, "%s\n", "gxyz"); |
556 | > | } |
557 | > | if (args_info->p2_given) { |
558 | > | fprintf(outfile, "%s\n", "p2"); |
559 | > | } |
560 | > | if (args_info->rp2_given) { |
561 | > | fprintf(outfile, "%s\n", "rp2"); |
562 | > | } |
563 | > | if (args_info->scd_given) { |
564 | > | fprintf(outfile, "%s\n", "scd"); |
565 | > | } |
566 | > | if (args_info->density_given) { |
567 | > | fprintf(outfile, "%s\n", "density"); |
568 | > | } |
569 | > | if (args_info->slab_density_given) { |
570 | > | fprintf(outfile, "%s\n", "slab_density"); |
571 | > | } |
572 | > | if (args_info->hxy_given) { |
573 | > | fprintf(outfile, "%s\n", "hxy"); |
574 | > | } |
575 | > | if (args_info->rho_r_given) { |
576 | > | fprintf(outfile, "%s\n", "rho_r"); |
577 | > | } |
578 | > | if (args_info->hullvol_given) { |
579 | > | fprintf(outfile, "%s\n", "hullvol"); |
580 | > | } |
581 | > | |
582 | > | fclose (outfile); |
583 | ||
584 | + | i = EXIT_SUCCESS; |
585 | + | return i; |
586 | + | } |
587 | + | |
588 | + | void |
589 | + | cmdline_parser_free (struct gengetopt_args_info *args_info) |
590 | + | { |
591 | + | cmdline_parser_release (args_info); |
592 | + | } |
593 | + | |
594 | + | |
595 | /* gengetopt_strdup() */ | |
596 | /* strdup.c replacement of strdup, which is not standard */ | |
597 | char * | |
598 | gengetopt_strdup (const char *s) | |
599 | { | |
600 | < | char *result = (char*)malloc(strlen(s) + 1); |
600 | > | char *result = NULL; |
601 | > | if (!s) |
602 | > | return result; |
603 | > | |
604 | > | result = (char*)malloc(strlen(s) + 1); |
605 | if (result == (char*)0) | |
606 | return (char*)0; | |
607 | strcpy(result, s); | |
608 | return result; | |
609 | } | |
610 | ||
611 | < | int |
612 | < | cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
82 | < | { |
83 | < | int c; /* Character of the parsed option. */ |
84 | < | int missing_required_options = 0; |
85 | < | int staticProps_group_counter = 0; |
86 | < | |
611 | > | static void |
612 | > | reset_group_staticProps(struct gengetopt_args_info *args_info); |
613 | ||
614 | < | args_info->help_given = 0 ; |
615 | < | args_info->version_given = 0 ; |
616 | < | args_info->input_given = 0 ; |
617 | < | args_info->output_given = 0 ; |
618 | < | args_info->step_given = 0 ; |
619 | < | args_info->nrbins_given = 0 ; |
620 | < | args_info->nanglebins_given = 0 ; |
621 | < | args_info->length_given = 0 ; |
622 | < | args_info->sele1_given = 0 ; |
97 | < | args_info->sele2_given = 0 ; |
98 | < | args_info->sele3_given = 0 ; |
99 | < | args_info->refsele_given = 0 ; |
100 | < | args_info->molname_given = 0 ; |
101 | < | args_info->begin_given = 0 ; |
102 | < | args_info->end_given = 0 ; |
614 | > | static void |
615 | > | reset_group_staticProps(struct gengetopt_args_info *args_info) |
616 | > | { |
617 | > | if (! args_info->staticProps_group_counter) |
618 | > | return; |
619 | > | |
620 | > | args_info->bo_given = 0 ; |
621 | > | args_info->bor_given = 0 ; |
622 | > | args_info->bad_given = 0 ; |
623 | args_info->gofr_given = 0 ; | |
624 | + | args_info->gofz_given = 0 ; |
625 | args_info->r_theta_given = 0 ; | |
626 | args_info->r_omega_given = 0 ; | |
627 | args_info->theta_omega_given = 0 ; | |
628 | args_info->gxyz_given = 0 ; | |
629 | args_info->p2_given = 0 ; | |
630 | + | args_info->rp2_given = 0 ; |
631 | args_info->scd_given = 0 ; | |
632 | args_info->density_given = 0 ; | |
633 | < | #define clear_args() { \ |
634 | < | args_info->input_arg = NULL; \ |
635 | < | args_info->output_arg = NULL; \ |
636 | < | args_info->step_arg = 1 ;\ |
637 | < | args_info->nrbins_arg = 100 ;\ |
638 | < | args_info->nanglebins_arg = 50 ;\ |
117 | < | args_info->sele1_arg = NULL; \ |
118 | < | args_info->sele2_arg = NULL; \ |
119 | < | args_info->sele3_arg = NULL; \ |
120 | < | args_info->refsele_arg = NULL; \ |
121 | < | args_info->molname_arg = NULL; \ |
633 | > | args_info->slab_density_given = 0 ; |
634 | > | args_info->hxy_given = 0 ; |
635 | > | args_info->rho_r_given = 0 ; |
636 | > | args_info->hullvol_given = 0 ; |
637 | > | |
638 | > | args_info->staticProps_group_counter = 0; |
639 | } | |
640 | ||
641 | < | clear_args(); |
641 | > | int |
642 | > | cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
643 | > | { |
644 | > | return cmdline_parser2 (argc, argv, args_info, 0, 1, 1); |
645 | > | } |
646 | ||
647 | + | int |
648 | + | cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
649 | + | { |
650 | + | int result; |
651 | + | |
652 | + | result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL); |
653 | + | |
654 | + | if (result == EXIT_FAILURE) |
655 | + | { |
656 | + | cmdline_parser_free (args_info); |
657 | + | exit (EXIT_FAILURE); |
658 | + | } |
659 | + | |
660 | + | return result; |
661 | + | } |
662 | + | |
663 | + | int |
664 | + | cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name) |
665 | + | { |
666 | + | int result = EXIT_SUCCESS; |
667 | + | |
668 | + | if (cmdline_parser_required2(args_info, prog_name, NULL) > 0) |
669 | + | result = EXIT_FAILURE; |
670 | + | |
671 | + | if (result == EXIT_FAILURE) |
672 | + | { |
673 | + | cmdline_parser_free (args_info); |
674 | + | exit (EXIT_FAILURE); |
675 | + | } |
676 | + | |
677 | + | return result; |
678 | + | } |
679 | + | |
680 | + | int |
681 | + | cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error) |
682 | + | { |
683 | + | int error = 0; |
684 | + | |
685 | + | /* checks for required options */ |
686 | + | if (! args_info->input_given) |
687 | + | { |
688 | + | fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : "")); |
689 | + | error = 1; |
690 | + | } |
691 | + | |
692 | + | if (args_info->staticProps_group_counter == 0) |
693 | + | { |
694 | + | 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 : "")); |
695 | + | error = 1; |
696 | + | } |
697 | + | |
698 | + | |
699 | + | /* checks for dependences among options */ |
700 | + | |
701 | + | return error; |
702 | + | } |
703 | + | |
704 | + | int |
705 | + | cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required, const char *additional_error) |
706 | + | { |
707 | + | int c; /* Character of the parsed option. */ |
708 | + | |
709 | + | int error = 0; |
710 | + | struct gengetopt_args_info local_args_info; |
711 | + | |
712 | + | if (initialize) |
713 | + | cmdline_parser_init (args_info); |
714 | + | |
715 | + | cmdline_parser_init (&local_args_info); |
716 | + | |
717 | optarg = 0; | |
718 | < | optind = 1; |
718 | > | optind = 0; |
719 | opterr = 1; | |
720 | optopt = '?'; | |
721 | ||
# | Line 139 | Line 730 | cmdline_parser (int argc, char * const *argv, struct g | |
730 | { "input", 1, NULL, 'i' }, | |
731 | { "output", 1, NULL, 'o' }, | |
732 | { "step", 1, NULL, 'n' }, | |
733 | < | { "nrbins", 1, NULL, 'r' }, |
733 | > | { "nbins", 1, NULL, 'b' }, |
734 | > | { "nbins_x", 1, NULL, 'x' }, |
735 | > | { "nbins_y", 1, NULL, 'y' }, |
736 | { "nanglebins", 1, NULL, 'a' }, | |
737 | < | { "length", 1, NULL, 'l' }, |
737 | > | { "length", 1, NULL, 0 }, |
738 | > | { "rcut", 1, NULL, 'c' }, |
739 | > | { "zoffset", 1, NULL, 'z' }, |
740 | { "sele1", 1, NULL, 0 }, | |
741 | { "sele2", 1, NULL, 0 }, | |
742 | { "sele3", 1, NULL, 0 }, | |
# | Line 149 | Line 744 | cmdline_parser (int argc, char * const *argv, struct g | |
744 | { "molname", 1, NULL, 0 }, | |
745 | { "begin", 1, NULL, 0 }, | |
746 | { "end", 1, NULL, 0 }, | |
747 | < | { "gofr", 0, NULL, 0 }, |
747 | > | { "radius", 1, NULL, 0 }, |
748 | > | { "bo", 0, NULL, 0 }, |
749 | > | { "bor", 0, NULL, 0 }, |
750 | > | { "bad", 0, NULL, 0 }, |
751 | > | { "gofr", 0, NULL, 'g' }, |
752 | > | { "gofz", 0, NULL, 0 }, |
753 | { "r_theta", 0, NULL, 0 }, | |
754 | { "r_omega", 0, NULL, 0 }, | |
755 | { "theta_omega", 0, NULL, 0 }, | |
756 | { "gxyz", 0, NULL, 0 }, | |
757 | < | { "p2", 0, NULL, 0 }, |
758 | < | { "scd", 0, NULL, 0 }, |
759 | < | { "density", 0, NULL, 0 }, |
757 | > | { "p2", 0, NULL, 'p' }, |
758 | > | { "rp2", 0, NULL, 0 }, |
759 | > | { "scd", 0, NULL, 's' }, |
760 | > | { "density", 0, NULL, 'd' }, |
761 | > | { "slab_density", 0, NULL, 0 }, |
762 | > | { "hxy", 0, NULL, 0 }, |
763 | > | { "rho_r", 0, NULL, 0 }, |
764 | > | { "hullvol", 0, NULL, 0 }, |
765 | { NULL, 0, NULL, 0 } | |
766 | }; | |
767 | ||
768 | stop_char = 0; | |
769 | < | c = getopt_long (argc, argv, "hVi:o:n:r:a:l:", long_options, &option_index); |
769 | > | c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index); |
770 | ||
771 | if (c == -1) break; /* Exit from `while (1)' loop. */ | |
772 | ||
773 | switch (c) | |
774 | { | |
775 | case 'h': /* Print help and exit. */ | |
171 | – | clear_args (); |
776 | cmdline_parser_print_help (); | |
777 | + | cmdline_parser_free (&local_args_info); |
778 | exit (EXIT_SUCCESS); | |
779 | ||
780 | case 'V': /* Print version and exit. */ | |
176 | – | clear_args (); |
781 | cmdline_parser_print_version (); | |
782 | + | cmdline_parser_free (&local_args_info); |
783 | exit (EXIT_SUCCESS); | |
784 | ||
785 | case 'i': /* input dump file. */ | |
786 | < | if (args_info->input_given) |
786 | > | if (local_args_info.input_given) |
787 | { | |
788 | < | fprintf (stderr, "%s: `--input' (`-i') option given more than once\n", CMDLINE_PARSER_PACKAGE); |
789 | < | clear_args (); |
185 | < | exit (EXIT_FAILURE); |
788 | > | fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
789 | > | goto failure; |
790 | } | |
791 | + | if (args_info->input_given && ! override) |
792 | + | continue; |
793 | + | local_args_info.input_given = 1; |
794 | args_info->input_given = 1; | |
795 | + | if (args_info->input_arg) |
796 | + | free (args_info->input_arg); /* free previous string */ |
797 | args_info->input_arg = gengetopt_strdup (optarg); | |
798 | + | if (args_info->input_orig) |
799 | + | free (args_info->input_orig); /* free previous string */ |
800 | + | args_info->input_orig = gengetopt_strdup (optarg); |
801 | break; | |
802 | ||
803 | case 'o': /* output file name. */ | |
804 | < | if (args_info->output_given) |
804 | > | if (local_args_info.output_given) |
805 | { | |
806 | < | fprintf (stderr, "%s: `--output' (`-o') option given more than once\n", CMDLINE_PARSER_PACKAGE); |
807 | < | clear_args (); |
196 | < | exit (EXIT_FAILURE); |
806 | > | fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
807 | > | goto failure; |
808 | } | |
809 | + | if (args_info->output_given && ! override) |
810 | + | continue; |
811 | + | local_args_info.output_given = 1; |
812 | args_info->output_given = 1; | |
813 | + | if (args_info->output_arg) |
814 | + | free (args_info->output_arg); /* free previous string */ |
815 | args_info->output_arg = gengetopt_strdup (optarg); | |
816 | + | if (args_info->output_orig) |
817 | + | free (args_info->output_orig); /* free previous string */ |
818 | + | args_info->output_orig = gengetopt_strdup (optarg); |
819 | break; | |
820 | ||
821 | case 'n': /* process every n frame. */ | |
822 | < | if (args_info->step_given) |
822 | > | if (local_args_info.step_given) |
823 | { | |
824 | < | fprintf (stderr, "%s: `--step' (`-n') option given more than once\n", CMDLINE_PARSER_PACKAGE); |
825 | < | clear_args (); |
207 | < | exit (EXIT_FAILURE); |
824 | > | fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
825 | > | goto failure; |
826 | } | |
827 | + | if (args_info->step_given && ! override) |
828 | + | continue; |
829 | + | local_args_info.step_given = 1; |
830 | args_info->step_given = 1; | |
831 | < | args_info->step_arg = strtol (optarg,&stop_char,0); |
831 | > | args_info->step_arg = strtol (optarg, &stop_char, 0); |
832 | > | if (!(stop_char && *stop_char == '\0')) { |
833 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
834 | > | goto failure; |
835 | > | } |
836 | > | if (args_info->step_orig) |
837 | > | free (args_info->step_orig); /* free previous string */ |
838 | > | args_info->step_orig = gengetopt_strdup (optarg); |
839 | break; | |
840 | ||
841 | < | case 'r': /* number of bins for distance. */ |
842 | < | if (args_info->nrbins_given) |
841 | > | case 'b': /* number of bins (general purpose). */ |
842 | > | if (local_args_info.nbins_given) |
843 | { | |
844 | < | fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once\n", CMDLINE_PARSER_PACKAGE); |
845 | < | clear_args (); |
218 | < | exit (EXIT_FAILURE); |
844 | > | fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
845 | > | goto failure; |
846 | } | |
847 | < | args_info->nrbins_given = 1; |
848 | < | args_info->nrbins_arg = strtol (optarg,&stop_char,0); |
847 | > | if (args_info->nbins_given && ! override) |
848 | > | continue; |
849 | > | local_args_info.nbins_given = 1; |
850 | > | args_info->nbins_given = 1; |
851 | > | args_info->nbins_arg = strtol (optarg, &stop_char, 0); |
852 | > | if (!(stop_char && *stop_char == '\0')) { |
853 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
854 | > | goto failure; |
855 | > | } |
856 | > | if (args_info->nbins_orig) |
857 | > | free (args_info->nbins_orig); /* free previous string */ |
858 | > | args_info->nbins_orig = gengetopt_strdup (optarg); |
859 | break; | |
860 | ||
861 | + | case 'x': /* number of bins in x axis. */ |
862 | + | if (local_args_info.nbins_x_given) |
863 | + | { |
864 | + | fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
865 | + | goto failure; |
866 | + | } |
867 | + | if (args_info->nbins_x_given && ! override) |
868 | + | continue; |
869 | + | local_args_info.nbins_x_given = 1; |
870 | + | args_info->nbins_x_given = 1; |
871 | + | args_info->nbins_x_arg = strtol (optarg, &stop_char, 0); |
872 | + | if (!(stop_char && *stop_char == '\0')) { |
873 | + | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
874 | + | goto failure; |
875 | + | } |
876 | + | if (args_info->nbins_x_orig) |
877 | + | free (args_info->nbins_x_orig); /* free previous string */ |
878 | + | args_info->nbins_x_orig = gengetopt_strdup (optarg); |
879 | + | break; |
880 | + | |
881 | + | case 'y': /* number of bins in y axis. */ |
882 | + | if (local_args_info.nbins_y_given) |
883 | + | { |
884 | + | fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
885 | + | goto failure; |
886 | + | } |
887 | + | if (args_info->nbins_y_given && ! override) |
888 | + | continue; |
889 | + | local_args_info.nbins_y_given = 1; |
890 | + | args_info->nbins_y_given = 1; |
891 | + | args_info->nbins_y_arg = strtol (optarg, &stop_char, 0); |
892 | + | if (!(stop_char && *stop_char == '\0')) { |
893 | + | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
894 | + | goto failure; |
895 | + | } |
896 | + | if (args_info->nbins_y_orig) |
897 | + | free (args_info->nbins_y_orig); /* free previous string */ |
898 | + | args_info->nbins_y_orig = gengetopt_strdup (optarg); |
899 | + | break; |
900 | + | |
901 | case 'a': /* number of bins for cos(angle). */ | |
902 | < | if (args_info->nanglebins_given) |
902 | > | if (local_args_info.nanglebins_given) |
903 | { | |
904 | < | fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once\n", CMDLINE_PARSER_PACKAGE); |
905 | < | clear_args (); |
229 | < | exit (EXIT_FAILURE); |
904 | > | fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
905 | > | goto failure; |
906 | } | |
907 | + | if (args_info->nanglebins_given && ! override) |
908 | + | continue; |
909 | + | local_args_info.nanglebins_given = 1; |
910 | args_info->nanglebins_given = 1; | |
911 | < | args_info->nanglebins_arg = strtol (optarg,&stop_char,0); |
911 | > | args_info->nanglebins_arg = strtol (optarg, &stop_char, 0); |
912 | > | if (!(stop_char && *stop_char == '\0')) { |
913 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
914 | > | goto failure; |
915 | > | } |
916 | > | if (args_info->nanglebins_orig) |
917 | > | free (args_info->nanglebins_orig); /* free previous string */ |
918 | > | args_info->nanglebins_orig = gengetopt_strdup (optarg); |
919 | break; | |
920 | ||
921 | < | case 'l': /* maximum length (Defaults to 1/2 smallest length of first frame). */ |
922 | < | if (args_info->length_given) |
921 | > | case 'c': /* cutoff radius (rcut). */ |
922 | > | if (local_args_info.rcut_given) |
923 | { | |
924 | < | fprintf (stderr, "%s: `--length' (`-l') option given more than once\n", CMDLINE_PARSER_PACKAGE); |
925 | < | clear_args (); |
240 | < | exit (EXIT_FAILURE); |
924 | > | fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
925 | > | goto failure; |
926 | } | |
927 | < | args_info->length_given = 1; |
928 | < | args_info->length_arg = strtod (optarg, NULL); |
927 | > | if (args_info->rcut_given && ! override) |
928 | > | continue; |
929 | > | local_args_info.rcut_given = 1; |
930 | > | args_info->rcut_given = 1; |
931 | > | args_info->rcut_arg = strtod (optarg, &stop_char); |
932 | > | if (!(stop_char && *stop_char == '\0')) { |
933 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
934 | > | goto failure; |
935 | > | } |
936 | > | if (args_info->rcut_orig) |
937 | > | free (args_info->rcut_orig); /* free previous string */ |
938 | > | args_info->rcut_orig = gengetopt_strdup (optarg); |
939 | break; | |
940 | ||
941 | + | case 'z': /* Where to set the zero for the slab_density calculation. */ |
942 | + | if (local_args_info.zoffset_given) |
943 | + | { |
944 | + | fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
945 | + | goto failure; |
946 | + | } |
947 | + | if (args_info->zoffset_given && ! override) |
948 | + | continue; |
949 | + | local_args_info.zoffset_given = 1; |
950 | + | args_info->zoffset_given = 1; |
951 | + | args_info->zoffset_arg = strtod (optarg, &stop_char); |
952 | + | if (!(stop_char && *stop_char == '\0')) { |
953 | + | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
954 | + | goto failure; |
955 | + | } |
956 | + | if (args_info->zoffset_orig) |
957 | + | free (args_info->zoffset_orig); /* free previous string */ |
958 | + | args_info->zoffset_orig = gengetopt_strdup (optarg); |
959 | + | break; |
960 | ||
961 | + | case 'g': /* g(r). */ |
962 | + | if (local_args_info.gofr_given) |
963 | + | { |
964 | + | fprintf (stderr, "%s: `--gofr' (`-g') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
965 | + | goto failure; |
966 | + | } |
967 | + | if (args_info->gofr_given && ! override) |
968 | + | continue; |
969 | + | local_args_info.gofr_given = 1; |
970 | + | args_info->gofr_given = 1; |
971 | + | if (args_info->staticProps_group_counter && override) |
972 | + | reset_group_staticProps (args_info); |
973 | + | args_info->staticProps_group_counter += 1; |
974 | + | break; |
975 | + | |
976 | + | case 'p': /* p2 order parameter (--sele1 and --sele2 must be specified). */ |
977 | + | if (local_args_info.p2_given) |
978 | + | { |
979 | + | fprintf (stderr, "%s: `--p2' (`-p') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
980 | + | goto failure; |
981 | + | } |
982 | + | if (args_info->p2_given && ! override) |
983 | + | continue; |
984 | + | local_args_info.p2_given = 1; |
985 | + | args_info->p2_given = 1; |
986 | + | if (args_info->staticProps_group_counter && override) |
987 | + | reset_group_staticProps (args_info); |
988 | + | args_info->staticProps_group_counter += 1; |
989 | + | break; |
990 | + | |
991 | + | case 's': /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified). */ |
992 | + | if (local_args_info.scd_given) |
993 | + | { |
994 | + | fprintf (stderr, "%s: `--scd' (`-s') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
995 | + | goto failure; |
996 | + | } |
997 | + | if (args_info->scd_given && ! override) |
998 | + | continue; |
999 | + | local_args_info.scd_given = 1; |
1000 | + | args_info->scd_given = 1; |
1001 | + | if (args_info->staticProps_group_counter && override) |
1002 | + | reset_group_staticProps (args_info); |
1003 | + | args_info->staticProps_group_counter += 1; |
1004 | + | break; |
1005 | + | |
1006 | + | case 'd': /* density plot. */ |
1007 | + | if (local_args_info.density_given) |
1008 | + | { |
1009 | + | fprintf (stderr, "%s: `--density' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1010 | + | goto failure; |
1011 | + | } |
1012 | + | if (args_info->density_given && ! override) |
1013 | + | continue; |
1014 | + | local_args_info.density_given = 1; |
1015 | + | args_info->density_given = 1; |
1016 | + | if (args_info->staticProps_group_counter && override) |
1017 | + | reset_group_staticProps (args_info); |
1018 | + | args_info->staticProps_group_counter += 1; |
1019 | + | break; |
1020 | + | |
1021 | + | |
1022 | case 0: /* Long option with no short option */ | |
1023 | + | /* maximum length (Defaults to 1/2 smallest length of first frame). */ |
1024 | + | if (strcmp (long_options[option_index].name, "length") == 0) |
1025 | + | { |
1026 | + | if (local_args_info.length_given) |
1027 | + | { |
1028 | + | fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1029 | + | goto failure; |
1030 | + | } |
1031 | + | if (args_info->length_given && ! override) |
1032 | + | continue; |
1033 | + | local_args_info.length_given = 1; |
1034 | + | args_info->length_given = 1; |
1035 | + | args_info->length_arg = strtod (optarg, &stop_char); |
1036 | + | if (!(stop_char && *stop_char == '\0')) { |
1037 | + | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
1038 | + | goto failure; |
1039 | + | } |
1040 | + | if (args_info->length_orig) |
1041 | + | free (args_info->length_orig); /* free previous string */ |
1042 | + | args_info->length_orig = gengetopt_strdup (optarg); |
1043 | + | } |
1044 | /* select the first stuntdouble set. */ | |
1045 | < | if (strcmp (long_options[option_index].name, "sele1") == 0) |
1045 | > | else if (strcmp (long_options[option_index].name, "sele1") == 0) |
1046 | { | |
1047 | < | if (args_info->sele1_given) |
1047 | > | if (local_args_info.sele1_given) |
1048 | { | |
1049 | < | fprintf (stderr, "%s: `--sele1' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1050 | < | clear_args (); |
255 | < | exit (EXIT_FAILURE); |
1049 | > | fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1050 | > | goto failure; |
1051 | } | |
1052 | + | if (args_info->sele1_given && ! override) |
1053 | + | continue; |
1054 | + | local_args_info.sele1_given = 1; |
1055 | args_info->sele1_given = 1; | |
1056 | + | if (args_info->sele1_arg) |
1057 | + | free (args_info->sele1_arg); /* free previous string */ |
1058 | args_info->sele1_arg = gengetopt_strdup (optarg); | |
1059 | < | break; |
1059 | > | if (args_info->sele1_orig) |
1060 | > | free (args_info->sele1_orig); /* free previous string */ |
1061 | > | args_info->sele1_orig = gengetopt_strdup (optarg); |
1062 | } | |
261 | – | |
1063 | /* select the second stuntdouble set. */ | |
1064 | else if (strcmp (long_options[option_index].name, "sele2") == 0) | |
1065 | { | |
1066 | < | if (args_info->sele2_given) |
1066 | > | if (local_args_info.sele2_given) |
1067 | { | |
1068 | < | fprintf (stderr, "%s: `--sele2' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1069 | < | clear_args (); |
269 | < | exit (EXIT_FAILURE); |
1068 | > | fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1069 | > | goto failure; |
1070 | } | |
1071 | + | if (args_info->sele2_given && ! override) |
1072 | + | continue; |
1073 | + | local_args_info.sele2_given = 1; |
1074 | args_info->sele2_given = 1; | |
1075 | + | if (args_info->sele2_arg) |
1076 | + | free (args_info->sele2_arg); /* free previous string */ |
1077 | args_info->sele2_arg = gengetopt_strdup (optarg); | |
1078 | < | break; |
1078 | > | if (args_info->sele2_orig) |
1079 | > | free (args_info->sele2_orig); /* free previous string */ |
1080 | > | args_info->sele2_orig = gengetopt_strdup (optarg); |
1081 | } | |
275 | – | |
1082 | /* select the third stuntdouble set. */ | |
1083 | else if (strcmp (long_options[option_index].name, "sele3") == 0) | |
1084 | { | |
1085 | < | if (args_info->sele3_given) |
1085 | > | if (local_args_info.sele3_given) |
1086 | { | |
1087 | < | fprintf (stderr, "%s: `--sele3' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1088 | < | clear_args (); |
283 | < | exit (EXIT_FAILURE); |
1087 | > | fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1088 | > | goto failure; |
1089 | } | |
1090 | + | if (args_info->sele3_given && ! override) |
1091 | + | continue; |
1092 | + | local_args_info.sele3_given = 1; |
1093 | args_info->sele3_given = 1; | |
1094 | + | if (args_info->sele3_arg) |
1095 | + | free (args_info->sele3_arg); /* free previous string */ |
1096 | args_info->sele3_arg = gengetopt_strdup (optarg); | |
1097 | < | break; |
1097 | > | if (args_info->sele3_orig) |
1098 | > | free (args_info->sele3_orig); /* free previous string */ |
1099 | > | args_info->sele3_orig = gengetopt_strdup (optarg); |
1100 | } | |
289 | – | |
1101 | /* select reference (use and only use with --gxyz). */ | |
1102 | else if (strcmp (long_options[option_index].name, "refsele") == 0) | |
1103 | { | |
1104 | < | if (args_info->refsele_given) |
1104 | > | if (local_args_info.refsele_given) |
1105 | { | |
1106 | < | fprintf (stderr, "%s: `--refsele' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1107 | < | clear_args (); |
297 | < | exit (EXIT_FAILURE); |
1106 | > | fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1107 | > | goto failure; |
1108 | } | |
1109 | + | if (args_info->refsele_given && ! override) |
1110 | + | continue; |
1111 | + | local_args_info.refsele_given = 1; |
1112 | args_info->refsele_given = 1; | |
1113 | + | if (args_info->refsele_arg) |
1114 | + | free (args_info->refsele_arg); /* free previous string */ |
1115 | args_info->refsele_arg = gengetopt_strdup (optarg); | |
1116 | < | break; |
1116 | > | if (args_info->refsele_orig) |
1117 | > | free (args_info->refsele_orig); /* free previous string */ |
1118 | > | args_info->refsele_orig = gengetopt_strdup (optarg); |
1119 | } | |
303 | – | |
1120 | /* molecule name. */ | |
1121 | else if (strcmp (long_options[option_index].name, "molname") == 0) | |
1122 | { | |
1123 | < | if (args_info->molname_given) |
1123 | > | if (local_args_info.molname_given) |
1124 | { | |
1125 | < | fprintf (stderr, "%s: `--molname' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1126 | < | clear_args (); |
311 | < | exit (EXIT_FAILURE); |
1125 | > | fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1126 | > | goto failure; |
1127 | } | |
1128 | + | if (args_info->molname_given && ! override) |
1129 | + | continue; |
1130 | + | local_args_info.molname_given = 1; |
1131 | args_info->molname_given = 1; | |
1132 | + | if (args_info->molname_arg) |
1133 | + | free (args_info->molname_arg); /* free previous string */ |
1134 | args_info->molname_arg = gengetopt_strdup (optarg); | |
1135 | < | break; |
1135 | > | if (args_info->molname_orig) |
1136 | > | free (args_info->molname_orig); /* free previous string */ |
1137 | > | args_info->molname_orig = gengetopt_strdup (optarg); |
1138 | } | |
1139 | < | |
318 | < | /* begin interanl index. */ |
1139 | > | /* begin internal index. */ |
1140 | else if (strcmp (long_options[option_index].name, "begin") == 0) | |
1141 | { | |
1142 | < | if (args_info->begin_given) |
1142 | > | if (local_args_info.begin_given) |
1143 | { | |
1144 | < | fprintf (stderr, "%s: `--begin' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1145 | < | clear_args (); |
325 | < | exit (EXIT_FAILURE); |
1144 | > | fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1145 | > | goto failure; |
1146 | } | |
1147 | + | if (args_info->begin_given && ! override) |
1148 | + | continue; |
1149 | + | local_args_info.begin_given = 1; |
1150 | args_info->begin_given = 1; | |
1151 | < | args_info->begin_arg = strtol (optarg,&stop_char,0); |
1152 | < | break; |
1151 | > | args_info->begin_arg = strtol (optarg, &stop_char, 0); |
1152 | > | if (!(stop_char && *stop_char == '\0')) { |
1153 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
1154 | > | goto failure; |
1155 | > | } |
1156 | > | if (args_info->begin_orig) |
1157 | > | free (args_info->begin_orig); /* free previous string */ |
1158 | > | args_info->begin_orig = gengetopt_strdup (optarg); |
1159 | } | |
331 | – | |
1160 | /* end internal index. */ | |
1161 | else if (strcmp (long_options[option_index].name, "end") == 0) | |
1162 | { | |
1163 | < | if (args_info->end_given) |
1163 | > | if (local_args_info.end_given) |
1164 | { | |
1165 | < | fprintf (stderr, "%s: `--end' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1166 | < | clear_args (); |
339 | < | exit (EXIT_FAILURE); |
1165 | > | fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1166 | > | goto failure; |
1167 | } | |
1168 | + | if (args_info->end_given && ! override) |
1169 | + | continue; |
1170 | + | local_args_info.end_given = 1; |
1171 | args_info->end_given = 1; | |
1172 | < | args_info->end_arg = strtol (optarg,&stop_char,0); |
1173 | < | break; |
1172 | > | args_info->end_arg = strtol (optarg, &stop_char, 0); |
1173 | > | if (!(stop_char && *stop_char == '\0')) { |
1174 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
1175 | > | goto failure; |
1176 | > | } |
1177 | > | if (args_info->end_orig) |
1178 | > | free (args_info->end_orig); /* free previous string */ |
1179 | > | args_info->end_orig = gengetopt_strdup (optarg); |
1180 | } | |
1181 | < | |
1182 | < | /* g(r). */ |
347 | < | else if (strcmp (long_options[option_index].name, "gofr") == 0) |
1181 | > | /* nanoparticle radius. */ |
1182 | > | else if (strcmp (long_options[option_index].name, "radius") == 0) |
1183 | { | |
1184 | < | if (args_info->gofr_given) |
1185 | < | { |
1186 | < | fprintf (stderr, "%s: `--gofr' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1187 | < | clear_args (); |
353 | < | exit (EXIT_FAILURE); |
1184 | > | if (local_args_info.radius_given) |
1185 | > | { |
1186 | > | fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1187 | > | goto failure; |
1188 | } | |
1189 | < | args_info->gofr_given = 1; staticProps_group_counter += 1; |
1190 | < | |
1189 | > | if (args_info->radius_given && ! override) |
1190 | > | continue; |
1191 | > | local_args_info.radius_given = 1; |
1192 | > | args_info->radius_given = 1; |
1193 | > | args_info->radius_arg = strtod (optarg, &stop_char); |
1194 | > | if (!(stop_char && *stop_char == '\0')) { |
1195 | > | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
1196 | > | goto failure; |
1197 | > | } |
1198 | > | if (args_info->radius_orig) |
1199 | > | free (args_info->radius_orig); /* free previous string */ |
1200 | > | args_info->radius_orig = gengetopt_strdup (optarg); |
1201 | > | } |
1202 | > | /* bond order parameter (--rcut must be specified). */ |
1203 | > | else if (strcmp (long_options[option_index].name, "bo") == 0) |
1204 | > | { |
1205 | > | if (local_args_info.bo_given) |
1206 | > | { |
1207 | > | fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1208 | > | goto failure; |
1209 | > | } |
1210 | > | if (args_info->bo_given && ! override) |
1211 | > | continue; |
1212 | > | local_args_info.bo_given = 1; |
1213 | > | args_info->bo_given = 1; |
1214 | > | if (args_info->staticProps_group_counter && override) |
1215 | > | reset_group_staticProps (args_info); |
1216 | > | args_info->staticProps_group_counter += 1; |
1217 | break; | |
1218 | } | |
1219 | < | |
1219 | > | /* bond order parameter as a function of radius (--rcut must be specified). */ |
1220 | > | else if (strcmp (long_options[option_index].name, "bor") == 0) |
1221 | > | { |
1222 | > | if (local_args_info.bor_given) |
1223 | > | { |
1224 | > | fprintf (stderr, "%s: `--bor' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1225 | > | goto failure; |
1226 | > | } |
1227 | > | if (args_info->bor_given && ! override) |
1228 | > | continue; |
1229 | > | local_args_info.bor_given = 1; |
1230 | > | args_info->bor_given = 1; |
1231 | > | if (args_info->staticProps_group_counter && override) |
1232 | > | reset_group_staticProps (args_info); |
1233 | > | args_info->staticProps_group_counter += 1; |
1234 | > | break; |
1235 | > | } |
1236 | > | /* N(theta) bond angle density within (--rcut must be specified). */ |
1237 | > | else if (strcmp (long_options[option_index].name, "bad") == 0) |
1238 | > | { |
1239 | > | if (local_args_info.bad_given) |
1240 | > | { |
1241 | > | fprintf (stderr, "%s: `--bad' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1242 | > | goto failure; |
1243 | > | } |
1244 | > | if (args_info->bad_given && ! override) |
1245 | > | continue; |
1246 | > | local_args_info.bad_given = 1; |
1247 | > | args_info->bad_given = 1; |
1248 | > | if (args_info->staticProps_group_counter && override) |
1249 | > | reset_group_staticProps (args_info); |
1250 | > | args_info->staticProps_group_counter += 1; |
1251 | > | break; |
1252 | > | } |
1253 | > | /* g(z). */ |
1254 | > | else if (strcmp (long_options[option_index].name, "gofz") == 0) |
1255 | > | { |
1256 | > | if (local_args_info.gofz_given) |
1257 | > | { |
1258 | > | fprintf (stderr, "%s: `--gofz' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1259 | > | goto failure; |
1260 | > | } |
1261 | > | if (args_info->gofz_given && ! override) |
1262 | > | continue; |
1263 | > | local_args_info.gofz_given = 1; |
1264 | > | args_info->gofz_given = 1; |
1265 | > | if (args_info->staticProps_group_counter && override) |
1266 | > | reset_group_staticProps (args_info); |
1267 | > | args_info->staticProps_group_counter += 1; |
1268 | > | break; |
1269 | > | } |
1270 | /* g(r, cos(theta)). */ | |
1271 | else if (strcmp (long_options[option_index].name, "r_theta") == 0) | |
1272 | { | |
1273 | < | if (args_info->r_theta_given) |
1273 | > | if (local_args_info.r_theta_given) |
1274 | { | |
1275 | < | fprintf (stderr, "%s: `--r_theta' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1276 | < | clear_args (); |
367 | < | exit (EXIT_FAILURE); |
1275 | > | fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1276 | > | goto failure; |
1277 | } | |
1278 | < | args_info->r_theta_given = 1; staticProps_group_counter += 1; |
1279 | < | |
1278 | > | if (args_info->r_theta_given && ! override) |
1279 | > | continue; |
1280 | > | local_args_info.r_theta_given = 1; |
1281 | > | args_info->r_theta_given = 1; |
1282 | > | if (args_info->staticProps_group_counter && override) |
1283 | > | reset_group_staticProps (args_info); |
1284 | > | args_info->staticProps_group_counter += 1; |
1285 | break; | |
1286 | } | |
373 | – | |
1287 | /* g(r, cos(omega)). */ | |
1288 | else if (strcmp (long_options[option_index].name, "r_omega") == 0) | |
1289 | { | |
1290 | < | if (args_info->r_omega_given) |
1290 | > | if (local_args_info.r_omega_given) |
1291 | { | |
1292 | < | fprintf (stderr, "%s: `--r_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1293 | < | clear_args (); |
381 | < | exit (EXIT_FAILURE); |
1292 | > | fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1293 | > | goto failure; |
1294 | } | |
1295 | < | args_info->r_omega_given = 1; staticProps_group_counter += 1; |
1296 | < | |
1295 | > | if (args_info->r_omega_given && ! override) |
1296 | > | continue; |
1297 | > | local_args_info.r_omega_given = 1; |
1298 | > | args_info->r_omega_given = 1; |
1299 | > | if (args_info->staticProps_group_counter && override) |
1300 | > | reset_group_staticProps (args_info); |
1301 | > | args_info->staticProps_group_counter += 1; |
1302 | break; | |
1303 | } | |
387 | – | |
1304 | /* g(cos(theta), cos(omega)). */ | |
1305 | else if (strcmp (long_options[option_index].name, "theta_omega") == 0) | |
1306 | { | |
1307 | < | if (args_info->theta_omega_given) |
1307 | > | if (local_args_info.theta_omega_given) |
1308 | { | |
1309 | < | fprintf (stderr, "%s: `--theta_omega' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1310 | < | clear_args (); |
395 | < | exit (EXIT_FAILURE); |
1309 | > | fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1310 | > | goto failure; |
1311 | } | |
1312 | < | args_info->theta_omega_given = 1; staticProps_group_counter += 1; |
1313 | < | |
1312 | > | if (args_info->theta_omega_given && ! override) |
1313 | > | continue; |
1314 | > | local_args_info.theta_omega_given = 1; |
1315 | > | args_info->theta_omega_given = 1; |
1316 | > | if (args_info->staticProps_group_counter && override) |
1317 | > | reset_group_staticProps (args_info); |
1318 | > | args_info->staticProps_group_counter += 1; |
1319 | break; | |
1320 | } | |
401 | – | |
1321 | /* g(x, y, z). */ | |
1322 | else if (strcmp (long_options[option_index].name, "gxyz") == 0) | |
1323 | { | |
1324 | < | if (args_info->gxyz_given) |
1324 | > | if (local_args_info.gxyz_given) |
1325 | { | |
1326 | < | fprintf (stderr, "%s: `--gxyz' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1327 | < | clear_args (); |
409 | < | exit (EXIT_FAILURE); |
1326 | > | fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1327 | > | goto failure; |
1328 | } | |
1329 | < | args_info->gxyz_given = 1; staticProps_group_counter += 1; |
1330 | < | |
1329 | > | if (args_info->gxyz_given && ! override) |
1330 | > | continue; |
1331 | > | local_args_info.gxyz_given = 1; |
1332 | > | args_info->gxyz_given = 1; |
1333 | > | if (args_info->staticProps_group_counter && override) |
1334 | > | reset_group_staticProps (args_info); |
1335 | > | args_info->staticProps_group_counter += 1; |
1336 | break; | |
1337 | } | |
1338 | < | |
1339 | < | /* p2 order parameter (--sele1 and --sele2 must be specified). */ |
417 | < | else if (strcmp (long_options[option_index].name, "p2") == 0) |
1338 | > | /* rp2 order parameter (--sele1 and --sele2 must be specified). */ |
1339 | > | else if (strcmp (long_options[option_index].name, "rp2") == 0) |
1340 | { | |
1341 | < | if (args_info->p2_given) |
1341 | > | if (local_args_info.rp2_given) |
1342 | { | |
1343 | < | fprintf (stderr, "%s: `--p2' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1344 | < | clear_args (); |
423 | < | exit (EXIT_FAILURE); |
1343 | > | fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1344 | > | goto failure; |
1345 | } | |
1346 | < | args_info->p2_given = 1; staticProps_group_counter += 1; |
1347 | < | |
1346 | > | if (args_info->rp2_given && ! override) |
1347 | > | continue; |
1348 | > | local_args_info.rp2_given = 1; |
1349 | > | args_info->rp2_given = 1; |
1350 | > | if (args_info->staticProps_group_counter && override) |
1351 | > | reset_group_staticProps (args_info); |
1352 | > | args_info->staticProps_group_counter += 1; |
1353 | break; | |
1354 | } | |
1355 | < | |
1356 | < | /* scd order parameter(either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified). */ |
431 | < | else if (strcmp (long_options[option_index].name, "scd") == 0) |
1355 | > | /* slab density. */ |
1356 | > | else if (strcmp (long_options[option_index].name, "slab_density") == 0) |
1357 | { | |
1358 | < | if (args_info->scd_given) |
1358 | > | if (local_args_info.slab_density_given) |
1359 | { | |
1360 | < | fprintf (stderr, "%s: `--scd' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1361 | < | clear_args (); |
437 | < | exit (EXIT_FAILURE); |
1360 | > | fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1361 | > | goto failure; |
1362 | } | |
1363 | < | args_info->scd_given = 1; staticProps_group_counter += 1; |
1364 | < | |
1363 | > | if (args_info->slab_density_given && ! override) |
1364 | > | continue; |
1365 | > | local_args_info.slab_density_given = 1; |
1366 | > | args_info->slab_density_given = 1; |
1367 | > | if (args_info->staticProps_group_counter && override) |
1368 | > | reset_group_staticProps (args_info); |
1369 | > | args_info->staticProps_group_counter += 1; |
1370 | break; | |
1371 | } | |
1372 | < | |
1373 | < | /* density plot (--sele1 must be specified). */ |
445 | < | else if (strcmp (long_options[option_index].name, "density") == 0) |
1372 | > | /* hxy. */ |
1373 | > | else if (strcmp (long_options[option_index].name, "hxy") == 0) |
1374 | { | |
1375 | < | if (args_info->density_given) |
1375 | > | if (local_args_info.hxy_given) |
1376 | { | |
1377 | < | fprintf (stderr, "%s: `--density' option given more than once\n", CMDLINE_PARSER_PACKAGE); |
1378 | < | clear_args (); |
451 | < | exit (EXIT_FAILURE); |
1377 | > | fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1378 | > | goto failure; |
1379 | } | |
1380 | < | args_info->density_given = 1; staticProps_group_counter += 1; |
1381 | < | |
1380 | > | if (args_info->hxy_given && ! override) |
1381 | > | continue; |
1382 | > | local_args_info.hxy_given = 1; |
1383 | > | args_info->hxy_given = 1; |
1384 | > | if (args_info->staticProps_group_counter && override) |
1385 | > | reset_group_staticProps (args_info); |
1386 | > | args_info->staticProps_group_counter += 1; |
1387 | break; | |
1388 | } | |
1389 | + | /* rho of R. */ |
1390 | + | else if (strcmp (long_options[option_index].name, "rho_r") == 0) |
1391 | + | { |
1392 | + | if (local_args_info.rho_r_given) |
1393 | + | { |
1394 | + | fprintf (stderr, "%s: `--rho_r' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1395 | + | goto failure; |
1396 | + | } |
1397 | + | if (args_info->rho_r_given && ! override) |
1398 | + | continue; |
1399 | + | local_args_info.rho_r_given = 1; |
1400 | + | args_info->rho_r_given = 1; |
1401 | + | if (args_info->staticProps_group_counter && override) |
1402 | + | reset_group_staticProps (args_info); |
1403 | + | args_info->staticProps_group_counter += 1; |
1404 | + | break; |
1405 | + | } |
1406 | + | /* hull volume of nanoparticle. */ |
1407 | + | else if (strcmp (long_options[option_index].name, "hullvol") == 0) |
1408 | + | { |
1409 | + | if (local_args_info.hullvol_given) |
1410 | + | { |
1411 | + | fprintf (stderr, "%s: `--hullvol' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1412 | + | goto failure; |
1413 | + | } |
1414 | + | if (args_info->hullvol_given && ! override) |
1415 | + | continue; |
1416 | + | local_args_info.hullvol_given = 1; |
1417 | + | args_info->hullvol_given = 1; |
1418 | + | if (args_info->staticProps_group_counter && override) |
1419 | + | reset_group_staticProps (args_info); |
1420 | + | args_info->staticProps_group_counter += 1; |
1421 | + | break; |
1422 | + | } |
1423 | ||
1424 | < | |
1424 | > | break; |
1425 | case '?': /* Invalid option. */ | |
1426 | /* `getopt_long' already printed an error message. */ | |
1427 | < | exit (EXIT_FAILURE); |
1427 | > | goto failure; |
1428 | ||
1429 | default: /* bug: option not considered. */ | |
1430 | < | fprintf (stderr, "%s: option unknown: %c\n", CMDLINE_PARSER_PACKAGE, c); |
1430 | > | fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : "")); |
1431 | abort (); | |
1432 | } /* switch */ | |
1433 | } /* while */ | |
1434 | ||
1435 | < | if ( staticProps_group_counter != 1) |
1435 | > | if (args_info->staticProps_group_counter > 1) |
1436 | { | |
1437 | < | fprintf (stderr, "%s: %d options of group staticProps were given. One is required\n", CMDLINE_PARSER_PACKAGE, staticProps_group_counter); |
1438 | < | missing_required_options = 1; |
1437 | > | 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 : "")); |
1438 | > | error = 1; |
1439 | } | |
1440 | ||
1441 | ||
1442 | < | if (! args_info->input_given) |
1442 | > | |
1443 | > | if (check_required) |
1444 | { | |
1445 | < | fprintf (stderr, "%s: '--input' ('-i') option required\n", CMDLINE_PARSER_PACKAGE); |
479 | < | missing_required_options = 1; |
1445 | > | error += cmdline_parser_required2 (args_info, argv[0], additional_error); |
1446 | } | |
481 | – | if ( missing_required_options ) |
482 | – | exit (EXIT_FAILURE); |
1447 | ||
1448 | + | cmdline_parser_release (&local_args_info); |
1449 | + | |
1450 | + | if ( error ) |
1451 | + | return (EXIT_FAILURE); |
1452 | + | |
1453 | + | if (optind < argc) |
1454 | + | { |
1455 | + | int i = 0 ; |
1456 | + | int found_prog_name = 0; |
1457 | + | /* whether program name, i.e., argv[0], is in the remaining args |
1458 | + | (this may happen with some implementations of getopt, |
1459 | + | but surely not with the one included by gengetopt) */ |
1460 | + | |
1461 | + | i = optind; |
1462 | + | while (i < argc) |
1463 | + | if (argv[i++] == argv[0]) { |
1464 | + | found_prog_name = 1; |
1465 | + | break; |
1466 | + | } |
1467 | + | i = 0; |
1468 | + | |
1469 | + | args_info->inputs_num = argc - optind - found_prog_name; |
1470 | + | args_info->inputs = |
1471 | + | (char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ; |
1472 | + | while (optind < argc) |
1473 | + | if (argv[optind++] != argv[0]) |
1474 | + | args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ; |
1475 | + | } |
1476 | + | |
1477 | return 0; | |
1478 | + | |
1479 | + | failure: |
1480 | + | |
1481 | + | cmdline_parser_release (&local_args_info); |
1482 | + | return (EXIT_FAILURE); |
1483 | } |
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