# | Line 1 | Line 1 | |
---|---|---|
1 | /* | |
2 | < | File autogenerated by gengetopt version 2.19.1 |
2 | > | File autogenerated by gengetopt version 2.22 |
3 | generated with the following command: | |
4 | < | gengetopt --file-name=StaticPropsCmd -u |
4 | > | gengetopt -F StaticPropsCmd |
5 | ||
6 | The developers of gengetopt consider the fixed text that goes in all | |
7 | gengetopt output files to be in the public domain: | |
# | Line 23 | Line 23 | const char *gengetopt_args_info_purpose = ""; | |
23 | ||
24 | const char *gengetopt_args_info_purpose = ""; | |
25 | ||
26 | < | const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]... [FILES]..."; |
26 | > | const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]..."; |
27 | ||
28 | const char *gengetopt_args_info_description = ""; | |
29 | ||
# | Line 44 | Line 44 | const char *gengetopt_args_info_help[] = { | |
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 | + | " --comsele=selection script\n select stunt doubles for center-of-mass \n reference point", |
48 | " --molname=STRING molecule name", | |
49 | " --begin=INT begin internal index", | |
50 | " --end=INT end internal index", | |
# | Line 69 | Line 70 | const char *gengetopt_args_info_help[] = { | |
70 | 0 | |
71 | }; | |
72 | ||
73 | + | typedef enum {ARG_NO |
74 | + | , ARG_STRING |
75 | + | , ARG_INT |
76 | + | , ARG_DOUBLE |
77 | + | } cmdline_parser_arg_type; |
78 | + | |
79 | static | |
80 | void clear_given (struct gengetopt_args_info *args_info); | |
81 | static | |
82 | void clear_args (struct gengetopt_args_info *args_info); | |
83 | ||
84 | static int | |
85 | < | 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); |
85 | > | cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
86 | > | struct cmdline_parser_params *params, const char *additional_error); |
87 | ||
88 | static int | |
89 | cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error); | |
# | Line 102 | Line 110 | void clear_given (struct gengetopt_args_info *args_inf | |
110 | args_info->sele2_given = 0 ; | |
111 | args_info->sele3_given = 0 ; | |
112 | args_info->refsele_given = 0 ; | |
113 | + | args_info->comsele_given = 0 ; |
114 | args_info->molname_given = 0 ; | |
115 | args_info->begin_given = 0 ; | |
116 | args_info->end_given = 0 ; | |
# | Line 155 | Line 164 | void clear_args (struct gengetopt_args_info *args_info | |
164 | args_info->sele3_orig = NULL; | |
165 | args_info->refsele_arg = NULL; | |
166 | args_info->refsele_orig = NULL; | |
167 | + | args_info->comsele_arg = NULL; |
168 | + | args_info->comsele_orig = NULL; |
169 | args_info->molname_arg = NULL; | |
170 | args_info->molname_orig = NULL; | |
171 | args_info->begin_orig = NULL; | |
# | Line 166 | Line 177 | void init_args_info(struct gengetopt_args_info *args_i | |
177 | static | |
178 | void init_args_info(struct gengetopt_args_info *args_info) | |
179 | { | |
180 | + | |
181 | + | |
182 | args_info->help_help = gengetopt_args_info_help[0] ; | |
183 | args_info->version_help = gengetopt_args_info_help[1] ; | |
184 | args_info->input_help = gengetopt_args_info_help[2] ; | |
# | Line 182 | Line 195 | void init_args_info(struct gengetopt_args_info *args_i | |
195 | args_info->sele2_help = gengetopt_args_info_help[13] ; | |
196 | args_info->sele3_help = gengetopt_args_info_help[14] ; | |
197 | args_info->refsele_help = gengetopt_args_info_help[15] ; | |
198 | < | args_info->molname_help = gengetopt_args_info_help[16] ; |
199 | < | args_info->begin_help = gengetopt_args_info_help[17] ; |
200 | < | args_info->end_help = gengetopt_args_info_help[18] ; |
201 | < | args_info->radius_help = gengetopt_args_info_help[19] ; |
202 | < | args_info->bo_help = gengetopt_args_info_help[20] ; |
203 | < | args_info->bor_help = gengetopt_args_info_help[21] ; |
204 | < | args_info->bad_help = gengetopt_args_info_help[22] ; |
205 | < | args_info->gofr_help = gengetopt_args_info_help[23] ; |
206 | < | args_info->gofz_help = gengetopt_args_info_help[24] ; |
207 | < | args_info->r_theta_help = gengetopt_args_info_help[25] ; |
208 | < | args_info->r_omega_help = gengetopt_args_info_help[26] ; |
209 | < | args_info->theta_omega_help = gengetopt_args_info_help[27] ; |
210 | < | args_info->gxyz_help = gengetopt_args_info_help[28] ; |
211 | < | args_info->p2_help = gengetopt_args_info_help[29] ; |
212 | < | args_info->rp2_help = gengetopt_args_info_help[30] ; |
213 | < | args_info->scd_help = gengetopt_args_info_help[31] ; |
214 | < | args_info->density_help = gengetopt_args_info_help[32] ; |
215 | < | args_info->slab_density_help = gengetopt_args_info_help[33] ; |
216 | < | args_info->hxy_help = gengetopt_args_info_help[34] ; |
217 | < | args_info->rho_r_help = gengetopt_args_info_help[35] ; |
218 | < | args_info->hullvol_help = gengetopt_args_info_help[36] ; |
198 | > | args_info->comsele_help = gengetopt_args_info_help[16] ; |
199 | > | args_info->molname_help = gengetopt_args_info_help[17] ; |
200 | > | args_info->begin_help = gengetopt_args_info_help[18] ; |
201 | > | args_info->end_help = gengetopt_args_info_help[19] ; |
202 | > | args_info->radius_help = gengetopt_args_info_help[20] ; |
203 | > | args_info->bo_help = gengetopt_args_info_help[22] ; |
204 | > | args_info->bor_help = gengetopt_args_info_help[23] ; |
205 | > | args_info->bad_help = gengetopt_args_info_help[24] ; |
206 | > | args_info->gofr_help = gengetopt_args_info_help[25] ; |
207 | > | args_info->gofz_help = gengetopt_args_info_help[26] ; |
208 | > | args_info->r_theta_help = gengetopt_args_info_help[27] ; |
209 | > | args_info->r_omega_help = gengetopt_args_info_help[28] ; |
210 | > | args_info->theta_omega_help = gengetopt_args_info_help[29] ; |
211 | > | args_info->gxyz_help = gengetopt_args_info_help[30] ; |
212 | > | args_info->p2_help = gengetopt_args_info_help[31] ; |
213 | > | args_info->rp2_help = gengetopt_args_info_help[32] ; |
214 | > | args_info->scd_help = gengetopt_args_info_help[33] ; |
215 | > | args_info->density_help = gengetopt_args_info_help[34] ; |
216 | > | args_info->slab_density_help = gengetopt_args_info_help[35] ; |
217 | > | args_info->hxy_help = gengetopt_args_info_help[36] ; |
218 | > | args_info->rho_r_help = gengetopt_args_info_help[37] ; |
219 | > | args_info->hullvol_help = gengetopt_args_info_help[38] ; |
220 | ||
221 | } | |
222 | ||
# | Line 212 | Line 226 | cmdline_parser_print_version (void) | |
226 | printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION); | |
227 | } | |
228 | ||
229 | < | void |
216 | < | cmdline_parser_print_help (void) |
217 | < | { |
218 | < | int i = 0; |
229 | > | static void print_help_common(void) { |
230 | cmdline_parser_print_version (); | |
231 | ||
232 | if (strlen(gengetopt_args_info_purpose) > 0) | |
233 | printf("\n%s\n", gengetopt_args_info_purpose); | |
234 | ||
235 | < | printf("\n%s\n\n", gengetopt_args_info_usage); |
235 | > | if (strlen(gengetopt_args_info_usage) > 0) |
236 | > | printf("\n%s\n", gengetopt_args_info_usage); |
237 | ||
238 | + | printf("\n"); |
239 | + | |
240 | if (strlen(gengetopt_args_info_description) > 0) | |
241 | printf("%s\n", gengetopt_args_info_description); | |
242 | + | } |
243 | ||
244 | + | void |
245 | + | cmdline_parser_print_help (void) |
246 | + | { |
247 | + | int i = 0; |
248 | + | print_help_common(); |
249 | while (gengetopt_args_info_help[i]) | |
250 | printf("%s\n", gengetopt_args_info_help[i++]); | |
251 | } | |
# | Line 236 | Line 256 | cmdline_parser_init (struct gengetopt_args_info *args_ | |
256 | clear_given (args_info); | |
257 | clear_args (args_info); | |
258 | init_args_info (args_info); | |
239 | – | |
240 | – | args_info->inputs = NULL; |
241 | – | args_info->inputs_num = 0; |
259 | } | |
260 | ||
261 | < | static void |
262 | < | cmdline_parser_release (struct gengetopt_args_info *args_info) |
261 | > | void |
262 | > | cmdline_parser_params_init(struct cmdline_parser_params *params) |
263 | { | |
264 | < | |
265 | < | unsigned int i; |
266 | < | if (args_info->input_arg) |
267 | < | { |
268 | < | free (args_info->input_arg); /* free previous argument */ |
269 | < | args_info->input_arg = 0; |
264 | > | if (params) |
265 | > | { |
266 | > | params->override = 0; |
267 | > | params->initialize = 1; |
268 | > | params->check_required = 1; |
269 | > | params->check_ambiguity = 0; |
270 | > | params->print_errors = 1; |
271 | } | |
272 | < | if (args_info->input_orig) |
272 | > | } |
273 | > | |
274 | > | struct cmdline_parser_params * |
275 | > | cmdline_parser_params_create(void) |
276 | > | { |
277 | > | struct cmdline_parser_params *params = |
278 | > | (struct cmdline_parser_params *)malloc(sizeof(struct cmdline_parser_params)); |
279 | > | cmdline_parser_params_init(params); |
280 | > | return params; |
281 | > | } |
282 | > | |
283 | > | static void |
284 | > | free_string_field (char **s) |
285 | > | { |
286 | > | if (*s) |
287 | { | |
288 | < | free (args_info->input_orig); /* free previous argument */ |
289 | < | args_info->input_orig = 0; |
288 | > | free (*s); |
289 | > | *s = 0; |
290 | } | |
291 | < | if (args_info->output_arg) |
292 | < | { |
293 | < | free (args_info->output_arg); /* free previous argument */ |
294 | < | args_info->output_arg = 0; |
295 | < | } |
296 | < | if (args_info->output_orig) |
297 | < | { |
298 | < | free (args_info->output_orig); /* free previous argument */ |
299 | < | args_info->output_orig = 0; |
300 | < | } |
301 | < | if (args_info->step_orig) |
302 | < | { |
303 | < | free (args_info->step_orig); /* free previous argument */ |
304 | < | args_info->step_orig = 0; |
305 | < | } |
306 | < | if (args_info->nbins_orig) |
307 | < | { |
308 | < | free (args_info->nbins_orig); /* free previous argument */ |
309 | < | args_info->nbins_orig = 0; |
310 | < | } |
311 | < | if (args_info->nbins_x_orig) |
312 | < | { |
313 | < | free (args_info->nbins_x_orig); /* free previous argument */ |
314 | < | args_info->nbins_x_orig = 0; |
315 | < | } |
316 | < | if (args_info->nbins_y_orig) |
317 | < | { |
318 | < | free (args_info->nbins_y_orig); /* free previous argument */ |
319 | < | args_info->nbins_y_orig = 0; |
320 | < | } |
321 | < | if (args_info->nanglebins_orig) |
322 | < | { |
323 | < | free (args_info->nanglebins_orig); /* free previous argument */ |
324 | < | 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 | < | } |
291 | > | } |
292 | > | |
293 | > | |
294 | > | static void |
295 | > | cmdline_parser_release (struct gengetopt_args_info *args_info) |
296 | > | { |
297 | > | |
298 | > | free_string_field (&(args_info->input_arg)); |
299 | > | free_string_field (&(args_info->input_orig)); |
300 | > | free_string_field (&(args_info->output_arg)); |
301 | > | free_string_field (&(args_info->output_orig)); |
302 | > | free_string_field (&(args_info->step_orig)); |
303 | > | free_string_field (&(args_info->nbins_orig)); |
304 | > | free_string_field (&(args_info->nbins_x_orig)); |
305 | > | free_string_field (&(args_info->nbins_y_orig)); |
306 | > | free_string_field (&(args_info->nanglebins_orig)); |
307 | > | free_string_field (&(args_info->length_orig)); |
308 | > | free_string_field (&(args_info->rcut_orig)); |
309 | > | free_string_field (&(args_info->zoffset_orig)); |
310 | > | free_string_field (&(args_info->sele1_arg)); |
311 | > | free_string_field (&(args_info->sele1_orig)); |
312 | > | free_string_field (&(args_info->sele2_arg)); |
313 | > | free_string_field (&(args_info->sele2_orig)); |
314 | > | free_string_field (&(args_info->sele3_arg)); |
315 | > | free_string_field (&(args_info->sele3_orig)); |
316 | > | free_string_field (&(args_info->refsele_arg)); |
317 | > | free_string_field (&(args_info->refsele_orig)); |
318 | > | free_string_field (&(args_info->comsele_arg)); |
319 | > | free_string_field (&(args_info->comsele_orig)); |
320 | > | free_string_field (&(args_info->molname_arg)); |
321 | > | free_string_field (&(args_info->molname_orig)); |
322 | > | free_string_field (&(args_info->begin_orig)); |
323 | > | free_string_field (&(args_info->end_orig)); |
324 | > | free_string_field (&(args_info->radius_orig)); |
325 | ||
375 | – | for (i = 0; i < args_info->inputs_num; ++i) |
376 | – | free (args_info->inputs [i]); |
326 | ||
327 | < | if (args_info->inputs_num) |
379 | < | free (args_info->inputs); |
380 | < | |
327 | > | |
328 | clear_given (args_info); | |
329 | } | |
330 | ||
331 | + | |
332 | + | static void |
333 | + | write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[]) |
334 | + | { |
335 | + | if (arg) { |
336 | + | fprintf(outfile, "%s=\"%s\"\n", opt, arg); |
337 | + | } else { |
338 | + | fprintf(outfile, "%s\n", opt); |
339 | + | } |
340 | + | } |
341 | + | |
342 | + | |
343 | int | |
344 | + | cmdline_parser_dump(FILE *outfile, struct gengetopt_args_info *args_info) |
345 | + | { |
346 | + | int i = 0; |
347 | + | |
348 | + | if (!outfile) |
349 | + | { |
350 | + | fprintf (stderr, "%s: cannot dump options to stream\n", CMDLINE_PARSER_PACKAGE); |
351 | + | return EXIT_FAILURE; |
352 | + | } |
353 | + | |
354 | + | if (args_info->help_given) |
355 | + | write_into_file(outfile, "help", 0, 0 ); |
356 | + | if (args_info->version_given) |
357 | + | write_into_file(outfile, "version", 0, 0 ); |
358 | + | if (args_info->input_given) |
359 | + | write_into_file(outfile, "input", args_info->input_orig, 0); |
360 | + | if (args_info->output_given) |
361 | + | write_into_file(outfile, "output", args_info->output_orig, 0); |
362 | + | if (args_info->step_given) |
363 | + | write_into_file(outfile, "step", args_info->step_orig, 0); |
364 | + | if (args_info->nbins_given) |
365 | + | write_into_file(outfile, "nbins", args_info->nbins_orig, 0); |
366 | + | if (args_info->nbins_x_given) |
367 | + | write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0); |
368 | + | if (args_info->nbins_y_given) |
369 | + | write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0); |
370 | + | if (args_info->nanglebins_given) |
371 | + | write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0); |
372 | + | if (args_info->length_given) |
373 | + | write_into_file(outfile, "length", args_info->length_orig, 0); |
374 | + | if (args_info->rcut_given) |
375 | + | write_into_file(outfile, "rcut", args_info->rcut_orig, 0); |
376 | + | if (args_info->zoffset_given) |
377 | + | write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0); |
378 | + | if (args_info->sele1_given) |
379 | + | write_into_file(outfile, "sele1", args_info->sele1_orig, 0); |
380 | + | if (args_info->sele2_given) |
381 | + | write_into_file(outfile, "sele2", args_info->sele2_orig, 0); |
382 | + | if (args_info->sele3_given) |
383 | + | write_into_file(outfile, "sele3", args_info->sele3_orig, 0); |
384 | + | if (args_info->refsele_given) |
385 | + | write_into_file(outfile, "refsele", args_info->refsele_orig, 0); |
386 | + | if (args_info->comsele_given) |
387 | + | write_into_file(outfile, "comsele", args_info->comsele_orig, 0); |
388 | + | if (args_info->molname_given) |
389 | + | write_into_file(outfile, "molname", args_info->molname_orig, 0); |
390 | + | if (args_info->begin_given) |
391 | + | write_into_file(outfile, "begin", args_info->begin_orig, 0); |
392 | + | if (args_info->end_given) |
393 | + | write_into_file(outfile, "end", args_info->end_orig, 0); |
394 | + | if (args_info->radius_given) |
395 | + | write_into_file(outfile, "radius", args_info->radius_orig, 0); |
396 | + | if (args_info->bo_given) |
397 | + | write_into_file(outfile, "bo", 0, 0 ); |
398 | + | if (args_info->bor_given) |
399 | + | write_into_file(outfile, "bor", 0, 0 ); |
400 | + | if (args_info->bad_given) |
401 | + | write_into_file(outfile, "bad", 0, 0 ); |
402 | + | if (args_info->gofr_given) |
403 | + | write_into_file(outfile, "gofr", 0, 0 ); |
404 | + | if (args_info->gofz_given) |
405 | + | write_into_file(outfile, "gofz", 0, 0 ); |
406 | + | if (args_info->r_theta_given) |
407 | + | write_into_file(outfile, "r_theta", 0, 0 ); |
408 | + | if (args_info->r_omega_given) |
409 | + | write_into_file(outfile, "r_omega", 0, 0 ); |
410 | + | if (args_info->theta_omega_given) |
411 | + | write_into_file(outfile, "theta_omega", 0, 0 ); |
412 | + | if (args_info->gxyz_given) |
413 | + | write_into_file(outfile, "gxyz", 0, 0 ); |
414 | + | if (args_info->p2_given) |
415 | + | write_into_file(outfile, "p2", 0, 0 ); |
416 | + | if (args_info->rp2_given) |
417 | + | write_into_file(outfile, "rp2", 0, 0 ); |
418 | + | if (args_info->scd_given) |
419 | + | write_into_file(outfile, "scd", 0, 0 ); |
420 | + | if (args_info->density_given) |
421 | + | write_into_file(outfile, "density", 0, 0 ); |
422 | + | if (args_info->slab_density_given) |
423 | + | write_into_file(outfile, "slab_density", 0, 0 ); |
424 | + | if (args_info->hxy_given) |
425 | + | write_into_file(outfile, "hxy", 0, 0 ); |
426 | + | if (args_info->rho_r_given) |
427 | + | write_into_file(outfile, "rho_r", 0, 0 ); |
428 | + | if (args_info->hullvol_given) |
429 | + | write_into_file(outfile, "hullvol", 0, 0 ); |
430 | + | |
431 | + | |
432 | + | i = EXIT_SUCCESS; |
433 | + | return i; |
434 | + | } |
435 | + | |
436 | + | int |
437 | cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info) | |
438 | { | |
439 | FILE *outfile; | |
# | Line 395 | Line 447 | cmdline_parser_file_save(const char *filename, struct | |
447 | return EXIT_FAILURE; | |
448 | } | |
449 | ||
450 | < | 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 | < | |
450 | > | i = cmdline_parser_dump(outfile, args_info); |
451 | fclose (outfile); | |
452 | ||
584 | – | i = EXIT_SUCCESS; |
453 | return i; | |
454 | } | |
455 | ||
# | Line 591 | Line 459 | cmdline_parser_free (struct gengetopt_args_info *args_ | |
459 | cmdline_parser_release (args_info); | |
460 | } | |
461 | ||
462 | < | |
595 | < | /* gengetopt_strdup() */ |
596 | < | /* strdup.c replacement of strdup, which is not standard */ |
462 | > | /** @brief replacement of strdup, which is not standard */ |
463 | char * | |
464 | gengetopt_strdup (const char *s) | |
465 | { | |
# | Line 609 | Line 475 | static void | |
475 | } | |
476 | ||
477 | static void | |
612 | – | reset_group_staticProps(struct gengetopt_args_info *args_info); |
613 | – | |
614 | – | static void |
478 | reset_group_staticProps(struct gengetopt_args_info *args_info) | |
479 | { | |
480 | if (! args_info->staticProps_group_counter) | |
# | Line 645 | Line 508 | int | |
508 | } | |
509 | ||
510 | int | |
511 | + | cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
512 | + | struct cmdline_parser_params *params) |
513 | + | { |
514 | + | int result; |
515 | + | result = cmdline_parser_internal (argc, argv, args_info, params, NULL); |
516 | + | |
517 | + | if (result == EXIT_FAILURE) |
518 | + | { |
519 | + | cmdline_parser_free (args_info); |
520 | + | exit (EXIT_FAILURE); |
521 | + | } |
522 | + | |
523 | + | return result; |
524 | + | } |
525 | + | |
526 | + | int |
527 | cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) | |
528 | { | |
529 | int result; | |
530 | + | struct cmdline_parser_params params; |
531 | + | |
532 | + | params.override = override; |
533 | + | params.initialize = initialize; |
534 | + | params.check_required = check_required; |
535 | + | params.check_ambiguity = 0; |
536 | + | params.print_errors = 1; |
537 | ||
538 | < | result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL); |
538 | > | result = cmdline_parser_internal (argc, argv, args_info, ¶ms, NULL); |
539 | ||
540 | if (result == EXIT_FAILURE) | |
541 | { | |
# | Line 699 | Line 585 | cmdline_parser_required2 (struct gengetopt_args_info * | |
585 | /* checks for dependences among options */ | |
586 | ||
587 | return error; | |
588 | + | } |
589 | + | |
590 | + | |
591 | + | static char *package_name = 0; |
592 | + | |
593 | + | /** |
594 | + | * @brief updates an option |
595 | + | * @param field the generic pointer to the field to update |
596 | + | * @param orig_field the pointer to the orig field |
597 | + | * @param field_given the pointer to the number of occurrence of this option |
598 | + | * @param prev_given the pointer to the number of occurrence already seen |
599 | + | * @param value the argument for this option (if null no arg was specified) |
600 | + | * @param possible_values the possible values for this option (if specified) |
601 | + | * @param default_value the default value (in case the option only accepts fixed values) |
602 | + | * @param arg_type the type of this option |
603 | + | * @param check_ambiguity @see cmdline_parser_params.check_ambiguity |
604 | + | * @param override @see cmdline_parser_params.override |
605 | + | * @param no_free whether to free a possible previous value |
606 | + | * @param multiple_option whether this is a multiple option |
607 | + | * @param long_opt the corresponding long option |
608 | + | * @param short_opt the corresponding short option (or '-' if none) |
609 | + | * @param additional_error possible further error specification |
610 | + | */ |
611 | + | static |
612 | + | int update_arg(void *field, char **orig_field, |
613 | + | unsigned int *field_given, unsigned int *prev_given, |
614 | + | char *value, char *possible_values[], const char *default_value, |
615 | + | cmdline_parser_arg_type arg_type, |
616 | + | int check_ambiguity, int override, |
617 | + | int no_free, int multiple_option, |
618 | + | const char *long_opt, char short_opt, |
619 | + | const char *additional_error) |
620 | + | { |
621 | + | char *stop_char = 0; |
622 | + | const char *val = value; |
623 | + | int found; |
624 | + | char **string_field; |
625 | + | |
626 | + | stop_char = 0; |
627 | + | found = 0; |
628 | + | |
629 | + | if (!multiple_option && prev_given && (*prev_given || (check_ambiguity && *field_given))) |
630 | + | { |
631 | + | if (short_opt != '-') |
632 | + | fprintf (stderr, "%s: `--%s' (`-%c') option given more than once%s\n", |
633 | + | package_name, long_opt, short_opt, |
634 | + | (additional_error ? additional_error : "")); |
635 | + | else |
636 | + | fprintf (stderr, "%s: `--%s' option given more than once%s\n", |
637 | + | package_name, long_opt, |
638 | + | (additional_error ? additional_error : "")); |
639 | + | return 1; /* failure */ |
640 | + | } |
641 | + | |
642 | + | |
643 | + | if (field_given && *field_given && ! override) |
644 | + | return 0; |
645 | + | if (prev_given) |
646 | + | (*prev_given)++; |
647 | + | if (field_given) |
648 | + | (*field_given)++; |
649 | + | if (possible_values) |
650 | + | val = possible_values[found]; |
651 | + | |
652 | + | switch(arg_type) { |
653 | + | case ARG_INT: |
654 | + | if (val) *((int *)field) = strtol (val, &stop_char, 0); |
655 | + | break; |
656 | + | case ARG_DOUBLE: |
657 | + | if (val) *((double *)field) = strtod (val, &stop_char); |
658 | + | break; |
659 | + | case ARG_STRING: |
660 | + | if (val) { |
661 | + | string_field = (char **)field; |
662 | + | if (!no_free && *string_field) |
663 | + | free (*string_field); /* free previous string */ |
664 | + | *string_field = gengetopt_strdup (val); |
665 | + | } |
666 | + | break; |
667 | + | default: |
668 | + | break; |
669 | + | }; |
670 | + | |
671 | + | /* check numeric conversion */ |
672 | + | switch(arg_type) { |
673 | + | case ARG_INT: |
674 | + | case ARG_DOUBLE: |
675 | + | if (val && !(stop_char && *stop_char == '\0')) { |
676 | + | fprintf(stderr, "%s: invalid numeric value: %s\n", package_name, val); |
677 | + | return 1; /* failure */ |
678 | + | } |
679 | + | break; |
680 | + | default: |
681 | + | ; |
682 | + | }; |
683 | + | |
684 | + | /* store the original value */ |
685 | + | switch(arg_type) { |
686 | + | case ARG_NO: |
687 | + | break; |
688 | + | default: |
689 | + | if (value && orig_field) { |
690 | + | if (no_free) { |
691 | + | *orig_field = value; |
692 | + | } else { |
693 | + | if (*orig_field) |
694 | + | free (*orig_field); /* free previous string */ |
695 | + | *orig_field = gengetopt_strdup (value); |
696 | + | } |
697 | + | } |
698 | + | }; |
699 | + | |
700 | + | return 0; /* OK */ |
701 | } | |
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) |
705 | > | cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
706 | > | struct cmdline_parser_params *params, const char *additional_error) |
707 | { | |
708 | int c; /* Character of the parsed option. */ | |
709 | ||
710 | int error = 0; | |
711 | struct gengetopt_args_info local_args_info; | |
712 | + | |
713 | + | int override; |
714 | + | int initialize; |
715 | + | int check_required; |
716 | + | int check_ambiguity; |
717 | + | |
718 | + | package_name = argv[0]; |
719 | + | |
720 | + | override = params->override; |
721 | + | initialize = params->initialize; |
722 | + | check_required = params->check_required; |
723 | + | check_ambiguity = params->check_ambiguity; |
724 | ||
725 | if (initialize) | |
726 | cmdline_parser_init (args_info); | |
# | Line 716 | Line 729 | cmdline_parser_internal (int argc, char * const *argv, | |
729 | ||
730 | optarg = 0; | |
731 | optind = 0; | |
732 | < | opterr = 1; |
732 | > | opterr = params->print_errors; |
733 | optopt = '?'; | |
734 | ||
735 | while (1) | |
736 | { | |
737 | int option_index = 0; | |
725 | – | char *stop_char; |
738 | ||
739 | static struct option long_options[] = { | |
740 | { "help", 0, NULL, 'h' }, | |
# | Line 741 | Line 753 | cmdline_parser_internal (int argc, char * const *argv, | |
753 | { "sele2", 1, NULL, 0 }, | |
754 | { "sele3", 1, NULL, 0 }, | |
755 | { "refsele", 1, NULL, 0 }, | |
756 | + | { "comsele", 1, NULL, 0 }, |
757 | { "molname", 1, NULL, 0 }, | |
758 | { "begin", 1, NULL, 0 }, | |
759 | { "end", 1, NULL, 0 }, | |
# | Line 765 | Line 778 | cmdline_parser_internal (int argc, char * const *argv, | |
778 | { NULL, 0, NULL, 0 } | |
779 | }; | |
780 | ||
768 | – | stop_char = 0; |
781 | c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index); | |
782 | ||
783 | if (c == -1) break; /* Exit from `while (1)' loop. */ | |
# | Line 783 | Line 795 | cmdline_parser_internal (int argc, char * const *argv, | |
795 | exit (EXIT_SUCCESS); | |
796 | ||
797 | case 'i': /* input dump file. */ | |
798 | < | if (local_args_info.input_given) |
799 | < | { |
800 | < | fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
801 | < | goto failure; |
802 | < | } |
803 | < | if (args_info->input_given && ! override) |
804 | < | continue; |
805 | < | local_args_info.input_given = 1; |
806 | < | args_info->input_given = 1; |
807 | < | 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); |
798 | > | |
799 | > | |
800 | > | if (update_arg( (void *)&(args_info->input_arg), |
801 | > | &(args_info->input_orig), &(args_info->input_given), |
802 | > | &(local_args_info.input_given), optarg, 0, 0, ARG_STRING, |
803 | > | check_ambiguity, override, 0, 0, |
804 | > | "input", 'i', |
805 | > | additional_error)) |
806 | > | goto failure; |
807 | > | |
808 | break; | |
802 | – | |
809 | case 'o': /* output file name. */ | |
810 | < | if (local_args_info.output_given) |
811 | < | { |
812 | < | fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
813 | < | goto failure; |
814 | < | } |
815 | < | if (args_info->output_given && ! override) |
816 | < | continue; |
817 | < | local_args_info.output_given = 1; |
818 | < | args_info->output_given = 1; |
819 | < | 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); |
810 | > | |
811 | > | |
812 | > | if (update_arg( (void *)&(args_info->output_arg), |
813 | > | &(args_info->output_orig), &(args_info->output_given), |
814 | > | &(local_args_info.output_given), optarg, 0, 0, ARG_STRING, |
815 | > | check_ambiguity, override, 0, 0, |
816 | > | "output", 'o', |
817 | > | additional_error)) |
818 | > | goto failure; |
819 | > | |
820 | break; | |
820 | – | |
821 | case 'n': /* process every n frame. */ | |
822 | < | if (local_args_info.step_given) |
823 | < | { |
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); |
832 | < | if (!(stop_char && *stop_char == '\0')) { |
833 | < | fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
822 | > | |
823 | > | |
824 | > | if (update_arg( (void *)&(args_info->step_arg), |
825 | > | &(args_info->step_orig), &(args_info->step_given), |
826 | > | &(local_args_info.step_given), optarg, 0, "1", ARG_INT, |
827 | > | check_ambiguity, override, 0, 0, |
828 | > | "step", 'n', |
829 | > | additional_error)) |
830 | goto failure; | |
831 | < | } |
836 | < | if (args_info->step_orig) |
837 | < | free (args_info->step_orig); /* free previous string */ |
838 | < | args_info->step_orig = gengetopt_strdup (optarg); |
831 | > | |
832 | break; | |
840 | – | |
833 | case 'b': /* number of bins (general purpose). */ | |
834 | < | if (local_args_info.nbins_given) |
835 | < | { |
836 | < | fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
837 | < | goto failure; |
838 | < | } |
839 | < | if (args_info->nbins_given && ! override) |
840 | < | continue; |
841 | < | 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); |
834 | > | |
835 | > | |
836 | > | if (update_arg( (void *)&(args_info->nbins_arg), |
837 | > | &(args_info->nbins_orig), &(args_info->nbins_given), |
838 | > | &(local_args_info.nbins_given), optarg, 0, "100", ARG_INT, |
839 | > | check_ambiguity, override, 0, 0, |
840 | > | "nbins", 'b', |
841 | > | additional_error)) |
842 | goto failure; | |
843 | < | } |
856 | < | if (args_info->nbins_orig) |
857 | < | free (args_info->nbins_orig); /* free previous string */ |
858 | < | args_info->nbins_orig = gengetopt_strdup (optarg); |
843 | > | |
844 | break; | |
860 | – | |
845 | case 'x': /* number of bins in x axis. */ | |
846 | < | if (local_args_info.nbins_x_given) |
847 | < | { |
848 | < | fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
849 | < | goto failure; |
850 | < | } |
851 | < | if (args_info->nbins_x_given && ! override) |
852 | < | continue; |
853 | < | 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); |
846 | > | |
847 | > | |
848 | > | if (update_arg( (void *)&(args_info->nbins_x_arg), |
849 | > | &(args_info->nbins_x_orig), &(args_info->nbins_x_given), |
850 | > | &(local_args_info.nbins_x_given), optarg, 0, "100", ARG_INT, |
851 | > | check_ambiguity, override, 0, 0, |
852 | > | "nbins_x", 'x', |
853 | > | additional_error)) |
854 | goto failure; | |
855 | < | } |
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); |
855 | > | |
856 | break; | |
880 | – | |
857 | case 'y': /* number of bins in y axis. */ | |
858 | < | if (local_args_info.nbins_y_given) |
859 | < | { |
860 | < | fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
861 | < | goto failure; |
862 | < | } |
863 | < | if (args_info->nbins_y_given && ! override) |
864 | < | continue; |
865 | < | 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); |
858 | > | |
859 | > | |
860 | > | if (update_arg( (void *)&(args_info->nbins_y_arg), |
861 | > | &(args_info->nbins_y_orig), &(args_info->nbins_y_given), |
862 | > | &(local_args_info.nbins_y_given), optarg, 0, "100", ARG_INT, |
863 | > | check_ambiguity, override, 0, 0, |
864 | > | "nbins_y", 'y', |
865 | > | additional_error)) |
866 | goto failure; | |
867 | < | } |
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); |
867 | > | |
868 | break; | |
900 | – | |
869 | case 'a': /* number of bins for cos(angle). */ | |
870 | < | if (local_args_info.nanglebins_given) |
871 | < | { |
872 | < | fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
873 | < | goto failure; |
874 | < | } |
875 | < | if (args_info->nanglebins_given && ! override) |
876 | < | continue; |
877 | < | local_args_info.nanglebins_given = 1; |
910 | < | args_info->nanglebins_given = 1; |
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); |
870 | > | |
871 | > | |
872 | > | if (update_arg( (void *)&(args_info->nanglebins_arg), |
873 | > | &(args_info->nanglebins_orig), &(args_info->nanglebins_given), |
874 | > | &(local_args_info.nanglebins_given), optarg, 0, "50", ARG_INT, |
875 | > | check_ambiguity, override, 0, 0, |
876 | > | "nanglebins", 'a', |
877 | > | additional_error)) |
878 | goto failure; | |
879 | < | } |
916 | < | if (args_info->nanglebins_orig) |
917 | < | free (args_info->nanglebins_orig); /* free previous string */ |
918 | < | args_info->nanglebins_orig = gengetopt_strdup (optarg); |
879 | > | |
880 | break; | |
920 | – | |
881 | case 'c': /* cutoff radius (rcut). */ | |
882 | < | if (local_args_info.rcut_given) |
883 | < | { |
884 | < | fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
885 | < | goto failure; |
886 | < | } |
887 | < | if (args_info->rcut_given && ! override) |
888 | < | continue; |
889 | < | 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); |
882 | > | |
883 | > | |
884 | > | if (update_arg( (void *)&(args_info->rcut_arg), |
885 | > | &(args_info->rcut_orig), &(args_info->rcut_given), |
886 | > | &(local_args_info.rcut_given), optarg, 0, 0, ARG_DOUBLE, |
887 | > | check_ambiguity, override, 0, 0, |
888 | > | "rcut", 'c', |
889 | > | additional_error)) |
890 | goto failure; | |
891 | < | } |
936 | < | if (args_info->rcut_orig) |
937 | < | free (args_info->rcut_orig); /* free previous string */ |
938 | < | args_info->rcut_orig = gengetopt_strdup (optarg); |
891 | > | |
892 | break; | |
940 | – | |
893 | case 'z': /* Where to set the zero for the slab_density calculation. */ | |
894 | < | if (local_args_info.zoffset_given) |
895 | < | { |
896 | < | fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
897 | < | goto failure; |
898 | < | } |
899 | < | if (args_info->zoffset_given && ! override) |
900 | < | continue; |
901 | < | 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); |
894 | > | |
895 | > | |
896 | > | if (update_arg( (void *)&(args_info->zoffset_arg), |
897 | > | &(args_info->zoffset_orig), &(args_info->zoffset_given), |
898 | > | &(local_args_info.zoffset_given), optarg, 0, "0", ARG_DOUBLE, |
899 | > | check_ambiguity, override, 0, 0, |
900 | > | "zoffset", 'z', |
901 | > | additional_error)) |
902 | goto failure; | |
903 | < | } |
956 | < | if (args_info->zoffset_orig) |
957 | < | free (args_info->zoffset_orig); /* free previous string */ |
958 | < | args_info->zoffset_orig = gengetopt_strdup (optarg); |
903 | > | |
904 | break; | |
960 | – | |
905 | case 'g': /* g(r). */ | |
906 | < | 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; |
906 | > | |
907 | if (args_info->staticProps_group_counter && override) | |
908 | reset_group_staticProps (args_info); | |
909 | args_info->staticProps_group_counter += 1; | |
910 | + | |
911 | + | if (update_arg( 0 , |
912 | + | 0 , &(args_info->gofr_given), |
913 | + | &(local_args_info.gofr_given), optarg, 0, 0, ARG_NO, |
914 | + | check_ambiguity, override, 0, 0, |
915 | + | "gofr", 'g', |
916 | + | additional_error)) |
917 | + | goto failure; |
918 | + | |
919 | break; | |
975 | – | |
920 | case 'p': /* p2 order parameter (--sele1 and --sele2 must be specified). */ | |
921 | < | 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; |
921 | > | |
922 | if (args_info->staticProps_group_counter && override) | |
923 | reset_group_staticProps (args_info); | |
924 | args_info->staticProps_group_counter += 1; | |
925 | + | |
926 | + | if (update_arg( 0 , |
927 | + | 0 , &(args_info->p2_given), |
928 | + | &(local_args_info.p2_given), optarg, 0, 0, ARG_NO, |
929 | + | check_ambiguity, override, 0, 0, |
930 | + | "p2", 'p', |
931 | + | additional_error)) |
932 | + | goto failure; |
933 | + | |
934 | break; | |
990 | – | |
935 | case 's': /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified). */ | |
936 | < | 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; |
936 | > | |
937 | if (args_info->staticProps_group_counter && override) | |
938 | reset_group_staticProps (args_info); | |
939 | args_info->staticProps_group_counter += 1; | |
940 | + | |
941 | + | if (update_arg( 0 , |
942 | + | 0 , &(args_info->scd_given), |
943 | + | &(local_args_info.scd_given), optarg, 0, 0, ARG_NO, |
944 | + | check_ambiguity, override, 0, 0, |
945 | + | "scd", 's', |
946 | + | additional_error)) |
947 | + | goto failure; |
948 | + | |
949 | break; | |
1005 | – | |
950 | case 'd': /* density plot. */ | |
951 | < | 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; |
951 | > | |
952 | if (args_info->staticProps_group_counter && override) | |
953 | reset_group_staticProps (args_info); | |
954 | args_info->staticProps_group_counter += 1; | |
955 | + | |
956 | + | if (update_arg( 0 , |
957 | + | 0 , &(args_info->density_given), |
958 | + | &(local_args_info.density_given), optarg, 0, 0, ARG_NO, |
959 | + | check_ambiguity, override, 0, 0, |
960 | + | "density", 'd', |
961 | + | additional_error)) |
962 | + | goto failure; |
963 | + | |
964 | break; | |
965 | ||
1021 | – | |
966 | case 0: /* Long option with no short option */ | |
967 | /* maximum length (Defaults to 1/2 smallest length of first frame). */ | |
968 | if (strcmp (long_options[option_index].name, "length") == 0) | |
969 | { | |
970 | < | if (local_args_info.length_given) |
971 | < | { |
972 | < | fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
973 | < | goto failure; |
974 | < | } |
975 | < | if (args_info->length_given && ! override) |
976 | < | continue; |
977 | < | 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); |
970 | > | |
971 | > | |
972 | > | if (update_arg( (void *)&(args_info->length_arg), |
973 | > | &(args_info->length_orig), &(args_info->length_given), |
974 | > | &(local_args_info.length_given), optarg, 0, 0, ARG_DOUBLE, |
975 | > | check_ambiguity, override, 0, 0, |
976 | > | "length", '-', |
977 | > | additional_error)) |
978 | goto failure; | |
979 | < | } |
1040 | < | if (args_info->length_orig) |
1041 | < | free (args_info->length_orig); /* free previous string */ |
1042 | < | args_info->length_orig = gengetopt_strdup (optarg); |
979 | > | |
980 | } | |
981 | /* select the first stuntdouble set. */ | |
982 | else if (strcmp (long_options[option_index].name, "sele1") == 0) | |
983 | { | |
984 | < | if (local_args_info.sele1_given) |
985 | < | { |
986 | < | fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
987 | < | goto failure; |
988 | < | } |
989 | < | if (args_info->sele1_given && ! override) |
990 | < | continue; |
991 | < | local_args_info.sele1_given = 1; |
992 | < | args_info->sele1_given = 1; |
993 | < | if (args_info->sele1_arg) |
1057 | < | free (args_info->sele1_arg); /* free previous string */ |
1058 | < | args_info->sele1_arg = gengetopt_strdup (optarg); |
1059 | < | if (args_info->sele1_orig) |
1060 | < | free (args_info->sele1_orig); /* free previous string */ |
1061 | < | args_info->sele1_orig = gengetopt_strdup (optarg); |
984 | > | |
985 | > | |
986 | > | if (update_arg( (void *)&(args_info->sele1_arg), |
987 | > | &(args_info->sele1_orig), &(args_info->sele1_given), |
988 | > | &(local_args_info.sele1_given), optarg, 0, 0, ARG_STRING, |
989 | > | check_ambiguity, override, 0, 0, |
990 | > | "sele1", '-', |
991 | > | additional_error)) |
992 | > | goto failure; |
993 | > | |
994 | } | |
995 | /* select the second stuntdouble set. */ | |
996 | else if (strcmp (long_options[option_index].name, "sele2") == 0) | |
997 | { | |
998 | < | if (local_args_info.sele2_given) |
999 | < | { |
1000 | < | fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1001 | < | goto failure; |
1002 | < | } |
1003 | < | if (args_info->sele2_given && ! override) |
1004 | < | continue; |
1005 | < | local_args_info.sele2_given = 1; |
1006 | < | args_info->sele2_given = 1; |
1007 | < | if (args_info->sele2_arg) |
1076 | < | free (args_info->sele2_arg); /* free previous string */ |
1077 | < | args_info->sele2_arg = gengetopt_strdup (optarg); |
1078 | < | if (args_info->sele2_orig) |
1079 | < | free (args_info->sele2_orig); /* free previous string */ |
1080 | < | args_info->sele2_orig = gengetopt_strdup (optarg); |
998 | > | |
999 | > | |
1000 | > | if (update_arg( (void *)&(args_info->sele2_arg), |
1001 | > | &(args_info->sele2_orig), &(args_info->sele2_given), |
1002 | > | &(local_args_info.sele2_given), optarg, 0, 0, ARG_STRING, |
1003 | > | check_ambiguity, override, 0, 0, |
1004 | > | "sele2", '-', |
1005 | > | additional_error)) |
1006 | > | goto failure; |
1007 | > | |
1008 | } | |
1009 | /* select the third stuntdouble set. */ | |
1010 | else if (strcmp (long_options[option_index].name, "sele3") == 0) | |
1011 | { | |
1012 | < | if (local_args_info.sele3_given) |
1013 | < | { |
1014 | < | fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1015 | < | goto failure; |
1016 | < | } |
1017 | < | if (args_info->sele3_given && ! override) |
1018 | < | continue; |
1019 | < | local_args_info.sele3_given = 1; |
1020 | < | args_info->sele3_given = 1; |
1021 | < | if (args_info->sele3_arg) |
1095 | < | free (args_info->sele3_arg); /* free previous string */ |
1096 | < | args_info->sele3_arg = gengetopt_strdup (optarg); |
1097 | < | if (args_info->sele3_orig) |
1098 | < | free (args_info->sele3_orig); /* free previous string */ |
1099 | < | args_info->sele3_orig = gengetopt_strdup (optarg); |
1012 | > | |
1013 | > | |
1014 | > | if (update_arg( (void *)&(args_info->sele3_arg), |
1015 | > | &(args_info->sele3_orig), &(args_info->sele3_given), |
1016 | > | &(local_args_info.sele3_given), optarg, 0, 0, ARG_STRING, |
1017 | > | check_ambiguity, override, 0, 0, |
1018 | > | "sele3", '-', |
1019 | > | additional_error)) |
1020 | > | goto failure; |
1021 | > | |
1022 | } | |
1023 | /* select reference (use and only use with --gxyz). */ | |
1024 | else if (strcmp (long_options[option_index].name, "refsele") == 0) | |
1025 | { | |
1026 | < | if (local_args_info.refsele_given) |
1027 | < | { |
1028 | < | fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1029 | < | goto failure; |
1030 | < | } |
1031 | < | if (args_info->refsele_given && ! override) |
1032 | < | continue; |
1033 | < | local_args_info.refsele_given = 1; |
1034 | < | args_info->refsele_given = 1; |
1035 | < | if (args_info->refsele_arg) |
1114 | < | free (args_info->refsele_arg); /* free previous string */ |
1115 | < | args_info->refsele_arg = gengetopt_strdup (optarg); |
1116 | < | if (args_info->refsele_orig) |
1117 | < | free (args_info->refsele_orig); /* free previous string */ |
1118 | < | args_info->refsele_orig = gengetopt_strdup (optarg); |
1026 | > | |
1027 | > | |
1028 | > | if (update_arg( (void *)&(args_info->refsele_arg), |
1029 | > | &(args_info->refsele_orig), &(args_info->refsele_given), |
1030 | > | &(local_args_info.refsele_given), optarg, 0, 0, ARG_STRING, |
1031 | > | check_ambiguity, override, 0, 0, |
1032 | > | "refsele", '-', |
1033 | > | additional_error)) |
1034 | > | goto failure; |
1035 | > | |
1036 | } | |
1037 | + | /* select stunt doubles for center-of-mass reference point. */ |
1038 | + | else if (strcmp (long_options[option_index].name, "comsele") == 0) |
1039 | + | { |
1040 | + | |
1041 | + | |
1042 | + | if (update_arg( (void *)&(args_info->comsele_arg), |
1043 | + | &(args_info->comsele_orig), &(args_info->comsele_given), |
1044 | + | &(local_args_info.comsele_given), optarg, 0, 0, ARG_STRING, |
1045 | + | check_ambiguity, override, 0, 0, |
1046 | + | "comsele", '-', |
1047 | + | additional_error)) |
1048 | + | goto failure; |
1049 | + | |
1050 | + | } |
1051 | /* molecule name. */ | |
1052 | else if (strcmp (long_options[option_index].name, "molname") == 0) | |
1053 | { | |
1054 | < | if (local_args_info.molname_given) |
1055 | < | { |
1056 | < | fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1057 | < | goto failure; |
1058 | < | } |
1059 | < | if (args_info->molname_given && ! override) |
1060 | < | continue; |
1061 | < | local_args_info.molname_given = 1; |
1062 | < | args_info->molname_given = 1; |
1063 | < | if (args_info->molname_arg) |
1133 | < | free (args_info->molname_arg); /* free previous string */ |
1134 | < | args_info->molname_arg = gengetopt_strdup (optarg); |
1135 | < | if (args_info->molname_orig) |
1136 | < | free (args_info->molname_orig); /* free previous string */ |
1137 | < | args_info->molname_orig = gengetopt_strdup (optarg); |
1054 | > | |
1055 | > | |
1056 | > | if (update_arg( (void *)&(args_info->molname_arg), |
1057 | > | &(args_info->molname_orig), &(args_info->molname_given), |
1058 | > | &(local_args_info.molname_given), optarg, 0, 0, ARG_STRING, |
1059 | > | check_ambiguity, override, 0, 0, |
1060 | > | "molname", '-', |
1061 | > | additional_error)) |
1062 | > | goto failure; |
1063 | > | |
1064 | } | |
1065 | /* begin internal index. */ | |
1066 | else if (strcmp (long_options[option_index].name, "begin") == 0) | |
1067 | { | |
1068 | < | if (local_args_info.begin_given) |
1069 | < | { |
1070 | < | fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1071 | < | goto failure; |
1072 | < | } |
1073 | < | if (args_info->begin_given && ! override) |
1074 | < | continue; |
1075 | < | local_args_info.begin_given = 1; |
1150 | < | args_info->begin_given = 1; |
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); |
1068 | > | |
1069 | > | |
1070 | > | if (update_arg( (void *)&(args_info->begin_arg), |
1071 | > | &(args_info->begin_orig), &(args_info->begin_given), |
1072 | > | &(local_args_info.begin_given), optarg, 0, 0, ARG_INT, |
1073 | > | check_ambiguity, override, 0, 0, |
1074 | > | "begin", '-', |
1075 | > | additional_error)) |
1076 | goto failure; | |
1077 | < | } |
1156 | < | if (args_info->begin_orig) |
1157 | < | free (args_info->begin_orig); /* free previous string */ |
1158 | < | args_info->begin_orig = gengetopt_strdup (optarg); |
1077 | > | |
1078 | } | |
1079 | /* end internal index. */ | |
1080 | else if (strcmp (long_options[option_index].name, "end") == 0) | |
1081 | { | |
1082 | < | if (local_args_info.end_given) |
1083 | < | { |
1084 | < | fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1085 | < | goto failure; |
1086 | < | } |
1087 | < | if (args_info->end_given && ! override) |
1088 | < | continue; |
1089 | < | local_args_info.end_given = 1; |
1171 | < | args_info->end_given = 1; |
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); |
1082 | > | |
1083 | > | |
1084 | > | if (update_arg( (void *)&(args_info->end_arg), |
1085 | > | &(args_info->end_orig), &(args_info->end_given), |
1086 | > | &(local_args_info.end_given), optarg, 0, 0, ARG_INT, |
1087 | > | check_ambiguity, override, 0, 0, |
1088 | > | "end", '-', |
1089 | > | additional_error)) |
1090 | goto failure; | |
1091 | < | } |
1177 | < | if (args_info->end_orig) |
1178 | < | free (args_info->end_orig); /* free previous string */ |
1179 | < | args_info->end_orig = gengetopt_strdup (optarg); |
1091 | > | |
1092 | } | |
1093 | /* nanoparticle radius. */ | |
1094 | else if (strcmp (long_options[option_index].name, "radius") == 0) | |
1095 | { | |
1096 | < | if (local_args_info.radius_given) |
1097 | < | { |
1098 | < | fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1099 | < | goto failure; |
1100 | < | } |
1101 | < | if (args_info->radius_given && ! override) |
1102 | < | continue; |
1103 | < | 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); |
1096 | > | |
1097 | > | |
1098 | > | if (update_arg( (void *)&(args_info->radius_arg), |
1099 | > | &(args_info->radius_orig), &(args_info->radius_given), |
1100 | > | &(local_args_info.radius_given), optarg, 0, 0, ARG_DOUBLE, |
1101 | > | check_ambiguity, override, 0, 0, |
1102 | > | "radius", '-', |
1103 | > | additional_error)) |
1104 | goto failure; | |
1105 | < | } |
1198 | < | if (args_info->radius_orig) |
1199 | < | free (args_info->radius_orig); /* free previous string */ |
1200 | < | args_info->radius_orig = gengetopt_strdup (optarg); |
1105 | > | |
1106 | } | |
1107 | /* bond order parameter (--rcut must be specified). */ | |
1108 | else if (strcmp (long_options[option_index].name, "bo") == 0) | |
1109 | { | |
1110 | < | 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; |
1110 | > | |
1111 | if (args_info->staticProps_group_counter && override) | |
1112 | reset_group_staticProps (args_info); | |
1113 | args_info->staticProps_group_counter += 1; | |
1114 | < | break; |
1114 | > | |
1115 | > | if (update_arg( 0 , |
1116 | > | 0 , &(args_info->bo_given), |
1117 | > | &(local_args_info.bo_given), optarg, 0, 0, ARG_NO, |
1118 | > | check_ambiguity, override, 0, 0, |
1119 | > | "bo", '-', |
1120 | > | additional_error)) |
1121 | > | goto failure; |
1122 | > | |
1123 | } | |
1124 | /* bond order parameter as a function of radius (--rcut must be specified). */ | |
1125 | else if (strcmp (long_options[option_index].name, "bor") == 0) | |
1126 | { | |
1127 | < | 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; |
1127 | > | |
1128 | if (args_info->staticProps_group_counter && override) | |
1129 | reset_group_staticProps (args_info); | |
1130 | args_info->staticProps_group_counter += 1; | |
1131 | < | break; |
1131 | > | |
1132 | > | if (update_arg( 0 , |
1133 | > | 0 , &(args_info->bor_given), |
1134 | > | &(local_args_info.bor_given), optarg, 0, 0, ARG_NO, |
1135 | > | check_ambiguity, override, 0, 0, |
1136 | > | "bor", '-', |
1137 | > | additional_error)) |
1138 | > | goto failure; |
1139 | > | |
1140 | } | |
1141 | /* N(theta) bond angle density within (--rcut must be specified). */ | |
1142 | else if (strcmp (long_options[option_index].name, "bad") == 0) | |
1143 | { | |
1144 | < | 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; |
1144 | > | |
1145 | if (args_info->staticProps_group_counter && override) | |
1146 | reset_group_staticProps (args_info); | |
1147 | args_info->staticProps_group_counter += 1; | |
1148 | < | break; |
1148 | > | |
1149 | > | if (update_arg( 0 , |
1150 | > | 0 , &(args_info->bad_given), |
1151 | > | &(local_args_info.bad_given), optarg, 0, 0, ARG_NO, |
1152 | > | check_ambiguity, override, 0, 0, |
1153 | > | "bad", '-', |
1154 | > | additional_error)) |
1155 | > | goto failure; |
1156 | > | |
1157 | } | |
1158 | /* g(z). */ | |
1159 | else if (strcmp (long_options[option_index].name, "gofz") == 0) | |
1160 | { | |
1161 | < | 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; |
1161 | > | |
1162 | if (args_info->staticProps_group_counter && override) | |
1163 | reset_group_staticProps (args_info); | |
1164 | args_info->staticProps_group_counter += 1; | |
1165 | < | break; |
1165 | > | |
1166 | > | if (update_arg( 0 , |
1167 | > | 0 , &(args_info->gofz_given), |
1168 | > | &(local_args_info.gofz_given), optarg, 0, 0, ARG_NO, |
1169 | > | check_ambiguity, override, 0, 0, |
1170 | > | "gofz", '-', |
1171 | > | additional_error)) |
1172 | > | goto failure; |
1173 | > | |
1174 | } | |
1175 | /* g(r, cos(theta)). */ | |
1176 | else if (strcmp (long_options[option_index].name, "r_theta") == 0) | |
1177 | { | |
1178 | < | if (local_args_info.r_theta_given) |
1274 | < | { |
1275 | < | fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1276 | < | goto failure; |
1277 | < | } |
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; |
1178 | > | |
1179 | if (args_info->staticProps_group_counter && override) | |
1180 | reset_group_staticProps (args_info); | |
1181 | args_info->staticProps_group_counter += 1; | |
1182 | < | break; |
1182 | > | |
1183 | > | if (update_arg( 0 , |
1184 | > | 0 , &(args_info->r_theta_given), |
1185 | > | &(local_args_info.r_theta_given), optarg, 0, 0, ARG_NO, |
1186 | > | check_ambiguity, override, 0, 0, |
1187 | > | "r_theta", '-', |
1188 | > | additional_error)) |
1189 | > | goto failure; |
1190 | > | |
1191 | } | |
1192 | /* g(r, cos(omega)). */ | |
1193 | else if (strcmp (long_options[option_index].name, "r_omega") == 0) | |
1194 | { | |
1195 | < | if (local_args_info.r_omega_given) |
1291 | < | { |
1292 | < | fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1293 | < | goto failure; |
1294 | < | } |
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; |
1195 | > | |
1196 | if (args_info->staticProps_group_counter && override) | |
1197 | reset_group_staticProps (args_info); | |
1198 | args_info->staticProps_group_counter += 1; | |
1199 | < | break; |
1199 | > | |
1200 | > | if (update_arg( 0 , |
1201 | > | 0 , &(args_info->r_omega_given), |
1202 | > | &(local_args_info.r_omega_given), optarg, 0, 0, ARG_NO, |
1203 | > | check_ambiguity, override, 0, 0, |
1204 | > | "r_omega", '-', |
1205 | > | additional_error)) |
1206 | > | goto failure; |
1207 | > | |
1208 | } | |
1209 | /* g(cos(theta), cos(omega)). */ | |
1210 | else if (strcmp (long_options[option_index].name, "theta_omega") == 0) | |
1211 | { | |
1212 | < | if (local_args_info.theta_omega_given) |
1308 | < | { |
1309 | < | fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1310 | < | goto failure; |
1311 | < | } |
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; |
1212 | > | |
1213 | if (args_info->staticProps_group_counter && override) | |
1214 | reset_group_staticProps (args_info); | |
1215 | args_info->staticProps_group_counter += 1; | |
1216 | < | break; |
1216 | > | |
1217 | > | if (update_arg( 0 , |
1218 | > | 0 , &(args_info->theta_omega_given), |
1219 | > | &(local_args_info.theta_omega_given), optarg, 0, 0, ARG_NO, |
1220 | > | check_ambiguity, override, 0, 0, |
1221 | > | "theta_omega", '-', |
1222 | > | additional_error)) |
1223 | > | goto failure; |
1224 | > | |
1225 | } | |
1226 | /* g(x, y, z). */ | |
1227 | else if (strcmp (long_options[option_index].name, "gxyz") == 0) | |
1228 | { | |
1229 | < | if (local_args_info.gxyz_given) |
1325 | < | { |
1326 | < | fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1327 | < | goto failure; |
1328 | < | } |
1329 | < | if (args_info->gxyz_given && ! override) |
1330 | < | continue; |
1331 | < | local_args_info.gxyz_given = 1; |
1332 | < | args_info->gxyz_given = 1; |
1229 | > | |
1230 | if (args_info->staticProps_group_counter && override) | |
1231 | reset_group_staticProps (args_info); | |
1232 | args_info->staticProps_group_counter += 1; | |
1233 | < | break; |
1233 | > | |
1234 | > | if (update_arg( 0 , |
1235 | > | 0 , &(args_info->gxyz_given), |
1236 | > | &(local_args_info.gxyz_given), optarg, 0, 0, ARG_NO, |
1237 | > | check_ambiguity, override, 0, 0, |
1238 | > | "gxyz", '-', |
1239 | > | additional_error)) |
1240 | > | goto failure; |
1241 | > | |
1242 | } | |
1243 | /* rp2 order parameter (--sele1 and --sele2 must be specified). */ | |
1244 | else if (strcmp (long_options[option_index].name, "rp2") == 0) | |
1245 | { | |
1246 | < | if (local_args_info.rp2_given) |
1342 | < | { |
1343 | < | fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1344 | < | goto failure; |
1345 | < | } |
1346 | < | if (args_info->rp2_given && ! override) |
1347 | < | continue; |
1348 | < | local_args_info.rp2_given = 1; |
1349 | < | args_info->rp2_given = 1; |
1246 | > | |
1247 | if (args_info->staticProps_group_counter && override) | |
1248 | reset_group_staticProps (args_info); | |
1249 | args_info->staticProps_group_counter += 1; | |
1250 | < | break; |
1250 | > | |
1251 | > | if (update_arg( 0 , |
1252 | > | 0 , &(args_info->rp2_given), |
1253 | > | &(local_args_info.rp2_given), optarg, 0, 0, ARG_NO, |
1254 | > | check_ambiguity, override, 0, 0, |
1255 | > | "rp2", '-', |
1256 | > | additional_error)) |
1257 | > | goto failure; |
1258 | > | |
1259 | } | |
1260 | /* slab density. */ | |
1261 | else if (strcmp (long_options[option_index].name, "slab_density") == 0) | |
1262 | { | |
1263 | < | if (local_args_info.slab_density_given) |
1359 | < | { |
1360 | < | fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1361 | < | goto failure; |
1362 | < | } |
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; |
1263 | > | |
1264 | if (args_info->staticProps_group_counter && override) | |
1265 | reset_group_staticProps (args_info); | |
1266 | args_info->staticProps_group_counter += 1; | |
1267 | < | break; |
1267 | > | |
1268 | > | if (update_arg( 0 , |
1269 | > | 0 , &(args_info->slab_density_given), |
1270 | > | &(local_args_info.slab_density_given), optarg, 0, 0, ARG_NO, |
1271 | > | check_ambiguity, override, 0, 0, |
1272 | > | "slab_density", '-', |
1273 | > | additional_error)) |
1274 | > | goto failure; |
1275 | > | |
1276 | } | |
1277 | /* hxy. */ | |
1278 | else if (strcmp (long_options[option_index].name, "hxy") == 0) | |
1279 | { | |
1280 | < | if (local_args_info.hxy_given) |
1376 | < | { |
1377 | < | fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1378 | < | goto failure; |
1379 | < | } |
1380 | < | if (args_info->hxy_given && ! override) |
1381 | < | continue; |
1382 | < | local_args_info.hxy_given = 1; |
1383 | < | args_info->hxy_given = 1; |
1280 | > | |
1281 | if (args_info->staticProps_group_counter && override) | |
1282 | reset_group_staticProps (args_info); | |
1283 | args_info->staticProps_group_counter += 1; | |
1284 | < | break; |
1284 | > | |
1285 | > | if (update_arg( 0 , |
1286 | > | 0 , &(args_info->hxy_given), |
1287 | > | &(local_args_info.hxy_given), optarg, 0, 0, ARG_NO, |
1288 | > | check_ambiguity, override, 0, 0, |
1289 | > | "hxy", '-', |
1290 | > | additional_error)) |
1291 | > | goto failure; |
1292 | > | |
1293 | } | |
1294 | /* rho of R. */ | |
1295 | else if (strcmp (long_options[option_index].name, "rho_r") == 0) | |
1296 | { | |
1297 | < | 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; |
1297 | > | |
1298 | if (args_info->staticProps_group_counter && override) | |
1299 | reset_group_staticProps (args_info); | |
1300 | args_info->staticProps_group_counter += 1; | |
1301 | < | break; |
1301 | > | |
1302 | > | if (update_arg( 0 , |
1303 | > | 0 , &(args_info->rho_r_given), |
1304 | > | &(local_args_info.rho_r_given), optarg, 0, 0, ARG_NO, |
1305 | > | check_ambiguity, override, 0, 0, |
1306 | > | "rho_r", '-', |
1307 | > | additional_error)) |
1308 | > | goto failure; |
1309 | > | |
1310 | } | |
1311 | /* hull volume of nanoparticle. */ | |
1312 | else if (strcmp (long_options[option_index].name, "hullvol") == 0) | |
1313 | { | |
1314 | < | 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; |
1314 | > | |
1315 | if (args_info->staticProps_group_counter && override) | |
1316 | reset_group_staticProps (args_info); | |
1317 | args_info->staticProps_group_counter += 1; | |
1318 | < | break; |
1318 | > | |
1319 | > | if (update_arg( 0 , |
1320 | > | 0 , &(args_info->hullvol_given), |
1321 | > | &(local_args_info.hullvol_given), optarg, 0, 0, ARG_NO, |
1322 | > | check_ambiguity, override, 0, 0, |
1323 | > | "hullvol", '-', |
1324 | > | additional_error)) |
1325 | > | goto failure; |
1326 | > | |
1327 | } | |
1328 | ||
1329 | break; | |
# | Line 1450 | Line 1355 | cmdline_parser_internal (int argc, char * const *argv, | |
1355 | if ( error ) | |
1356 | return (EXIT_FAILURE); | |
1357 | ||
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 | – | |
1358 | return 0; | |
1359 | ||
1360 | failure: |
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