1 |
/* |
2 |
File autogenerated by gengetopt version 2.19.1 |
3 |
generated with the following command: |
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. |
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*/ |
10 |
|
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> |
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#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", |
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" -n, --step=INT process every n frame (default=`1')", |
36 |
" -b, --nbins=INT number of bins (general purpose) \n (default=`100')", |
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" -x, --nbins_x=INT number of bins in x axis (default=`100')", |
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" -y, --nbins_y=INT number of bins in y axis (default=`100')", |
39 |
" -a, --nanglebins=INT number of bins for cos(angle) (default=`50')", |
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" --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", |
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" -c, --rcut=DOUBLE cutoff radius (rcut)", |
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" -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')", |
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" --sele1=selection script select the first stuntdouble set", |
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" --sele2=selection script select the second stuntdouble set", |
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" --sele3=selection script select the third stuntdouble set", |
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" --refsele=selection script\n select reference (use and only use with --gxyz)", |
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" --molname=STRING molecule name", |
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" --begin=INT begin internal index", |
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" --end=INT end internal index", |
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" --radius=DOUBLE nanoparticle radius", |
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"\n Group: staticProps\n an option of this group is required", |
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" --bo bond order parameter (--rcut must be specified)", |
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" --bor bond order parameter as a function of radius \n (--rcut must be specified)", |
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" --bad N(theta) bond angle density within (--rcut must \n be specified)", |
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" -g, --gofr g(r)", |
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" --r_theta g(r, cos(theta))", |
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" --r_omega g(r, cos(omega))", |
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" --theta_omega g(cos(theta), cos(omega))", |
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" --gxyz g(x, y, z)", |
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" -p, --p2 p2 order parameter (--sele1 and --sele2 must be \n specified)", |
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" --rp2 rp2 order parameter (--sele1 and --sele2 must \n be specified)", |
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" -s, --scd scd order parameter (either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)", |
63 |
" -d, --density density plot", |
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" --slab_density slab density", |
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" --hxy hxy", |
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" --rho_r rho of R", |
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" --hullvol hull volume of nanoparticle", |
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0 |
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}; |
70 |
|
71 |
static |
72 |
void clear_given (struct gengetopt_args_info *args_info); |
73 |
static |
74 |
void clear_args (struct gengetopt_args_info *args_info); |
75 |
|
76 |
static int |
77 |
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); |
78 |
|
79 |
static int |
80 |
cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error); |
81 |
|
82 |
static char * |
83 |
gengetopt_strdup (const char *s); |
84 |
|
85 |
static |
86 |
void clear_given (struct gengetopt_args_info *args_info) |
87 |
{ |
88 |
args_info->help_given = 0 ; |
89 |
args_info->version_given = 0 ; |
90 |
args_info->input_given = 0 ; |
91 |
args_info->output_given = 0 ; |
92 |
args_info->step_given = 0 ; |
93 |
args_info->nbins_given = 0 ; |
94 |
args_info->nbins_x_given = 0 ; |
95 |
args_info->nbins_y_given = 0 ; |
96 |
args_info->nanglebins_given = 0 ; |
97 |
args_info->length_given = 0 ; |
98 |
args_info->rcut_given = 0 ; |
99 |
args_info->zoffset_given = 0 ; |
100 |
args_info->sele1_given = 0 ; |
101 |
args_info->sele2_given = 0 ; |
102 |
args_info->sele3_given = 0 ; |
103 |
args_info->refsele_given = 0 ; |
104 |
args_info->molname_given = 0 ; |
105 |
args_info->begin_given = 0 ; |
106 |
args_info->end_given = 0 ; |
107 |
args_info->radius_given = 0 ; |
108 |
args_info->bo_given = 0 ; |
109 |
args_info->bor_given = 0 ; |
110 |
args_info->bad_given = 0 ; |
111 |
args_info->gofr_given = 0 ; |
112 |
args_info->r_theta_given = 0 ; |
113 |
args_info->r_omega_given = 0 ; |
114 |
args_info->theta_omega_given = 0 ; |
115 |
args_info->gxyz_given = 0 ; |
116 |
args_info->p2_given = 0 ; |
117 |
args_info->rp2_given = 0 ; |
118 |
args_info->scd_given = 0 ; |
119 |
args_info->density_given = 0 ; |
120 |
args_info->slab_density_given = 0 ; |
121 |
args_info->hxy_given = 0 ; |
122 |
args_info->rho_r_given = 0 ; |
123 |
args_info->hullvol_given = 0 ; |
124 |
args_info->staticProps_group_counter = 0 ; |
125 |
} |
126 |
|
127 |
static |
128 |
void clear_args (struct gengetopt_args_info *args_info) |
129 |
{ |
130 |
args_info->input_arg = NULL; |
131 |
args_info->input_orig = NULL; |
132 |
args_info->output_arg = NULL; |
133 |
args_info->output_orig = NULL; |
134 |
args_info->step_arg = 1; |
135 |
args_info->step_orig = NULL; |
136 |
args_info->nbins_arg = 100; |
137 |
args_info->nbins_orig = NULL; |
138 |
args_info->nbins_x_arg = 100; |
139 |
args_info->nbins_x_orig = NULL; |
140 |
args_info->nbins_y_arg = 100; |
141 |
args_info->nbins_y_orig = NULL; |
142 |
args_info->nanglebins_arg = 50; |
143 |
args_info->nanglebins_orig = NULL; |
144 |
args_info->length_orig = NULL; |
145 |
args_info->rcut_orig = NULL; |
146 |
args_info->zoffset_arg = 0; |
147 |
args_info->zoffset_orig = NULL; |
148 |
args_info->sele1_arg = NULL; |
149 |
args_info->sele1_orig = NULL; |
150 |
args_info->sele2_arg = NULL; |
151 |
args_info->sele2_orig = NULL; |
152 |
args_info->sele3_arg = NULL; |
153 |
args_info->sele3_orig = NULL; |
154 |
args_info->refsele_arg = NULL; |
155 |
args_info->refsele_orig = NULL; |
156 |
args_info->molname_arg = NULL; |
157 |
args_info->molname_orig = NULL; |
158 |
args_info->begin_orig = NULL; |
159 |
args_info->end_orig = NULL; |
160 |
args_info->radius_orig = NULL; |
161 |
|
162 |
} |
163 |
|
164 |
static |
165 |
void init_args_info(struct gengetopt_args_info *args_info) |
166 |
{ |
167 |
args_info->help_help = gengetopt_args_info_help[0] ; |
168 |
args_info->version_help = gengetopt_args_info_help[1] ; |
169 |
args_info->input_help = gengetopt_args_info_help[2] ; |
170 |
args_info->output_help = gengetopt_args_info_help[3] ; |
171 |
args_info->step_help = gengetopt_args_info_help[4] ; |
172 |
args_info->nbins_help = gengetopt_args_info_help[5] ; |
173 |
args_info->nbins_x_help = gengetopt_args_info_help[6] ; |
174 |
args_info->nbins_y_help = gengetopt_args_info_help[7] ; |
175 |
args_info->nanglebins_help = gengetopt_args_info_help[8] ; |
176 |
args_info->length_help = gengetopt_args_info_help[9] ; |
177 |
args_info->rcut_help = gengetopt_args_info_help[10] ; |
178 |
args_info->zoffset_help = gengetopt_args_info_help[11] ; |
179 |
args_info->sele1_help = gengetopt_args_info_help[12] ; |
180 |
args_info->sele2_help = gengetopt_args_info_help[13] ; |
181 |
args_info->sele3_help = gengetopt_args_info_help[14] ; |
182 |
args_info->refsele_help = gengetopt_args_info_help[15] ; |
183 |
args_info->molname_help = gengetopt_args_info_help[16] ; |
184 |
args_info->begin_help = gengetopt_args_info_help[17] ; |
185 |
args_info->end_help = gengetopt_args_info_help[18] ; |
186 |
args_info->radius_help = gengetopt_args_info_help[19] ; |
187 |
args_info->bo_help = gengetopt_args_info_help[20] ; |
188 |
args_info->bor_help = gengetopt_args_info_help[21] ; |
189 |
args_info->bad_help = gengetopt_args_info_help[22] ; |
190 |
args_info->gofr_help = gengetopt_args_info_help[23] ; |
191 |
args_info->r_theta_help = gengetopt_args_info_help[24] ; |
192 |
args_info->r_omega_help = gengetopt_args_info_help[25] ; |
193 |
args_info->theta_omega_help = gengetopt_args_info_help[26] ; |
194 |
args_info->gxyz_help = gengetopt_args_info_help[27] ; |
195 |
args_info->p2_help = gengetopt_args_info_help[28] ; |
196 |
args_info->rp2_help = gengetopt_args_info_help[29] ; |
197 |
args_info->scd_help = gengetopt_args_info_help[30] ; |
198 |
args_info->density_help = gengetopt_args_info_help[31] ; |
199 |
args_info->slab_density_help = gengetopt_args_info_help[32] ; |
200 |
args_info->hxy_help = gengetopt_args_info_help[33] ; |
201 |
args_info->rho_r_help = gengetopt_args_info_help[34] ; |
202 |
args_info->hullvol_help = gengetopt_args_info_help[35] ; |
203 |
|
204 |
} |
205 |
|
206 |
void |
207 |
cmdline_parser_print_version (void) |
208 |
{ |
209 |
printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION); |
210 |
} |
211 |
|
212 |
void |
213 |
cmdline_parser_print_help (void) |
214 |
{ |
215 |
int i = 0; |
216 |
cmdline_parser_print_version (); |
217 |
|
218 |
if (strlen(gengetopt_args_info_purpose) > 0) |
219 |
printf("\n%s\n", gengetopt_args_info_purpose); |
220 |
|
221 |
printf("\n%s\n\n", gengetopt_args_info_usage); |
222 |
|
223 |
if (strlen(gengetopt_args_info_description) > 0) |
224 |
printf("%s\n", gengetopt_args_info_description); |
225 |
|
226 |
while (gengetopt_args_info_help[i]) |
227 |
printf("%s\n", gengetopt_args_info_help[i++]); |
228 |
} |
229 |
|
230 |
void |
231 |
cmdline_parser_init (struct gengetopt_args_info *args_info) |
232 |
{ |
233 |
clear_given (args_info); |
234 |
clear_args (args_info); |
235 |
init_args_info (args_info); |
236 |
|
237 |
args_info->inputs = NULL; |
238 |
args_info->inputs_num = 0; |
239 |
} |
240 |
|
241 |
static void |
242 |
cmdline_parser_release (struct gengetopt_args_info *args_info) |
243 |
{ |
244 |
|
245 |
unsigned int i; |
246 |
if (args_info->input_arg) |
247 |
{ |
248 |
free (args_info->input_arg); /* free previous argument */ |
249 |
args_info->input_arg = 0; |
250 |
} |
251 |
if (args_info->input_orig) |
252 |
{ |
253 |
free (args_info->input_orig); /* free previous argument */ |
254 |
args_info->input_orig = 0; |
255 |
} |
256 |
if (args_info->output_arg) |
257 |
{ |
258 |
free (args_info->output_arg); /* free previous argument */ |
259 |
args_info->output_arg = 0; |
260 |
} |
261 |
if (args_info->output_orig) |
262 |
{ |
263 |
free (args_info->output_orig); /* free previous argument */ |
264 |
args_info->output_orig = 0; |
265 |
} |
266 |
if (args_info->step_orig) |
267 |
{ |
268 |
free (args_info->step_orig); /* free previous argument */ |
269 |
args_info->step_orig = 0; |
270 |
} |
271 |
if (args_info->nbins_orig) |
272 |
{ |
273 |
free (args_info->nbins_orig); /* free previous argument */ |
274 |
args_info->nbins_orig = 0; |
275 |
} |
276 |
if (args_info->nbins_x_orig) |
277 |
{ |
278 |
free (args_info->nbins_x_orig); /* free previous argument */ |
279 |
args_info->nbins_x_orig = 0; |
280 |
} |
281 |
if (args_info->nbins_y_orig) |
282 |
{ |
283 |
free (args_info->nbins_y_orig); /* free previous argument */ |
284 |
args_info->nbins_y_orig = 0; |
285 |
} |
286 |
if (args_info->nanglebins_orig) |
287 |
{ |
288 |
free (args_info->nanglebins_orig); /* free previous argument */ |
289 |
args_info->nanglebins_orig = 0; |
290 |
} |
291 |
if (args_info->length_orig) |
292 |
{ |
293 |
free (args_info->length_orig); /* free previous argument */ |
294 |
args_info->length_orig = 0; |
295 |
} |
296 |
if (args_info->rcut_orig) |
297 |
{ |
298 |
free (args_info->rcut_orig); /* free previous argument */ |
299 |
args_info->rcut_orig = 0; |
300 |
} |
301 |
if (args_info->zoffset_orig) |
302 |
{ |
303 |
free (args_info->zoffset_orig); /* free previous argument */ |
304 |
args_info->zoffset_orig = 0; |
305 |
} |
306 |
if (args_info->sele1_arg) |
307 |
{ |
308 |
free (args_info->sele1_arg); /* free previous argument */ |
309 |
args_info->sele1_arg = 0; |
310 |
} |
311 |
if (args_info->sele1_orig) |
312 |
{ |
313 |
free (args_info->sele1_orig); /* free previous argument */ |
314 |
args_info->sele1_orig = 0; |
315 |
} |
316 |
if (args_info->sele2_arg) |
317 |
{ |
318 |
free (args_info->sele2_arg); /* free previous argument */ |
319 |
args_info->sele2_arg = 0; |
320 |
} |
321 |
if (args_info->sele2_orig) |
322 |
{ |
323 |
free (args_info->sele2_orig); /* free previous argument */ |
324 |
args_info->sele2_orig = 0; |
325 |
} |
326 |
if (args_info->sele3_arg) |
327 |
{ |
328 |
free (args_info->sele3_arg); /* free previous argument */ |
329 |
args_info->sele3_arg = 0; |
330 |
} |
331 |
if (args_info->sele3_orig) |
332 |
{ |
333 |
free (args_info->sele3_orig); /* free previous argument */ |
334 |
args_info->sele3_orig = 0; |
335 |
} |
336 |
if (args_info->refsele_arg) |
337 |
{ |
338 |
free (args_info->refsele_arg); /* free previous argument */ |
339 |
args_info->refsele_arg = 0; |
340 |
} |
341 |
if (args_info->refsele_orig) |
342 |
{ |
343 |
free (args_info->refsele_orig); /* free previous argument */ |
344 |
args_info->refsele_orig = 0; |
345 |
} |
346 |
if (args_info->molname_arg) |
347 |
{ |
348 |
free (args_info->molname_arg); /* free previous argument */ |
349 |
args_info->molname_arg = 0; |
350 |
} |
351 |
if (args_info->molname_orig) |
352 |
{ |
353 |
free (args_info->molname_orig); /* free previous argument */ |
354 |
args_info->molname_orig = 0; |
355 |
} |
356 |
if (args_info->begin_orig) |
357 |
{ |
358 |
free (args_info->begin_orig); /* free previous argument */ |
359 |
args_info->begin_orig = 0; |
360 |
} |
361 |
if (args_info->end_orig) |
362 |
{ |
363 |
free (args_info->end_orig); /* free previous argument */ |
364 |
args_info->end_orig = 0; |
365 |
} |
366 |
if (args_info->radius_orig) |
367 |
{ |
368 |
free (args_info->radius_orig); /* free previous argument */ |
369 |
args_info->radius_orig = 0; |
370 |
} |
371 |
|
372 |
for (i = 0; i < args_info->inputs_num; ++i) |
373 |
free (args_info->inputs [i]); |
374 |
|
375 |
if (args_info->inputs_num) |
376 |
free (args_info->inputs); |
377 |
|
378 |
clear_given (args_info); |
379 |
} |
380 |
|
381 |
int |
382 |
cmdline_parser_file_save(const char *filename, struct gengetopt_args_info *args_info) |
383 |
{ |
384 |
FILE *outfile; |
385 |
int i = 0; |
386 |
|
387 |
outfile = fopen(filename, "w"); |
388 |
|
389 |
if (!outfile) |
390 |
{ |
391 |
fprintf (stderr, "%s: cannot open file for writing: %s\n", CMDLINE_PARSER_PACKAGE, filename); |
392 |
return EXIT_FAILURE; |
393 |
} |
394 |
|
395 |
if (args_info->help_given) { |
396 |
fprintf(outfile, "%s\n", "help"); |
397 |
} |
398 |
if (args_info->version_given) { |
399 |
fprintf(outfile, "%s\n", "version"); |
400 |
} |
401 |
if (args_info->input_given) { |
402 |
if (args_info->input_orig) { |
403 |
fprintf(outfile, "%s=\"%s\"\n", "input", args_info->input_orig); |
404 |
} else { |
405 |
fprintf(outfile, "%s\n", "input"); |
406 |
} |
407 |
} |
408 |
if (args_info->output_given) { |
409 |
if (args_info->output_orig) { |
410 |
fprintf(outfile, "%s=\"%s\"\n", "output", args_info->output_orig); |
411 |
} else { |
412 |
fprintf(outfile, "%s\n", "output"); |
413 |
} |
414 |
} |
415 |
if (args_info->step_given) { |
416 |
if (args_info->step_orig) { |
417 |
fprintf(outfile, "%s=\"%s\"\n", "step", args_info->step_orig); |
418 |
} else { |
419 |
fprintf(outfile, "%s\n", "step"); |
420 |
} |
421 |
} |
422 |
if (args_info->nbins_given) { |
423 |
if (args_info->nbins_orig) { |
424 |
fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig); |
425 |
} else { |
426 |
fprintf(outfile, "%s\n", "nbins"); |
427 |
} |
428 |
} |
429 |
if (args_info->nbins_x_given) { |
430 |
if (args_info->nbins_x_orig) { |
431 |
fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig); |
432 |
} else { |
433 |
fprintf(outfile, "%s\n", "nbins_x"); |
434 |
} |
435 |
} |
436 |
if (args_info->nbins_y_given) { |
437 |
if (args_info->nbins_y_orig) { |
438 |
fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig); |
439 |
} else { |
440 |
fprintf(outfile, "%s\n", "nbins_y"); |
441 |
} |
442 |
} |
443 |
if (args_info->nanglebins_given) { |
444 |
if (args_info->nanglebins_orig) { |
445 |
fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig); |
446 |
} else { |
447 |
fprintf(outfile, "%s\n", "nanglebins"); |
448 |
} |
449 |
} |
450 |
if (args_info->length_given) { |
451 |
if (args_info->length_orig) { |
452 |
fprintf(outfile, "%s=\"%s\"\n", "length", args_info->length_orig); |
453 |
} else { |
454 |
fprintf(outfile, "%s\n", "length"); |
455 |
} |
456 |
} |
457 |
if (args_info->rcut_given) { |
458 |
if (args_info->rcut_orig) { |
459 |
fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig); |
460 |
} else { |
461 |
fprintf(outfile, "%s\n", "rcut"); |
462 |
} |
463 |
} |
464 |
if (args_info->zoffset_given) { |
465 |
if (args_info->zoffset_orig) { |
466 |
fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig); |
467 |
} else { |
468 |
fprintf(outfile, "%s\n", "zoffset"); |
469 |
} |
470 |
} |
471 |
if (args_info->sele1_given) { |
472 |
if (args_info->sele1_orig) { |
473 |
fprintf(outfile, "%s=\"%s\"\n", "sele1", args_info->sele1_orig); |
474 |
} else { |
475 |
fprintf(outfile, "%s\n", "sele1"); |
476 |
} |
477 |
} |
478 |
if (args_info->sele2_given) { |
479 |
if (args_info->sele2_orig) { |
480 |
fprintf(outfile, "%s=\"%s\"\n", "sele2", args_info->sele2_orig); |
481 |
} else { |
482 |
fprintf(outfile, "%s\n", "sele2"); |
483 |
} |
484 |
} |
485 |
if (args_info->sele3_given) { |
486 |
if (args_info->sele3_orig) { |
487 |
fprintf(outfile, "%s=\"%s\"\n", "sele3", args_info->sele3_orig); |
488 |
} else { |
489 |
fprintf(outfile, "%s\n", "sele3"); |
490 |
} |
491 |
} |
492 |
if (args_info->refsele_given) { |
493 |
if (args_info->refsele_orig) { |
494 |
fprintf(outfile, "%s=\"%s\"\n", "refsele", args_info->refsele_orig); |
495 |
} else { |
496 |
fprintf(outfile, "%s\n", "refsele"); |
497 |
} |
498 |
} |
499 |
if (args_info->molname_given) { |
500 |
if (args_info->molname_orig) { |
501 |
fprintf(outfile, "%s=\"%s\"\n", "molname", args_info->molname_orig); |
502 |
} else { |
503 |
fprintf(outfile, "%s\n", "molname"); |
504 |
} |
505 |
} |
506 |
if (args_info->begin_given) { |
507 |
if (args_info->begin_orig) { |
508 |
fprintf(outfile, "%s=\"%s\"\n", "begin", args_info->begin_orig); |
509 |
} else { |
510 |
fprintf(outfile, "%s\n", "begin"); |
511 |
} |
512 |
} |
513 |
if (args_info->end_given) { |
514 |
if (args_info->end_orig) { |
515 |
fprintf(outfile, "%s=\"%s\"\n", "end", args_info->end_orig); |
516 |
} else { |
517 |
fprintf(outfile, "%s\n", "end"); |
518 |
} |
519 |
} |
520 |
if (args_info->radius_given) { |
521 |
if (args_info->radius_orig) { |
522 |
fprintf(outfile, "%s=\"%s\"\n", "radius", args_info->radius_orig); |
523 |
} else { |
524 |
fprintf(outfile, "%s\n", "radius"); |
525 |
} |
526 |
} |
527 |
if (args_info->bo_given) { |
528 |
fprintf(outfile, "%s\n", "bo"); |
529 |
} |
530 |
if (args_info->bor_given) { |
531 |
fprintf(outfile, "%s\n", "bor"); |
532 |
} |
533 |
if (args_info->bad_given) { |
534 |
fprintf(outfile, "%s\n", "bad"); |
535 |
} |
536 |
if (args_info->gofr_given) { |
537 |
fprintf(outfile, "%s\n", "gofr"); |
538 |
} |
539 |
if (args_info->r_theta_given) { |
540 |
fprintf(outfile, "%s\n", "r_theta"); |
541 |
} |
542 |
if (args_info->r_omega_given) { |
543 |
fprintf(outfile, "%s\n", "r_omega"); |
544 |
} |
545 |
if (args_info->theta_omega_given) { |
546 |
fprintf(outfile, "%s\n", "theta_omega"); |
547 |
} |
548 |
if (args_info->gxyz_given) { |
549 |
fprintf(outfile, "%s\n", "gxyz"); |
550 |
} |
551 |
if (args_info->p2_given) { |
552 |
fprintf(outfile, "%s\n", "p2"); |
553 |
} |
554 |
if (args_info->rp2_given) { |
555 |
fprintf(outfile, "%s\n", "rp2"); |
556 |
} |
557 |
if (args_info->scd_given) { |
558 |
fprintf(outfile, "%s\n", "scd"); |
559 |
} |
560 |
if (args_info->density_given) { |
561 |
fprintf(outfile, "%s\n", "density"); |
562 |
} |
563 |
if (args_info->slab_density_given) { |
564 |
fprintf(outfile, "%s\n", "slab_density"); |
565 |
} |
566 |
if (args_info->hxy_given) { |
567 |
fprintf(outfile, "%s\n", "hxy"); |
568 |
} |
569 |
if (args_info->rho_r_given) { |
570 |
fprintf(outfile, "%s\n", "rho_r"); |
571 |
} |
572 |
if (args_info->hullvol_given) { |
573 |
fprintf(outfile, "%s\n", "hullvol"); |
574 |
} |
575 |
|
576 |
fclose (outfile); |
577 |
|
578 |
i = EXIT_SUCCESS; |
579 |
return i; |
580 |
} |
581 |
|
582 |
void |
583 |
cmdline_parser_free (struct gengetopt_args_info *args_info) |
584 |
{ |
585 |
cmdline_parser_release (args_info); |
586 |
} |
587 |
|
588 |
|
589 |
/* gengetopt_strdup() */ |
590 |
/* strdup.c replacement of strdup, which is not standard */ |
591 |
char * |
592 |
gengetopt_strdup (const char *s) |
593 |
{ |
594 |
char *result = NULL; |
595 |
if (!s) |
596 |
return result; |
597 |
|
598 |
result = (char*)malloc(strlen(s) + 1); |
599 |
if (result == (char*)0) |
600 |
return (char*)0; |
601 |
strcpy(result, s); |
602 |
return result; |
603 |
} |
604 |
|
605 |
static void |
606 |
reset_group_staticProps(struct gengetopt_args_info *args_info); |
607 |
|
608 |
static void |
609 |
reset_group_staticProps(struct gengetopt_args_info *args_info) |
610 |
{ |
611 |
if (! args_info->staticProps_group_counter) |
612 |
return; |
613 |
|
614 |
args_info->bo_given = 0 ; |
615 |
args_info->bor_given = 0 ; |
616 |
args_info->bad_given = 0 ; |
617 |
args_info->gofr_given = 0 ; |
618 |
args_info->r_theta_given = 0 ; |
619 |
args_info->r_omega_given = 0 ; |
620 |
args_info->theta_omega_given = 0 ; |
621 |
args_info->gxyz_given = 0 ; |
622 |
args_info->p2_given = 0 ; |
623 |
args_info->rp2_given = 0 ; |
624 |
args_info->scd_given = 0 ; |
625 |
args_info->density_given = 0 ; |
626 |
args_info->slab_density_given = 0 ; |
627 |
args_info->hxy_given = 0 ; |
628 |
args_info->rho_r_given = 0 ; |
629 |
args_info->hullvol_given = 0 ; |
630 |
|
631 |
args_info->staticProps_group_counter = 0; |
632 |
} |
633 |
|
634 |
int |
635 |
cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
636 |
{ |
637 |
return cmdline_parser2 (argc, argv, args_info, 0, 1, 1); |
638 |
} |
639 |
|
640 |
int |
641 |
cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
642 |
{ |
643 |
int result; |
644 |
|
645 |
result = cmdline_parser_internal (argc, argv, args_info, override, initialize, check_required, NULL); |
646 |
|
647 |
if (result == EXIT_FAILURE) |
648 |
{ |
649 |
cmdline_parser_free (args_info); |
650 |
exit (EXIT_FAILURE); |
651 |
} |
652 |
|
653 |
return result; |
654 |
} |
655 |
|
656 |
int |
657 |
cmdline_parser_required (struct gengetopt_args_info *args_info, const char *prog_name) |
658 |
{ |
659 |
int result = EXIT_SUCCESS; |
660 |
|
661 |
if (cmdline_parser_required2(args_info, prog_name, NULL) > 0) |
662 |
result = EXIT_FAILURE; |
663 |
|
664 |
if (result == EXIT_FAILURE) |
665 |
{ |
666 |
cmdline_parser_free (args_info); |
667 |
exit (EXIT_FAILURE); |
668 |
} |
669 |
|
670 |
return result; |
671 |
} |
672 |
|
673 |
int |
674 |
cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error) |
675 |
{ |
676 |
int error = 0; |
677 |
|
678 |
/* checks for required options */ |
679 |
if (! args_info->input_given) |
680 |
{ |
681 |
fprintf (stderr, "%s: '--input' ('-i') option required%s\n", prog_name, (additional_error ? additional_error : "")); |
682 |
error = 1; |
683 |
} |
684 |
|
685 |
if (args_info->staticProps_group_counter == 0) |
686 |
{ |
687 |
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 : "")); |
688 |
error = 1; |
689 |
} |
690 |
|
691 |
|
692 |
/* checks for dependences among options */ |
693 |
|
694 |
return error; |
695 |
} |
696 |
|
697 |
int |
698 |
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) |
699 |
{ |
700 |
int c; /* Character of the parsed option. */ |
701 |
|
702 |
int error = 0; |
703 |
struct gengetopt_args_info local_args_info; |
704 |
|
705 |
if (initialize) |
706 |
cmdline_parser_init (args_info); |
707 |
|
708 |
cmdline_parser_init (&local_args_info); |
709 |
|
710 |
optarg = 0; |
711 |
optind = 0; |
712 |
opterr = 1; |
713 |
optopt = '?'; |
714 |
|
715 |
while (1) |
716 |
{ |
717 |
int option_index = 0; |
718 |
char *stop_char; |
719 |
|
720 |
static struct option long_options[] = { |
721 |
{ "help", 0, NULL, 'h' }, |
722 |
{ "version", 0, NULL, 'V' }, |
723 |
{ "input", 1, NULL, 'i' }, |
724 |
{ "output", 1, NULL, 'o' }, |
725 |
{ "step", 1, NULL, 'n' }, |
726 |
{ "nbins", 1, NULL, 'b' }, |
727 |
{ "nbins_x", 1, NULL, 'x' }, |
728 |
{ "nbins_y", 1, NULL, 'y' }, |
729 |
{ "nanglebins", 1, NULL, 'a' }, |
730 |
{ "length", 1, NULL, 0 }, |
731 |
{ "rcut", 1, NULL, 'c' }, |
732 |
{ "zoffset", 1, NULL, 'z' }, |
733 |
{ "sele1", 1, NULL, 0 }, |
734 |
{ "sele2", 1, NULL, 0 }, |
735 |
{ "sele3", 1, NULL, 0 }, |
736 |
{ "refsele", 1, NULL, 0 }, |
737 |
{ "molname", 1, NULL, 0 }, |
738 |
{ "begin", 1, NULL, 0 }, |
739 |
{ "end", 1, NULL, 0 }, |
740 |
{ "radius", 1, NULL, 0 }, |
741 |
{ "bo", 0, NULL, 0 }, |
742 |
{ "bor", 0, NULL, 0 }, |
743 |
{ "bad", 0, NULL, 0 }, |
744 |
{ "gofr", 0, NULL, 'g' }, |
745 |
{ "r_theta", 0, NULL, 0 }, |
746 |
{ "r_omega", 0, NULL, 0 }, |
747 |
{ "theta_omega", 0, NULL, 0 }, |
748 |
{ "gxyz", 0, NULL, 0 }, |
749 |
{ "p2", 0, NULL, 'p' }, |
750 |
{ "rp2", 0, NULL, 0 }, |
751 |
{ "scd", 0, NULL, 's' }, |
752 |
{ "density", 0, NULL, 'd' }, |
753 |
{ "slab_density", 0, NULL, 0 }, |
754 |
{ "hxy", 0, NULL, 0 }, |
755 |
{ "rho_r", 0, NULL, 0 }, |
756 |
{ "hullvol", 0, NULL, 0 }, |
757 |
{ NULL, 0, NULL, 0 } |
758 |
}; |
759 |
|
760 |
stop_char = 0; |
761 |
c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index); |
762 |
|
763 |
if (c == -1) break; /* Exit from `while (1)' loop. */ |
764 |
|
765 |
switch (c) |
766 |
{ |
767 |
case 'h': /* Print help and exit. */ |
768 |
cmdline_parser_print_help (); |
769 |
cmdline_parser_free (&local_args_info); |
770 |
exit (EXIT_SUCCESS); |
771 |
|
772 |
case 'V': /* Print version and exit. */ |
773 |
cmdline_parser_print_version (); |
774 |
cmdline_parser_free (&local_args_info); |
775 |
exit (EXIT_SUCCESS); |
776 |
|
777 |
case 'i': /* input dump file. */ |
778 |
if (local_args_info.input_given) |
779 |
{ |
780 |
fprintf (stderr, "%s: `--input' (`-i') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
781 |
goto failure; |
782 |
} |
783 |
if (args_info->input_given && ! override) |
784 |
continue; |
785 |
local_args_info.input_given = 1; |
786 |
args_info->input_given = 1; |
787 |
if (args_info->input_arg) |
788 |
free (args_info->input_arg); /* free previous string */ |
789 |
args_info->input_arg = gengetopt_strdup (optarg); |
790 |
if (args_info->input_orig) |
791 |
free (args_info->input_orig); /* free previous string */ |
792 |
args_info->input_orig = gengetopt_strdup (optarg); |
793 |
break; |
794 |
|
795 |
case 'o': /* output file name. */ |
796 |
if (local_args_info.output_given) |
797 |
{ |
798 |
fprintf (stderr, "%s: `--output' (`-o') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
799 |
goto failure; |
800 |
} |
801 |
if (args_info->output_given && ! override) |
802 |
continue; |
803 |
local_args_info.output_given = 1; |
804 |
args_info->output_given = 1; |
805 |
if (args_info->output_arg) |
806 |
free (args_info->output_arg); /* free previous string */ |
807 |
args_info->output_arg = gengetopt_strdup (optarg); |
808 |
if (args_info->output_orig) |
809 |
free (args_info->output_orig); /* free previous string */ |
810 |
args_info->output_orig = gengetopt_strdup (optarg); |
811 |
break; |
812 |
|
813 |
case 'n': /* process every n frame. */ |
814 |
if (local_args_info.step_given) |
815 |
{ |
816 |
fprintf (stderr, "%s: `--step' (`-n') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
817 |
goto failure; |
818 |
} |
819 |
if (args_info->step_given && ! override) |
820 |
continue; |
821 |
local_args_info.step_given = 1; |
822 |
args_info->step_given = 1; |
823 |
args_info->step_arg = strtol (optarg, &stop_char, 0); |
824 |
if (!(stop_char && *stop_char == '\0')) { |
825 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
826 |
goto failure; |
827 |
} |
828 |
if (args_info->step_orig) |
829 |
free (args_info->step_orig); /* free previous string */ |
830 |
args_info->step_orig = gengetopt_strdup (optarg); |
831 |
break; |
832 |
|
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; |
842 |
args_info->nbins_given = 1; |
843 |
args_info->nbins_arg = strtol (optarg, &stop_char, 0); |
844 |
if (!(stop_char && *stop_char == '\0')) { |
845 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
846 |
goto failure; |
847 |
} |
848 |
if (args_info->nbins_orig) |
849 |
free (args_info->nbins_orig); /* free previous string */ |
850 |
args_info->nbins_orig = gengetopt_strdup (optarg); |
851 |
break; |
852 |
|
853 |
case 'x': /* number of bins in x axis. */ |
854 |
if (local_args_info.nbins_x_given) |
855 |
{ |
856 |
fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
857 |
goto failure; |
858 |
} |
859 |
if (args_info->nbins_x_given && ! override) |
860 |
continue; |
861 |
local_args_info.nbins_x_given = 1; |
862 |
args_info->nbins_x_given = 1; |
863 |
args_info->nbins_x_arg = strtol (optarg, &stop_char, 0); |
864 |
if (!(stop_char && *stop_char == '\0')) { |
865 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
866 |
goto failure; |
867 |
} |
868 |
if (args_info->nbins_x_orig) |
869 |
free (args_info->nbins_x_orig); /* free previous string */ |
870 |
args_info->nbins_x_orig = gengetopt_strdup (optarg); |
871 |
break; |
872 |
|
873 |
case 'y': /* number of bins in y axis. */ |
874 |
if (local_args_info.nbins_y_given) |
875 |
{ |
876 |
fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
877 |
goto failure; |
878 |
} |
879 |
if (args_info->nbins_y_given && ! override) |
880 |
continue; |
881 |
local_args_info.nbins_y_given = 1; |
882 |
args_info->nbins_y_given = 1; |
883 |
args_info->nbins_y_arg = strtol (optarg, &stop_char, 0); |
884 |
if (!(stop_char && *stop_char == '\0')) { |
885 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
886 |
goto failure; |
887 |
} |
888 |
if (args_info->nbins_y_orig) |
889 |
free (args_info->nbins_y_orig); /* free previous string */ |
890 |
args_info->nbins_y_orig = gengetopt_strdup (optarg); |
891 |
break; |
892 |
|
893 |
case 'a': /* number of bins for cos(angle). */ |
894 |
if (local_args_info.nanglebins_given) |
895 |
{ |
896 |
fprintf (stderr, "%s: `--nanglebins' (`-a') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
897 |
goto failure; |
898 |
} |
899 |
if (args_info->nanglebins_given && ! override) |
900 |
continue; |
901 |
local_args_info.nanglebins_given = 1; |
902 |
args_info->nanglebins_given = 1; |
903 |
args_info->nanglebins_arg = strtol (optarg, &stop_char, 0); |
904 |
if (!(stop_char && *stop_char == '\0')) { |
905 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
906 |
goto failure; |
907 |
} |
908 |
if (args_info->nanglebins_orig) |
909 |
free (args_info->nanglebins_orig); /* free previous string */ |
910 |
args_info->nanglebins_orig = gengetopt_strdup (optarg); |
911 |
break; |
912 |
|
913 |
case 'c': /* cutoff radius (rcut). */ |
914 |
if (local_args_info.rcut_given) |
915 |
{ |
916 |
fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
917 |
goto failure; |
918 |
} |
919 |
if (args_info->rcut_given && ! override) |
920 |
continue; |
921 |
local_args_info.rcut_given = 1; |
922 |
args_info->rcut_given = 1; |
923 |
args_info->rcut_arg = strtod (optarg, &stop_char); |
924 |
if (!(stop_char && *stop_char == '\0')) { |
925 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
926 |
goto failure; |
927 |
} |
928 |
if (args_info->rcut_orig) |
929 |
free (args_info->rcut_orig); /* free previous string */ |
930 |
args_info->rcut_orig = gengetopt_strdup (optarg); |
931 |
break; |
932 |
|
933 |
case 'z': /* Where to set the zero for the slab_density calculation. */ |
934 |
if (local_args_info.zoffset_given) |
935 |
{ |
936 |
fprintf (stderr, "%s: `--zoffset' (`-z') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
937 |
goto failure; |
938 |
} |
939 |
if (args_info->zoffset_given && ! override) |
940 |
continue; |
941 |
local_args_info.zoffset_given = 1; |
942 |
args_info->zoffset_given = 1; |
943 |
args_info->zoffset_arg = strtod (optarg, &stop_char); |
944 |
if (!(stop_char && *stop_char == '\0')) { |
945 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
946 |
goto failure; |
947 |
} |
948 |
if (args_info->zoffset_orig) |
949 |
free (args_info->zoffset_orig); /* free previous string */ |
950 |
args_info->zoffset_orig = gengetopt_strdup (optarg); |
951 |
break; |
952 |
|
953 |
case 'g': /* g(r). */ |
954 |
if (local_args_info.gofr_given) |
955 |
{ |
956 |
fprintf (stderr, "%s: `--gofr' (`-g') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
957 |
goto failure; |
958 |
} |
959 |
if (args_info->gofr_given && ! override) |
960 |
continue; |
961 |
local_args_info.gofr_given = 1; |
962 |
args_info->gofr_given = 1; |
963 |
if (args_info->staticProps_group_counter && override) |
964 |
reset_group_staticProps (args_info); |
965 |
args_info->staticProps_group_counter += 1; |
966 |
break; |
967 |
|
968 |
case 'p': /* p2 order parameter (--sele1 and --sele2 must be specified). */ |
969 |
if (local_args_info.p2_given) |
970 |
{ |
971 |
fprintf (stderr, "%s: `--p2' (`-p') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
972 |
goto failure; |
973 |
} |
974 |
if (args_info->p2_given && ! override) |
975 |
continue; |
976 |
local_args_info.p2_given = 1; |
977 |
args_info->p2_given = 1; |
978 |
if (args_info->staticProps_group_counter && override) |
979 |
reset_group_staticProps (args_info); |
980 |
args_info->staticProps_group_counter += 1; |
981 |
break; |
982 |
|
983 |
case 's': /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified). */ |
984 |
if (local_args_info.scd_given) |
985 |
{ |
986 |
fprintf (stderr, "%s: `--scd' (`-s') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
987 |
goto failure; |
988 |
} |
989 |
if (args_info->scd_given && ! override) |
990 |
continue; |
991 |
local_args_info.scd_given = 1; |
992 |
args_info->scd_given = 1; |
993 |
if (args_info->staticProps_group_counter && override) |
994 |
reset_group_staticProps (args_info); |
995 |
args_info->staticProps_group_counter += 1; |
996 |
break; |
997 |
|
998 |
case 'd': /* density plot. */ |
999 |
if (local_args_info.density_given) |
1000 |
{ |
1001 |
fprintf (stderr, "%s: `--density' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1002 |
goto failure; |
1003 |
} |
1004 |
if (args_info->density_given && ! override) |
1005 |
continue; |
1006 |
local_args_info.density_given = 1; |
1007 |
args_info->density_given = 1; |
1008 |
if (args_info->staticProps_group_counter && override) |
1009 |
reset_group_staticProps (args_info); |
1010 |
args_info->staticProps_group_counter += 1; |
1011 |
break; |
1012 |
|
1013 |
|
1014 |
case 0: /* Long option with no short option */ |
1015 |
/* maximum length (Defaults to 1/2 smallest length of first frame). */ |
1016 |
if (strcmp (long_options[option_index].name, "length") == 0) |
1017 |
{ |
1018 |
if (local_args_info.length_given) |
1019 |
{ |
1020 |
fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1021 |
goto failure; |
1022 |
} |
1023 |
if (args_info->length_given && ! override) |
1024 |
continue; |
1025 |
local_args_info.length_given = 1; |
1026 |
args_info->length_given = 1; |
1027 |
args_info->length_arg = strtod (optarg, &stop_char); |
1028 |
if (!(stop_char && *stop_char == '\0')) { |
1029 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
1030 |
goto failure; |
1031 |
} |
1032 |
if (args_info->length_orig) |
1033 |
free (args_info->length_orig); /* free previous string */ |
1034 |
args_info->length_orig = gengetopt_strdup (optarg); |
1035 |
} |
1036 |
/* select the first stuntdouble set. */ |
1037 |
else if (strcmp (long_options[option_index].name, "sele1") == 0) |
1038 |
{ |
1039 |
if (local_args_info.sele1_given) |
1040 |
{ |
1041 |
fprintf (stderr, "%s: `--sele1' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1042 |
goto failure; |
1043 |
} |
1044 |
if (args_info->sele1_given && ! override) |
1045 |
continue; |
1046 |
local_args_info.sele1_given = 1; |
1047 |
args_info->sele1_given = 1; |
1048 |
if (args_info->sele1_arg) |
1049 |
free (args_info->sele1_arg); /* free previous string */ |
1050 |
args_info->sele1_arg = gengetopt_strdup (optarg); |
1051 |
if (args_info->sele1_orig) |
1052 |
free (args_info->sele1_orig); /* free previous string */ |
1053 |
args_info->sele1_orig = gengetopt_strdup (optarg); |
1054 |
} |
1055 |
/* select the second stuntdouble set. */ |
1056 |
else if (strcmp (long_options[option_index].name, "sele2") == 0) |
1057 |
{ |
1058 |
if (local_args_info.sele2_given) |
1059 |
{ |
1060 |
fprintf (stderr, "%s: `--sele2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1061 |
goto failure; |
1062 |
} |
1063 |
if (args_info->sele2_given && ! override) |
1064 |
continue; |
1065 |
local_args_info.sele2_given = 1; |
1066 |
args_info->sele2_given = 1; |
1067 |
if (args_info->sele2_arg) |
1068 |
free (args_info->sele2_arg); /* free previous string */ |
1069 |
args_info->sele2_arg = gengetopt_strdup (optarg); |
1070 |
if (args_info->sele2_orig) |
1071 |
free (args_info->sele2_orig); /* free previous string */ |
1072 |
args_info->sele2_orig = gengetopt_strdup (optarg); |
1073 |
} |
1074 |
/* select the third stuntdouble set. */ |
1075 |
else if (strcmp (long_options[option_index].name, "sele3") == 0) |
1076 |
{ |
1077 |
if (local_args_info.sele3_given) |
1078 |
{ |
1079 |
fprintf (stderr, "%s: `--sele3' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1080 |
goto failure; |
1081 |
} |
1082 |
if (args_info->sele3_given && ! override) |
1083 |
continue; |
1084 |
local_args_info.sele3_given = 1; |
1085 |
args_info->sele3_given = 1; |
1086 |
if (args_info->sele3_arg) |
1087 |
free (args_info->sele3_arg); /* free previous string */ |
1088 |
args_info->sele3_arg = gengetopt_strdup (optarg); |
1089 |
if (args_info->sele3_orig) |
1090 |
free (args_info->sele3_orig); /* free previous string */ |
1091 |
args_info->sele3_orig = gengetopt_strdup (optarg); |
1092 |
} |
1093 |
/* select reference (use and only use with --gxyz). */ |
1094 |
else if (strcmp (long_options[option_index].name, "refsele") == 0) |
1095 |
{ |
1096 |
if (local_args_info.refsele_given) |
1097 |
{ |
1098 |
fprintf (stderr, "%s: `--refsele' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1099 |
goto failure; |
1100 |
} |
1101 |
if (args_info->refsele_given && ! override) |
1102 |
continue; |
1103 |
local_args_info.refsele_given = 1; |
1104 |
args_info->refsele_given = 1; |
1105 |
if (args_info->refsele_arg) |
1106 |
free (args_info->refsele_arg); /* free previous string */ |
1107 |
args_info->refsele_arg = gengetopt_strdup (optarg); |
1108 |
if (args_info->refsele_orig) |
1109 |
free (args_info->refsele_orig); /* free previous string */ |
1110 |
args_info->refsele_orig = gengetopt_strdup (optarg); |
1111 |
} |
1112 |
/* molecule name. */ |
1113 |
else if (strcmp (long_options[option_index].name, "molname") == 0) |
1114 |
{ |
1115 |
if (local_args_info.molname_given) |
1116 |
{ |
1117 |
fprintf (stderr, "%s: `--molname' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1118 |
goto failure; |
1119 |
} |
1120 |
if (args_info->molname_given && ! override) |
1121 |
continue; |
1122 |
local_args_info.molname_given = 1; |
1123 |
args_info->molname_given = 1; |
1124 |
if (args_info->molname_arg) |
1125 |
free (args_info->molname_arg); /* free previous string */ |
1126 |
args_info->molname_arg = gengetopt_strdup (optarg); |
1127 |
if (args_info->molname_orig) |
1128 |
free (args_info->molname_orig); /* free previous string */ |
1129 |
args_info->molname_orig = gengetopt_strdup (optarg); |
1130 |
} |
1131 |
/* begin internal index. */ |
1132 |
else if (strcmp (long_options[option_index].name, "begin") == 0) |
1133 |
{ |
1134 |
if (local_args_info.begin_given) |
1135 |
{ |
1136 |
fprintf (stderr, "%s: `--begin' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1137 |
goto failure; |
1138 |
} |
1139 |
if (args_info->begin_given && ! override) |
1140 |
continue; |
1141 |
local_args_info.begin_given = 1; |
1142 |
args_info->begin_given = 1; |
1143 |
args_info->begin_arg = strtol (optarg, &stop_char, 0); |
1144 |
if (!(stop_char && *stop_char == '\0')) { |
1145 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
1146 |
goto failure; |
1147 |
} |
1148 |
if (args_info->begin_orig) |
1149 |
free (args_info->begin_orig); /* free previous string */ |
1150 |
args_info->begin_orig = gengetopt_strdup (optarg); |
1151 |
} |
1152 |
/* end internal index. */ |
1153 |
else if (strcmp (long_options[option_index].name, "end") == 0) |
1154 |
{ |
1155 |
if (local_args_info.end_given) |
1156 |
{ |
1157 |
fprintf (stderr, "%s: `--end' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1158 |
goto failure; |
1159 |
} |
1160 |
if (args_info->end_given && ! override) |
1161 |
continue; |
1162 |
local_args_info.end_given = 1; |
1163 |
args_info->end_given = 1; |
1164 |
args_info->end_arg = strtol (optarg, &stop_char, 0); |
1165 |
if (!(stop_char && *stop_char == '\0')) { |
1166 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
1167 |
goto failure; |
1168 |
} |
1169 |
if (args_info->end_orig) |
1170 |
free (args_info->end_orig); /* free previous string */ |
1171 |
args_info->end_orig = gengetopt_strdup (optarg); |
1172 |
} |
1173 |
/* nanoparticle radius. */ |
1174 |
else if (strcmp (long_options[option_index].name, "radius") == 0) |
1175 |
{ |
1176 |
if (local_args_info.radius_given) |
1177 |
{ |
1178 |
fprintf (stderr, "%s: `--radius' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1179 |
goto failure; |
1180 |
} |
1181 |
if (args_info->radius_given && ! override) |
1182 |
continue; |
1183 |
local_args_info.radius_given = 1; |
1184 |
args_info->radius_given = 1; |
1185 |
args_info->radius_arg = strtod (optarg, &stop_char); |
1186 |
if (!(stop_char && *stop_char == '\0')) { |
1187 |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
1188 |
goto failure; |
1189 |
} |
1190 |
if (args_info->radius_orig) |
1191 |
free (args_info->radius_orig); /* free previous string */ |
1192 |
args_info->radius_orig = gengetopt_strdup (optarg); |
1193 |
} |
1194 |
/* bond order parameter (--rcut must be specified). */ |
1195 |
else if (strcmp (long_options[option_index].name, "bo") == 0) |
1196 |
{ |
1197 |
if (local_args_info.bo_given) |
1198 |
{ |
1199 |
fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1200 |
goto failure; |
1201 |
} |
1202 |
if (args_info->bo_given && ! override) |
1203 |
continue; |
1204 |
local_args_info.bo_given = 1; |
1205 |
args_info->bo_given = 1; |
1206 |
if (args_info->staticProps_group_counter && override) |
1207 |
reset_group_staticProps (args_info); |
1208 |
args_info->staticProps_group_counter += 1; |
1209 |
break; |
1210 |
} |
1211 |
/* bond order parameter as a function of radius (--rcut must be specified). */ |
1212 |
else if (strcmp (long_options[option_index].name, "bor") == 0) |
1213 |
{ |
1214 |
if (local_args_info.bor_given) |
1215 |
{ |
1216 |
fprintf (stderr, "%s: `--bor' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1217 |
goto failure; |
1218 |
} |
1219 |
if (args_info->bor_given && ! override) |
1220 |
continue; |
1221 |
local_args_info.bor_given = 1; |
1222 |
args_info->bor_given = 1; |
1223 |
if (args_info->staticProps_group_counter && override) |
1224 |
reset_group_staticProps (args_info); |
1225 |
args_info->staticProps_group_counter += 1; |
1226 |
break; |
1227 |
} |
1228 |
/* N(theta) bond angle density within (--rcut must be specified). */ |
1229 |
else if (strcmp (long_options[option_index].name, "bad") == 0) |
1230 |
{ |
1231 |
if (local_args_info.bad_given) |
1232 |
{ |
1233 |
fprintf (stderr, "%s: `--bad' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1234 |
goto failure; |
1235 |
} |
1236 |
if (args_info->bad_given && ! override) |
1237 |
continue; |
1238 |
local_args_info.bad_given = 1; |
1239 |
args_info->bad_given = 1; |
1240 |
if (args_info->staticProps_group_counter && override) |
1241 |
reset_group_staticProps (args_info); |
1242 |
args_info->staticProps_group_counter += 1; |
1243 |
break; |
1244 |
} |
1245 |
/* g(r, cos(theta)). */ |
1246 |
else if (strcmp (long_options[option_index].name, "r_theta") == 0) |
1247 |
{ |
1248 |
if (local_args_info.r_theta_given) |
1249 |
{ |
1250 |
fprintf (stderr, "%s: `--r_theta' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1251 |
goto failure; |
1252 |
} |
1253 |
if (args_info->r_theta_given && ! override) |
1254 |
continue; |
1255 |
local_args_info.r_theta_given = 1; |
1256 |
args_info->r_theta_given = 1; |
1257 |
if (args_info->staticProps_group_counter && override) |
1258 |
reset_group_staticProps (args_info); |
1259 |
args_info->staticProps_group_counter += 1; |
1260 |
break; |
1261 |
} |
1262 |
/* g(r, cos(omega)). */ |
1263 |
else if (strcmp (long_options[option_index].name, "r_omega") == 0) |
1264 |
{ |
1265 |
if (local_args_info.r_omega_given) |
1266 |
{ |
1267 |
fprintf (stderr, "%s: `--r_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1268 |
goto failure; |
1269 |
} |
1270 |
if (args_info->r_omega_given && ! override) |
1271 |
continue; |
1272 |
local_args_info.r_omega_given = 1; |
1273 |
args_info->r_omega_given = 1; |
1274 |
if (args_info->staticProps_group_counter && override) |
1275 |
reset_group_staticProps (args_info); |
1276 |
args_info->staticProps_group_counter += 1; |
1277 |
break; |
1278 |
} |
1279 |
/* g(cos(theta), cos(omega)). */ |
1280 |
else if (strcmp (long_options[option_index].name, "theta_omega") == 0) |
1281 |
{ |
1282 |
if (local_args_info.theta_omega_given) |
1283 |
{ |
1284 |
fprintf (stderr, "%s: `--theta_omega' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1285 |
goto failure; |
1286 |
} |
1287 |
if (args_info->theta_omega_given && ! override) |
1288 |
continue; |
1289 |
local_args_info.theta_omega_given = 1; |
1290 |
args_info->theta_omega_given = 1; |
1291 |
if (args_info->staticProps_group_counter && override) |
1292 |
reset_group_staticProps (args_info); |
1293 |
args_info->staticProps_group_counter += 1; |
1294 |
break; |
1295 |
} |
1296 |
/* g(x, y, z). */ |
1297 |
else if (strcmp (long_options[option_index].name, "gxyz") == 0) |
1298 |
{ |
1299 |
if (local_args_info.gxyz_given) |
1300 |
{ |
1301 |
fprintf (stderr, "%s: `--gxyz' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1302 |
goto failure; |
1303 |
} |
1304 |
if (args_info->gxyz_given && ! override) |
1305 |
continue; |
1306 |
local_args_info.gxyz_given = 1; |
1307 |
args_info->gxyz_given = 1; |
1308 |
if (args_info->staticProps_group_counter && override) |
1309 |
reset_group_staticProps (args_info); |
1310 |
args_info->staticProps_group_counter += 1; |
1311 |
break; |
1312 |
} |
1313 |
/* rp2 order parameter (--sele1 and --sele2 must be specified). */ |
1314 |
else if (strcmp (long_options[option_index].name, "rp2") == 0) |
1315 |
{ |
1316 |
if (local_args_info.rp2_given) |
1317 |
{ |
1318 |
fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1319 |
goto failure; |
1320 |
} |
1321 |
if (args_info->rp2_given && ! override) |
1322 |
continue; |
1323 |
local_args_info.rp2_given = 1; |
1324 |
args_info->rp2_given = 1; |
1325 |
if (args_info->staticProps_group_counter && override) |
1326 |
reset_group_staticProps (args_info); |
1327 |
args_info->staticProps_group_counter += 1; |
1328 |
break; |
1329 |
} |
1330 |
/* slab density. */ |
1331 |
else if (strcmp (long_options[option_index].name, "slab_density") == 0) |
1332 |
{ |
1333 |
if (local_args_info.slab_density_given) |
1334 |
{ |
1335 |
fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1336 |
goto failure; |
1337 |
} |
1338 |
if (args_info->slab_density_given && ! override) |
1339 |
continue; |
1340 |
local_args_info.slab_density_given = 1; |
1341 |
args_info->slab_density_given = 1; |
1342 |
if (args_info->staticProps_group_counter && override) |
1343 |
reset_group_staticProps (args_info); |
1344 |
args_info->staticProps_group_counter += 1; |
1345 |
break; |
1346 |
} |
1347 |
/* hxy. */ |
1348 |
else if (strcmp (long_options[option_index].name, "hxy") == 0) |
1349 |
{ |
1350 |
if (local_args_info.hxy_given) |
1351 |
{ |
1352 |
fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1353 |
goto failure; |
1354 |
} |
1355 |
if (args_info->hxy_given && ! override) |
1356 |
continue; |
1357 |
local_args_info.hxy_given = 1; |
1358 |
args_info->hxy_given = 1; |
1359 |
if (args_info->staticProps_group_counter && override) |
1360 |
reset_group_staticProps (args_info); |
1361 |
args_info->staticProps_group_counter += 1; |
1362 |
break; |
1363 |
} |
1364 |
/* rho of R. */ |
1365 |
else if (strcmp (long_options[option_index].name, "rho_r") == 0) |
1366 |
{ |
1367 |
if (local_args_info.rho_r_given) |
1368 |
{ |
1369 |
fprintf (stderr, "%s: `--rho_r' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1370 |
goto failure; |
1371 |
} |
1372 |
if (args_info->rho_r_given && ! override) |
1373 |
continue; |
1374 |
local_args_info.rho_r_given = 1; |
1375 |
args_info->rho_r_given = 1; |
1376 |
if (args_info->staticProps_group_counter && override) |
1377 |
reset_group_staticProps (args_info); |
1378 |
args_info->staticProps_group_counter += 1; |
1379 |
break; |
1380 |
} |
1381 |
/* hull volume of nanoparticle. */ |
1382 |
else if (strcmp (long_options[option_index].name, "hullvol") == 0) |
1383 |
{ |
1384 |
if (local_args_info.hullvol_given) |
1385 |
{ |
1386 |
fprintf (stderr, "%s: `--hullvol' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1387 |
goto failure; |
1388 |
} |
1389 |
if (args_info->hullvol_given && ! override) |
1390 |
continue; |
1391 |
local_args_info.hullvol_given = 1; |
1392 |
args_info->hullvol_given = 1; |
1393 |
if (args_info->staticProps_group_counter && override) |
1394 |
reset_group_staticProps (args_info); |
1395 |
args_info->staticProps_group_counter += 1; |
1396 |
break; |
1397 |
} |
1398 |
|
1399 |
break; |
1400 |
case '?': /* Invalid option. */ |
1401 |
/* `getopt_long' already printed an error message. */ |
1402 |
goto failure; |
1403 |
|
1404 |
default: /* bug: option not considered. */ |
1405 |
fprintf (stderr, "%s: option unknown: %c%s\n", CMDLINE_PARSER_PACKAGE, c, (additional_error ? additional_error : "")); |
1406 |
abort (); |
1407 |
} /* switch */ |
1408 |
} /* while */ |
1409 |
|
1410 |
if (args_info->staticProps_group_counter > 1) |
1411 |
{ |
1412 |
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 : "")); |
1413 |
error = 1; |
1414 |
} |
1415 |
|
1416 |
|
1417 |
|
1418 |
if (check_required) |
1419 |
{ |
1420 |
error += cmdline_parser_required2 (args_info, argv[0], additional_error); |
1421 |
} |
1422 |
|
1423 |
cmdline_parser_release (&local_args_info); |
1424 |
|
1425 |
if ( error ) |
1426 |
return (EXIT_FAILURE); |
1427 |
|
1428 |
if (optind < argc) |
1429 |
{ |
1430 |
int i = 0 ; |
1431 |
int found_prog_name = 0; |
1432 |
/* whether program name, i.e., argv[0], is in the remaining args |
1433 |
(this may happen with some implementations of getopt, |
1434 |
but surely not with the one included by gengetopt) */ |
1435 |
|
1436 |
i = optind; |
1437 |
while (i < argc) |
1438 |
if (argv[i++] == argv[0]) { |
1439 |
found_prog_name = 1; |
1440 |
break; |
1441 |
} |
1442 |
i = 0; |
1443 |
|
1444 |
args_info->inputs_num = argc - optind - found_prog_name; |
1445 |
args_info->inputs = |
1446 |
(char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ; |
1447 |
while (optind < argc) |
1448 |
if (argv[optind++] != argv[0]) |
1449 |
args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ; |
1450 |
} |
1451 |
|
1452 |
return 0; |
1453 |
|
1454 |
failure: |
1455 |
|
1456 |
cmdline_parser_release (&local_args_info); |
1457 |
return (EXIT_FAILURE); |
1458 |
} |