1 |
|
/* |
2 |
< |
File autogenerated by gengetopt version 2.22 |
2 |
> |
File autogenerated by gengetopt version 2.22.4 |
3 |
|
generated with the following command: |
4 |
< |
gengetopt -F StaticPropsCmd |
4 |
> |
gengetopt --file-name=StaticPropsCmd --unamed-opts |
5 |
|
|
6 |
|
The developers of gengetopt consider the fixed text that goes in all |
7 |
|
gengetopt output files to be in the public domain: |
17 |
|
#include <stdlib.h> |
18 |
|
#include <string.h> |
19 |
|
|
20 |
< |
#include "getopt.h" |
20 |
> |
#ifndef FIX_UNUSED |
21 |
> |
#define FIX_UNUSED(X) (void) (X) /* avoid warnings for unused params */ |
22 |
> |
#endif |
23 |
|
|
24 |
+ |
#ifdef WIN32 |
25 |
+ |
#include "utils/wingetopt.h" |
26 |
+ |
#else |
27 |
+ |
#include <getopt.h> |
28 |
+ |
#endif |
29 |
+ |
|
30 |
|
#include "StaticPropsCmd.h" |
31 |
|
|
32 |
|
const char *gengetopt_args_info_purpose = ""; |
33 |
|
|
34 |
< |
const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]..."; |
34 |
> |
const char *gengetopt_args_info_usage = "Usage: StaticProps [OPTIONS]... [FILES]..."; |
35 |
|
|
36 |
|
const char *gengetopt_args_info_description = ""; |
37 |
|
|
44 |
|
" -b, --nbins=INT number of bins (general purpose) \n (default=`100')", |
45 |
|
" -x, --nbins_x=INT number of bins in x axis (default=`100')", |
46 |
|
" -y, --nbins_y=INT number of bins in y axis (default=`100')", |
47 |
+ |
" --nbins_z=INT number of bins in z axis (default=`100')", |
48 |
|
" -a, --nanglebins=INT number of bins for cos(angle) (default=`50')", |
40 |
– |
" --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", |
49 |
|
" -c, --rcut=DOUBLE cutoff radius (rcut)", |
50 |
+ |
" --dz=DOUBLE slab width (dz)", |
51 |
+ |
" --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", |
52 |
+ |
" --zlength=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)", |
53 |
|
" -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')", |
54 |
|
" --sele1=selection script select the first stuntdouble set", |
55 |
|
" --sele2=selection script select the second stuntdouble set", |
56 |
|
" --sele3=selection script select the third stuntdouble set", |
57 |
|
" --refsele=selection script\n select reference (use and only use with --gxyz)", |
58 |
|
" --comsele=selection script\n select stunt doubles for center-of-mass \n reference point", |
59 |
+ |
" --seleoffset=INT global index offset for a second object (used \n to define a vector between sites in molecule)", |
60 |
+ |
" --seleoffset2=INT global index offset for a third object (used to \n define a vector between sites in molecule)", |
61 |
|
" --molname=STRING molecule name", |
62 |
|
" --begin=INT begin internal index", |
63 |
|
" --end=INT end internal index", |
66 |
|
" --bo bond order parameter (--rcut must be specified)", |
67 |
|
" --bor bond order parameter as a function of radius \n (--rcut must be specified)", |
68 |
|
" --bad N(theta) bond angle density within (--rcut must \n be specified)", |
69 |
+ |
" --count count of molecules matching selection criteria \n (and associated statistics)", |
70 |
|
" -g, --gofr g(r)", |
71 |
|
" --gofz g(z)", |
72 |
|
" --r_theta g(r, cos(theta))", |
73 |
|
" --r_omega g(r, cos(omega))", |
74 |
+ |
" --r_z g(r, z)", |
75 |
|
" --theta_omega g(cos(theta), cos(omega))", |
76 |
|
" --gxyz g(x, y, z)", |
77 |
< |
" -p, --p2 p2 order parameter (--sele1 and --sele2 must be \n specified)", |
77 |
> |
" --twodgofr 2D g(r) (Slab width --dz must be specified)", |
78 |
> |
" -p, --p2 p2 order parameter (--sele1 must be specified, \n --sele2 is optional)", |
79 |
|
" --rp2 rp2 order parameter (--sele1 and --sele2 must \n be specified)", |
80 |
|
" -s, --scd scd order parameter (either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)", |
81 |
|
" -d, --density density plot", |
82 |
|
" --slab_density slab density", |
83 |
+ |
" --p_angle p(cos(theta)) (--sele1 must be specified, \n --sele2 is optional)", |
84 |
|
" --hxy hxy", |
85 |
|
" --rho_r rho of R", |
86 |
+ |
" --angle_r angle of R", |
87 |
|
" --hullvol hull volume of nanoparticle", |
88 |
+ |
" --rodlength length of nanorod", |
89 |
+ |
" -Q, --tet_param tetrahedrality order parameter (Qk)", |
90 |
+ |
" --tet_param_z spatially-resolved tetrahedrality order \n parameter Qk(z)", |
91 |
+ |
" --rnemdz slab-resolved RNEMD statistics (temperature, \n density, velocity)", |
92 |
+ |
" --rnemdr shell-resolved RNEMD statistics (temperature, \n density, angular velocity)", |
93 |
+ |
" --rnemdrt shell and angle-resolved RNEMD statistics \n (temperature, density, angular velocity)", |
94 |
|
0 |
95 |
|
}; |
96 |
|
|
106 |
|
void clear_args (struct gengetopt_args_info *args_info); |
107 |
|
|
108 |
|
static int |
109 |
< |
cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
109 |
> |
cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info, |
110 |
|
struct cmdline_parser_params *params, const char *additional_error); |
111 |
|
|
112 |
|
static int |
126 |
|
args_info->nbins_given = 0 ; |
127 |
|
args_info->nbins_x_given = 0 ; |
128 |
|
args_info->nbins_y_given = 0 ; |
129 |
+ |
args_info->nbins_z_given = 0 ; |
130 |
|
args_info->nanglebins_given = 0 ; |
106 |
– |
args_info->length_given = 0 ; |
131 |
|
args_info->rcut_given = 0 ; |
132 |
+ |
args_info->dz_given = 0 ; |
133 |
+ |
args_info->length_given = 0 ; |
134 |
+ |
args_info->zlength_given = 0 ; |
135 |
|
args_info->zoffset_given = 0 ; |
136 |
|
args_info->sele1_given = 0 ; |
137 |
|
args_info->sele2_given = 0 ; |
138 |
|
args_info->sele3_given = 0 ; |
139 |
|
args_info->refsele_given = 0 ; |
140 |
|
args_info->comsele_given = 0 ; |
141 |
+ |
args_info->seleoffset_given = 0 ; |
142 |
+ |
args_info->seleoffset2_given = 0 ; |
143 |
|
args_info->molname_given = 0 ; |
144 |
|
args_info->begin_given = 0 ; |
145 |
|
args_info->end_given = 0 ; |
147 |
|
args_info->bo_given = 0 ; |
148 |
|
args_info->bor_given = 0 ; |
149 |
|
args_info->bad_given = 0 ; |
150 |
+ |
args_info->count_given = 0 ; |
151 |
|
args_info->gofr_given = 0 ; |
152 |
|
args_info->gofz_given = 0 ; |
153 |
|
args_info->r_theta_given = 0 ; |
154 |
|
args_info->r_omega_given = 0 ; |
155 |
+ |
args_info->r_z_given = 0 ; |
156 |
|
args_info->theta_omega_given = 0 ; |
157 |
|
args_info->gxyz_given = 0 ; |
158 |
+ |
args_info->twodgofr_given = 0 ; |
159 |
|
args_info->p2_given = 0 ; |
160 |
|
args_info->rp2_given = 0 ; |
161 |
|
args_info->scd_given = 0 ; |
162 |
|
args_info->density_given = 0 ; |
163 |
|
args_info->slab_density_given = 0 ; |
164 |
+ |
args_info->p_angle_given = 0 ; |
165 |
|
args_info->hxy_given = 0 ; |
166 |
|
args_info->rho_r_given = 0 ; |
167 |
+ |
args_info->angle_r_given = 0 ; |
168 |
|
args_info->hullvol_given = 0 ; |
169 |
+ |
args_info->rodlength_given = 0 ; |
170 |
+ |
args_info->tet_param_given = 0 ; |
171 |
+ |
args_info->tet_param_z_given = 0 ; |
172 |
+ |
args_info->rnemdz_given = 0 ; |
173 |
+ |
args_info->rnemdr_given = 0 ; |
174 |
+ |
args_info->rnemdrt_given = 0 ; |
175 |
|
args_info->staticProps_group_counter = 0 ; |
176 |
|
} |
177 |
|
|
178 |
|
static |
179 |
|
void clear_args (struct gengetopt_args_info *args_info) |
180 |
|
{ |
181 |
+ |
FIX_UNUSED (args_info); |
182 |
|
args_info->input_arg = NULL; |
183 |
|
args_info->input_orig = NULL; |
184 |
|
args_info->output_arg = NULL; |
191 |
|
args_info->nbins_x_orig = NULL; |
192 |
|
args_info->nbins_y_arg = 100; |
193 |
|
args_info->nbins_y_orig = NULL; |
194 |
+ |
args_info->nbins_z_arg = 100; |
195 |
+ |
args_info->nbins_z_orig = NULL; |
196 |
|
args_info->nanglebins_arg = 50; |
197 |
|
args_info->nanglebins_orig = NULL; |
155 |
– |
args_info->length_orig = NULL; |
198 |
|
args_info->rcut_orig = NULL; |
199 |
+ |
args_info->dz_orig = NULL; |
200 |
+ |
args_info->length_orig = NULL; |
201 |
+ |
args_info->zlength_orig = NULL; |
202 |
|
args_info->zoffset_arg = 0; |
203 |
|
args_info->zoffset_orig = NULL; |
204 |
|
args_info->sele1_arg = NULL; |
211 |
|
args_info->refsele_orig = NULL; |
212 |
|
args_info->comsele_arg = NULL; |
213 |
|
args_info->comsele_orig = NULL; |
214 |
+ |
args_info->seleoffset_orig = NULL; |
215 |
+ |
args_info->seleoffset2_orig = NULL; |
216 |
|
args_info->molname_arg = NULL; |
217 |
|
args_info->molname_orig = NULL; |
218 |
|
args_info->begin_orig = NULL; |
234 |
|
args_info->nbins_help = gengetopt_args_info_help[5] ; |
235 |
|
args_info->nbins_x_help = gengetopt_args_info_help[6] ; |
236 |
|
args_info->nbins_y_help = gengetopt_args_info_help[7] ; |
237 |
< |
args_info->nanglebins_help = gengetopt_args_info_help[8] ; |
238 |
< |
args_info->length_help = gengetopt_args_info_help[9] ; |
237 |
> |
args_info->nbins_z_help = gengetopt_args_info_help[8] ; |
238 |
> |
args_info->nanglebins_help = gengetopt_args_info_help[9] ; |
239 |
|
args_info->rcut_help = gengetopt_args_info_help[10] ; |
240 |
< |
args_info->zoffset_help = gengetopt_args_info_help[11] ; |
241 |
< |
args_info->sele1_help = gengetopt_args_info_help[12] ; |
242 |
< |
args_info->sele2_help = gengetopt_args_info_help[13] ; |
243 |
< |
args_info->sele3_help = gengetopt_args_info_help[14] ; |
244 |
< |
args_info->refsele_help = gengetopt_args_info_help[15] ; |
245 |
< |
args_info->comsele_help = gengetopt_args_info_help[16] ; |
246 |
< |
args_info->molname_help = gengetopt_args_info_help[17] ; |
247 |
< |
args_info->begin_help = gengetopt_args_info_help[18] ; |
248 |
< |
args_info->end_help = gengetopt_args_info_help[19] ; |
249 |
< |
args_info->radius_help = gengetopt_args_info_help[20] ; |
250 |
< |
args_info->bo_help = gengetopt_args_info_help[22] ; |
251 |
< |
args_info->bor_help = gengetopt_args_info_help[23] ; |
252 |
< |
args_info->bad_help = gengetopt_args_info_help[24] ; |
253 |
< |
args_info->gofr_help = gengetopt_args_info_help[25] ; |
254 |
< |
args_info->gofz_help = gengetopt_args_info_help[26] ; |
255 |
< |
args_info->r_theta_help = gengetopt_args_info_help[27] ; |
256 |
< |
args_info->r_omega_help = gengetopt_args_info_help[28] ; |
257 |
< |
args_info->theta_omega_help = gengetopt_args_info_help[29] ; |
258 |
< |
args_info->gxyz_help = gengetopt_args_info_help[30] ; |
259 |
< |
args_info->p2_help = gengetopt_args_info_help[31] ; |
260 |
< |
args_info->rp2_help = gengetopt_args_info_help[32] ; |
261 |
< |
args_info->scd_help = gengetopt_args_info_help[33] ; |
262 |
< |
args_info->density_help = gengetopt_args_info_help[34] ; |
263 |
< |
args_info->slab_density_help = gengetopt_args_info_help[35] ; |
264 |
< |
args_info->hxy_help = gengetopt_args_info_help[36] ; |
265 |
< |
args_info->rho_r_help = gengetopt_args_info_help[37] ; |
266 |
< |
args_info->hullvol_help = gengetopt_args_info_help[38] ; |
240 |
> |
args_info->dz_help = gengetopt_args_info_help[11] ; |
241 |
> |
args_info->length_help = gengetopt_args_info_help[12] ; |
242 |
> |
args_info->zlength_help = gengetopt_args_info_help[13] ; |
243 |
> |
args_info->zoffset_help = gengetopt_args_info_help[14] ; |
244 |
> |
args_info->sele1_help = gengetopt_args_info_help[15] ; |
245 |
> |
args_info->sele2_help = gengetopt_args_info_help[16] ; |
246 |
> |
args_info->sele3_help = gengetopt_args_info_help[17] ; |
247 |
> |
args_info->refsele_help = gengetopt_args_info_help[18] ; |
248 |
> |
args_info->comsele_help = gengetopt_args_info_help[19] ; |
249 |
> |
args_info->seleoffset_help = gengetopt_args_info_help[20] ; |
250 |
> |
args_info->seleoffset2_help = gengetopt_args_info_help[21] ; |
251 |
> |
args_info->molname_help = gengetopt_args_info_help[22] ; |
252 |
> |
args_info->begin_help = gengetopt_args_info_help[23] ; |
253 |
> |
args_info->end_help = gengetopt_args_info_help[24] ; |
254 |
> |
args_info->radius_help = gengetopt_args_info_help[25] ; |
255 |
> |
args_info->bo_help = gengetopt_args_info_help[27] ; |
256 |
> |
args_info->bor_help = gengetopt_args_info_help[28] ; |
257 |
> |
args_info->bad_help = gengetopt_args_info_help[29] ; |
258 |
> |
args_info->count_help = gengetopt_args_info_help[30] ; |
259 |
> |
args_info->gofr_help = gengetopt_args_info_help[31] ; |
260 |
> |
args_info->gofz_help = gengetopt_args_info_help[32] ; |
261 |
> |
args_info->r_theta_help = gengetopt_args_info_help[33] ; |
262 |
> |
args_info->r_omega_help = gengetopt_args_info_help[34] ; |
263 |
> |
args_info->r_z_help = gengetopt_args_info_help[35] ; |
264 |
> |
args_info->theta_omega_help = gengetopt_args_info_help[36] ; |
265 |
> |
args_info->gxyz_help = gengetopt_args_info_help[37] ; |
266 |
> |
args_info->twodgofr_help = gengetopt_args_info_help[38] ; |
267 |
> |
args_info->p2_help = gengetopt_args_info_help[39] ; |
268 |
> |
args_info->rp2_help = gengetopt_args_info_help[40] ; |
269 |
> |
args_info->scd_help = gengetopt_args_info_help[41] ; |
270 |
> |
args_info->density_help = gengetopt_args_info_help[42] ; |
271 |
> |
args_info->slab_density_help = gengetopt_args_info_help[43] ; |
272 |
> |
args_info->p_angle_help = gengetopt_args_info_help[44] ; |
273 |
> |
args_info->hxy_help = gengetopt_args_info_help[45] ; |
274 |
> |
args_info->rho_r_help = gengetopt_args_info_help[46] ; |
275 |
> |
args_info->angle_r_help = gengetopt_args_info_help[47] ; |
276 |
> |
args_info->hullvol_help = gengetopt_args_info_help[48] ; |
277 |
> |
args_info->rodlength_help = gengetopt_args_info_help[49] ; |
278 |
> |
args_info->tet_param_help = gengetopt_args_info_help[50] ; |
279 |
> |
args_info->tet_param_z_help = gengetopt_args_info_help[51] ; |
280 |
> |
args_info->rnemdz_help = gengetopt_args_info_help[52] ; |
281 |
> |
args_info->rnemdr_help = gengetopt_args_info_help[53] ; |
282 |
> |
args_info->rnemdrt_help = gengetopt_args_info_help[54] ; |
283 |
|
|
284 |
|
} |
285 |
|
|
286 |
|
void |
287 |
|
cmdline_parser_print_version (void) |
288 |
|
{ |
289 |
< |
printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION); |
289 |
> |
printf ("%s %s\n", |
290 |
> |
(strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE), |
291 |
> |
CMDLINE_PARSER_VERSION); |
292 |
|
} |
293 |
|
|
294 |
|
static void print_help_common(void) { |
303 |
|
printf("\n"); |
304 |
|
|
305 |
|
if (strlen(gengetopt_args_info_description) > 0) |
306 |
< |
printf("%s\n", gengetopt_args_info_description); |
306 |
> |
printf("%s\n\n", gengetopt_args_info_description); |
307 |
|
} |
308 |
|
|
309 |
|
void |
321 |
|
clear_given (args_info); |
322 |
|
clear_args (args_info); |
323 |
|
init_args_info (args_info); |
324 |
+ |
|
325 |
+ |
args_info->inputs = 0; |
326 |
+ |
args_info->inputs_num = 0; |
327 |
|
} |
328 |
|
|
329 |
|
void |
362 |
|
static void |
363 |
|
cmdline_parser_release (struct gengetopt_args_info *args_info) |
364 |
|
{ |
365 |
< |
|
365 |
> |
unsigned int i; |
366 |
|
free_string_field (&(args_info->input_arg)); |
367 |
|
free_string_field (&(args_info->input_orig)); |
368 |
|
free_string_field (&(args_info->output_arg)); |
371 |
|
free_string_field (&(args_info->nbins_orig)); |
372 |
|
free_string_field (&(args_info->nbins_x_orig)); |
373 |
|
free_string_field (&(args_info->nbins_y_orig)); |
374 |
+ |
free_string_field (&(args_info->nbins_z_orig)); |
375 |
|
free_string_field (&(args_info->nanglebins_orig)); |
307 |
– |
free_string_field (&(args_info->length_orig)); |
376 |
|
free_string_field (&(args_info->rcut_orig)); |
377 |
+ |
free_string_field (&(args_info->dz_orig)); |
378 |
+ |
free_string_field (&(args_info->length_orig)); |
379 |
+ |
free_string_field (&(args_info->zlength_orig)); |
380 |
|
free_string_field (&(args_info->zoffset_orig)); |
381 |
|
free_string_field (&(args_info->sele1_arg)); |
382 |
|
free_string_field (&(args_info->sele1_orig)); |
388 |
|
free_string_field (&(args_info->refsele_orig)); |
389 |
|
free_string_field (&(args_info->comsele_arg)); |
390 |
|
free_string_field (&(args_info->comsele_orig)); |
391 |
+ |
free_string_field (&(args_info->seleoffset_orig)); |
392 |
+ |
free_string_field (&(args_info->seleoffset2_orig)); |
393 |
|
free_string_field (&(args_info->molname_arg)); |
394 |
|
free_string_field (&(args_info->molname_orig)); |
395 |
|
free_string_field (&(args_info->begin_orig)); |
397 |
|
free_string_field (&(args_info->radius_orig)); |
398 |
|
|
399 |
|
|
400 |
+ |
for (i = 0; i < args_info->inputs_num; ++i) |
401 |
+ |
free (args_info->inputs [i]); |
402 |
|
|
403 |
+ |
if (args_info->inputs_num) |
404 |
+ |
free (args_info->inputs); |
405 |
+ |
|
406 |
|
clear_given (args_info); |
407 |
|
} |
408 |
|
|
409 |
|
|
410 |
|
static void |
411 |
< |
write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[]) |
411 |
> |
write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[]) |
412 |
|
{ |
413 |
+ |
FIX_UNUSED (values); |
414 |
|
if (arg) { |
415 |
|
fprintf(outfile, "%s=\"%s\"\n", opt, arg); |
416 |
|
} else { |
446 |
|
write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0); |
447 |
|
if (args_info->nbins_y_given) |
448 |
|
write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0); |
449 |
+ |
if (args_info->nbins_z_given) |
450 |
+ |
write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0); |
451 |
|
if (args_info->nanglebins_given) |
452 |
|
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); |
453 |
|
if (args_info->rcut_given) |
454 |
|
write_into_file(outfile, "rcut", args_info->rcut_orig, 0); |
455 |
+ |
if (args_info->dz_given) |
456 |
+ |
write_into_file(outfile, "dz", args_info->dz_orig, 0); |
457 |
+ |
if (args_info->length_given) |
458 |
+ |
write_into_file(outfile, "length", args_info->length_orig, 0); |
459 |
+ |
if (args_info->zlength_given) |
460 |
+ |
write_into_file(outfile, "zlength", args_info->zlength_orig, 0); |
461 |
|
if (args_info->zoffset_given) |
462 |
|
write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0); |
463 |
|
if (args_info->sele1_given) |
470 |
|
write_into_file(outfile, "refsele", args_info->refsele_orig, 0); |
471 |
|
if (args_info->comsele_given) |
472 |
|
write_into_file(outfile, "comsele", args_info->comsele_orig, 0); |
473 |
+ |
if (args_info->seleoffset_given) |
474 |
+ |
write_into_file(outfile, "seleoffset", args_info->seleoffset_orig, 0); |
475 |
+ |
if (args_info->seleoffset2_given) |
476 |
+ |
write_into_file(outfile, "seleoffset2", args_info->seleoffset2_orig, 0); |
477 |
|
if (args_info->molname_given) |
478 |
|
write_into_file(outfile, "molname", args_info->molname_orig, 0); |
479 |
|
if (args_info->begin_given) |
488 |
|
write_into_file(outfile, "bor", 0, 0 ); |
489 |
|
if (args_info->bad_given) |
490 |
|
write_into_file(outfile, "bad", 0, 0 ); |
491 |
+ |
if (args_info->count_given) |
492 |
+ |
write_into_file(outfile, "count", 0, 0 ); |
493 |
|
if (args_info->gofr_given) |
494 |
|
write_into_file(outfile, "gofr", 0, 0 ); |
495 |
|
if (args_info->gofz_given) |
498 |
|
write_into_file(outfile, "r_theta", 0, 0 ); |
499 |
|
if (args_info->r_omega_given) |
500 |
|
write_into_file(outfile, "r_omega", 0, 0 ); |
501 |
+ |
if (args_info->r_z_given) |
502 |
+ |
write_into_file(outfile, "r_z", 0, 0 ); |
503 |
|
if (args_info->theta_omega_given) |
504 |
|
write_into_file(outfile, "theta_omega", 0, 0 ); |
505 |
|
if (args_info->gxyz_given) |
506 |
|
write_into_file(outfile, "gxyz", 0, 0 ); |
507 |
+ |
if (args_info->twodgofr_given) |
508 |
+ |
write_into_file(outfile, "twodgofr", 0, 0 ); |
509 |
|
if (args_info->p2_given) |
510 |
|
write_into_file(outfile, "p2", 0, 0 ); |
511 |
|
if (args_info->rp2_given) |
516 |
|
write_into_file(outfile, "density", 0, 0 ); |
517 |
|
if (args_info->slab_density_given) |
518 |
|
write_into_file(outfile, "slab_density", 0, 0 ); |
519 |
+ |
if (args_info->p_angle_given) |
520 |
+ |
write_into_file(outfile, "p_angle", 0, 0 ); |
521 |
|
if (args_info->hxy_given) |
522 |
|
write_into_file(outfile, "hxy", 0, 0 ); |
523 |
|
if (args_info->rho_r_given) |
524 |
|
write_into_file(outfile, "rho_r", 0, 0 ); |
525 |
+ |
if (args_info->angle_r_given) |
526 |
+ |
write_into_file(outfile, "angle_r", 0, 0 ); |
527 |
|
if (args_info->hullvol_given) |
528 |
|
write_into_file(outfile, "hullvol", 0, 0 ); |
529 |
+ |
if (args_info->rodlength_given) |
530 |
+ |
write_into_file(outfile, "rodlength", 0, 0 ); |
531 |
+ |
if (args_info->tet_param_given) |
532 |
+ |
write_into_file(outfile, "tet_param", 0, 0 ); |
533 |
+ |
if (args_info->tet_param_z_given) |
534 |
+ |
write_into_file(outfile, "tet_param_z", 0, 0 ); |
535 |
+ |
if (args_info->rnemdz_given) |
536 |
+ |
write_into_file(outfile, "rnemdz", 0, 0 ); |
537 |
+ |
if (args_info->rnemdr_given) |
538 |
+ |
write_into_file(outfile, "rnemdr", 0, 0 ); |
539 |
+ |
if (args_info->rnemdrt_given) |
540 |
+ |
write_into_file(outfile, "rnemdrt", 0, 0 ); |
541 |
|
|
542 |
|
|
543 |
|
i = EXIT_SUCCESS; |
574 |
|
char * |
575 |
|
gengetopt_strdup (const char *s) |
576 |
|
{ |
577 |
< |
char *result = NULL; |
577 |
> |
char *result = 0; |
578 |
|
if (!s) |
579 |
|
return result; |
580 |
|
|
594 |
|
args_info->bo_given = 0 ; |
595 |
|
args_info->bor_given = 0 ; |
596 |
|
args_info->bad_given = 0 ; |
597 |
+ |
args_info->count_given = 0 ; |
598 |
|
args_info->gofr_given = 0 ; |
599 |
|
args_info->gofz_given = 0 ; |
600 |
|
args_info->r_theta_given = 0 ; |
601 |
|
args_info->r_omega_given = 0 ; |
602 |
+ |
args_info->r_z_given = 0 ; |
603 |
|
args_info->theta_omega_given = 0 ; |
604 |
|
args_info->gxyz_given = 0 ; |
605 |
+ |
args_info->twodgofr_given = 0 ; |
606 |
|
args_info->p2_given = 0 ; |
607 |
|
args_info->rp2_given = 0 ; |
608 |
|
args_info->scd_given = 0 ; |
609 |
|
args_info->density_given = 0 ; |
610 |
|
args_info->slab_density_given = 0 ; |
611 |
+ |
args_info->p_angle_given = 0 ; |
612 |
|
args_info->hxy_given = 0 ; |
613 |
|
args_info->rho_r_given = 0 ; |
614 |
+ |
args_info->angle_r_given = 0 ; |
615 |
|
args_info->hullvol_given = 0 ; |
616 |
+ |
args_info->rodlength_given = 0 ; |
617 |
+ |
args_info->tet_param_given = 0 ; |
618 |
+ |
args_info->tet_param_z_given = 0 ; |
619 |
+ |
args_info->rnemdz_given = 0 ; |
620 |
+ |
args_info->rnemdr_given = 0 ; |
621 |
+ |
args_info->rnemdrt_given = 0 ; |
622 |
|
|
623 |
|
args_info->staticProps_group_counter = 0; |
624 |
|
} |
625 |
|
|
626 |
|
int |
627 |
< |
cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info) |
627 |
> |
cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info) |
628 |
|
{ |
629 |
|
return cmdline_parser2 (argc, argv, args_info, 0, 1, 1); |
630 |
|
} |
631 |
|
|
632 |
|
int |
633 |
< |
cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
633 |
> |
cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info, |
634 |
|
struct cmdline_parser_params *params) |
635 |
|
{ |
636 |
|
int result; |
637 |
< |
result = cmdline_parser_internal (argc, argv, args_info, params, NULL); |
637 |
> |
result = cmdline_parser_internal (argc, argv, args_info, params, 0); |
638 |
|
|
639 |
|
if (result == EXIT_FAILURE) |
640 |
|
{ |
646 |
|
} |
647 |
|
|
648 |
|
int |
649 |
< |
cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
649 |
> |
cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required) |
650 |
|
{ |
651 |
|
int result; |
652 |
|
struct cmdline_parser_params params; |
657 |
|
params.check_ambiguity = 0; |
658 |
|
params.print_errors = 1; |
659 |
|
|
660 |
< |
result = cmdline_parser_internal (argc, argv, args_info, ¶ms, NULL); |
660 |
> |
result = cmdline_parser_internal (argc, argv, args_info, ¶ms, 0); |
661 |
|
|
662 |
|
if (result == EXIT_FAILURE) |
663 |
|
{ |
673 |
|
{ |
674 |
|
int result = EXIT_SUCCESS; |
675 |
|
|
676 |
< |
if (cmdline_parser_required2(args_info, prog_name, NULL) > 0) |
676 |
> |
if (cmdline_parser_required2(args_info, prog_name, 0) > 0) |
677 |
|
result = EXIT_FAILURE; |
678 |
|
|
679 |
|
if (result == EXIT_FAILURE) |
689 |
|
cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error) |
690 |
|
{ |
691 |
|
int error = 0; |
692 |
+ |
FIX_UNUSED (additional_error); |
693 |
|
|
694 |
|
/* checks for required options */ |
695 |
|
if (! args_info->input_given) |
700 |
|
|
701 |
|
if (args_info->staticProps_group_counter == 0) |
702 |
|
{ |
703 |
< |
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 : "")); |
703 |
> |
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 : "")); |
704 |
|
error = 1; |
705 |
|
} |
706 |
|
|
734 |
|
static |
735 |
|
int update_arg(void *field, char **orig_field, |
736 |
|
unsigned int *field_given, unsigned int *prev_given, |
737 |
< |
char *value, char *possible_values[], const char *default_value, |
737 |
> |
char *value, const char *possible_values[], |
738 |
> |
const char *default_value, |
739 |
|
cmdline_parser_arg_type arg_type, |
740 |
|
int check_ambiguity, int override, |
741 |
|
int no_free, int multiple_option, |
746 |
|
const char *val = value; |
747 |
|
int found; |
748 |
|
char **string_field; |
749 |
+ |
FIX_UNUSED (field); |
750 |
|
|
751 |
|
stop_char = 0; |
752 |
|
found = 0; |
764 |
|
return 1; /* failure */ |
765 |
|
} |
766 |
|
|
767 |
+ |
FIX_UNUSED (default_value); |
768 |
|
|
769 |
|
if (field_given && *field_given && ! override) |
770 |
|
return 0; |
828 |
|
|
829 |
|
|
830 |
|
int |
831 |
< |
cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info, |
831 |
> |
cmdline_parser_internal ( |
832 |
> |
int argc, char **argv, struct gengetopt_args_info *args_info, |
833 |
|
struct cmdline_parser_params *params, const char *additional_error) |
834 |
|
{ |
835 |
|
int c; /* Character of the parsed option. */ |
872 |
|
{ "nbins", 1, NULL, 'b' }, |
873 |
|
{ "nbins_x", 1, NULL, 'x' }, |
874 |
|
{ "nbins_y", 1, NULL, 'y' }, |
875 |
+ |
{ "nbins_z", 1, NULL, 0 }, |
876 |
|
{ "nanglebins", 1, NULL, 'a' }, |
749 |
– |
{ "length", 1, NULL, 0 }, |
877 |
|
{ "rcut", 1, NULL, 'c' }, |
878 |
+ |
{ "dz", 1, NULL, 0 }, |
879 |
+ |
{ "length", 1, NULL, 0 }, |
880 |
+ |
{ "zlength", 1, NULL, 0 }, |
881 |
|
{ "zoffset", 1, NULL, 'z' }, |
882 |
|
{ "sele1", 1, NULL, 0 }, |
883 |
|
{ "sele2", 1, NULL, 0 }, |
884 |
|
{ "sele3", 1, NULL, 0 }, |
885 |
|
{ "refsele", 1, NULL, 0 }, |
886 |
|
{ "comsele", 1, NULL, 0 }, |
887 |
+ |
{ "seleoffset", 1, NULL, 0 }, |
888 |
+ |
{ "seleoffset2", 1, NULL, 0 }, |
889 |
|
{ "molname", 1, NULL, 0 }, |
890 |
|
{ "begin", 1, NULL, 0 }, |
891 |
|
{ "end", 1, NULL, 0 }, |
893 |
|
{ "bo", 0, NULL, 0 }, |
894 |
|
{ "bor", 0, NULL, 0 }, |
895 |
|
{ "bad", 0, NULL, 0 }, |
896 |
+ |
{ "count", 0, NULL, 0 }, |
897 |
|
{ "gofr", 0, NULL, 'g' }, |
898 |
|
{ "gofz", 0, NULL, 0 }, |
899 |
|
{ "r_theta", 0, NULL, 0 }, |
900 |
|
{ "r_omega", 0, NULL, 0 }, |
901 |
+ |
{ "r_z", 0, NULL, 0 }, |
902 |
|
{ "theta_omega", 0, NULL, 0 }, |
903 |
|
{ "gxyz", 0, NULL, 0 }, |
904 |
+ |
{ "twodgofr", 0, NULL, 0 }, |
905 |
|
{ "p2", 0, NULL, 'p' }, |
906 |
|
{ "rp2", 0, NULL, 0 }, |
907 |
|
{ "scd", 0, NULL, 's' }, |
908 |
|
{ "density", 0, NULL, 'd' }, |
909 |
|
{ "slab_density", 0, NULL, 0 }, |
910 |
+ |
{ "p_angle", 0, NULL, 0 }, |
911 |
|
{ "hxy", 0, NULL, 0 }, |
912 |
|
{ "rho_r", 0, NULL, 0 }, |
913 |
+ |
{ "angle_r", 0, NULL, 0 }, |
914 |
|
{ "hullvol", 0, NULL, 0 }, |
915 |
< |
{ NULL, 0, NULL, 0 } |
915 |
> |
{ "rodlength", 0, NULL, 0 }, |
916 |
> |
{ "tet_param", 0, NULL, 'Q' }, |
917 |
> |
{ "tet_param_z", 0, NULL, 0 }, |
918 |
> |
{ "rnemdz", 0, NULL, 0 }, |
919 |
> |
{ "rnemdr", 0, NULL, 0 }, |
920 |
> |
{ "rnemdrt", 0, NULL, 0 }, |
921 |
> |
{ 0, 0, 0, 0 } |
922 |
|
}; |
923 |
|
|
924 |
< |
c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index); |
924 |
> |
c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index); |
925 |
|
|
926 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
927 |
|
|
1060 |
|
goto failure; |
1061 |
|
|
1062 |
|
break; |
1063 |
< |
case 'p': /* p2 order parameter (--sele1 and --sele2 must be specified). */ |
1063 |
> |
case 'p': /* p2 order parameter (--sele1 must be specified, --sele2 is optional). */ |
1064 |
|
|
1065 |
|
if (args_info->staticProps_group_counter && override) |
1066 |
|
reset_group_staticProps (args_info); |
1101 |
|
&(local_args_info.density_given), optarg, 0, 0, ARG_NO, |
1102 |
|
check_ambiguity, override, 0, 0, |
1103 |
|
"density", 'd', |
1104 |
+ |
additional_error)) |
1105 |
+ |
goto failure; |
1106 |
+ |
|
1107 |
+ |
break; |
1108 |
+ |
case 'Q': /* tetrahedrality order parameter (Qk). */ |
1109 |
+ |
|
1110 |
+ |
if (args_info->staticProps_group_counter && override) |
1111 |
+ |
reset_group_staticProps (args_info); |
1112 |
+ |
args_info->staticProps_group_counter += 1; |
1113 |
+ |
|
1114 |
+ |
if (update_arg( 0 , |
1115 |
+ |
0 , &(args_info->tet_param_given), |
1116 |
+ |
&(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO, |
1117 |
+ |
check_ambiguity, override, 0, 0, |
1118 |
+ |
"tet_param", 'Q', |
1119 |
|
additional_error)) |
1120 |
|
goto failure; |
1121 |
|
|
1122 |
|
break; |
1123 |
|
|
1124 |
|
case 0: /* Long option with no short option */ |
1125 |
+ |
/* number of bins in z axis. */ |
1126 |
+ |
if (strcmp (long_options[option_index].name, "nbins_z") == 0) |
1127 |
+ |
{ |
1128 |
+ |
|
1129 |
+ |
|
1130 |
+ |
if (update_arg( (void *)&(args_info->nbins_z_arg), |
1131 |
+ |
&(args_info->nbins_z_orig), &(args_info->nbins_z_given), |
1132 |
+ |
&(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT, |
1133 |
+ |
check_ambiguity, override, 0, 0, |
1134 |
+ |
"nbins_z", '-', |
1135 |
+ |
additional_error)) |
1136 |
+ |
goto failure; |
1137 |
+ |
|
1138 |
+ |
} |
1139 |
+ |
/* slab width (dz). */ |
1140 |
+ |
else if (strcmp (long_options[option_index].name, "dz") == 0) |
1141 |
+ |
{ |
1142 |
+ |
|
1143 |
+ |
|
1144 |
+ |
if (update_arg( (void *)&(args_info->dz_arg), |
1145 |
+ |
&(args_info->dz_orig), &(args_info->dz_given), |
1146 |
+ |
&(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE, |
1147 |
+ |
check_ambiguity, override, 0, 0, |
1148 |
+ |
"dz", '-', |
1149 |
+ |
additional_error)) |
1150 |
+ |
goto failure; |
1151 |
+ |
|
1152 |
+ |
} |
1153 |
|
/* maximum length (Defaults to 1/2 smallest length of first frame). */ |
1154 |
< |
if (strcmp (long_options[option_index].name, "length") == 0) |
1154 |
> |
else if (strcmp (long_options[option_index].name, "length") == 0) |
1155 |
|
{ |
1156 |
|
|
1157 |
|
|
1164 |
|
goto failure; |
1165 |
|
|
1166 |
|
} |
1167 |
+ |
/* maximum length (Defaults to 1/2 smallest length of first frame). */ |
1168 |
+ |
else if (strcmp (long_options[option_index].name, "zlength") == 0) |
1169 |
+ |
{ |
1170 |
+ |
|
1171 |
+ |
|
1172 |
+ |
if (update_arg( (void *)&(args_info->zlength_arg), |
1173 |
+ |
&(args_info->zlength_orig), &(args_info->zlength_given), |
1174 |
+ |
&(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE, |
1175 |
+ |
check_ambiguity, override, 0, 0, |
1176 |
+ |
"zlength", '-', |
1177 |
+ |
additional_error)) |
1178 |
+ |
goto failure; |
1179 |
+ |
|
1180 |
+ |
} |
1181 |
|
/* select the first stuntdouble set. */ |
1182 |
|
else if (strcmp (long_options[option_index].name, "sele1") == 0) |
1183 |
|
{ |
1248 |
|
goto failure; |
1249 |
|
|
1250 |
|
} |
1251 |
+ |
/* global index offset for a second object (used to define a vector between sites in molecule). */ |
1252 |
+ |
else if (strcmp (long_options[option_index].name, "seleoffset") == 0) |
1253 |
+ |
{ |
1254 |
+ |
|
1255 |
+ |
|
1256 |
+ |
if (update_arg( (void *)&(args_info->seleoffset_arg), |
1257 |
+ |
&(args_info->seleoffset_orig), &(args_info->seleoffset_given), |
1258 |
+ |
&(local_args_info.seleoffset_given), optarg, 0, 0, ARG_INT, |
1259 |
+ |
check_ambiguity, override, 0, 0, |
1260 |
+ |
"seleoffset", '-', |
1261 |
+ |
additional_error)) |
1262 |
+ |
goto failure; |
1263 |
+ |
|
1264 |
+ |
} |
1265 |
+ |
/* global index offset for a third object (used to define a vector between sites in molecule). */ |
1266 |
+ |
else if (strcmp (long_options[option_index].name, "seleoffset2") == 0) |
1267 |
+ |
{ |
1268 |
+ |
|
1269 |
+ |
|
1270 |
+ |
if (update_arg( (void *)&(args_info->seleoffset2_arg), |
1271 |
+ |
&(args_info->seleoffset2_orig), &(args_info->seleoffset2_given), |
1272 |
+ |
&(local_args_info.seleoffset2_given), optarg, 0, 0, ARG_INT, |
1273 |
+ |
check_ambiguity, override, 0, 0, |
1274 |
+ |
"seleoffset2", '-', |
1275 |
+ |
additional_error)) |
1276 |
+ |
goto failure; |
1277 |
+ |
|
1278 |
+ |
} |
1279 |
|
/* molecule name. */ |
1280 |
|
else if (strcmp (long_options[option_index].name, "molname") == 0) |
1281 |
|
{ |
1383 |
|
goto failure; |
1384 |
|
|
1385 |
|
} |
1386 |
+ |
/* count of molecules matching selection criteria (and associated statistics). */ |
1387 |
+ |
else if (strcmp (long_options[option_index].name, "count") == 0) |
1388 |
+ |
{ |
1389 |
+ |
|
1390 |
+ |
if (args_info->staticProps_group_counter && override) |
1391 |
+ |
reset_group_staticProps (args_info); |
1392 |
+ |
args_info->staticProps_group_counter += 1; |
1393 |
+ |
|
1394 |
+ |
if (update_arg( 0 , |
1395 |
+ |
0 , &(args_info->count_given), |
1396 |
+ |
&(local_args_info.count_given), optarg, 0, 0, ARG_NO, |
1397 |
+ |
check_ambiguity, override, 0, 0, |
1398 |
+ |
"count", '-', |
1399 |
+ |
additional_error)) |
1400 |
+ |
goto failure; |
1401 |
+ |
|
1402 |
+ |
} |
1403 |
|
/* g(z). */ |
1404 |
|
else if (strcmp (long_options[option_index].name, "gofz") == 0) |
1405 |
|
{ |
1451 |
|
goto failure; |
1452 |
|
|
1453 |
|
} |
1454 |
+ |
/* g(r, z). */ |
1455 |
+ |
else if (strcmp (long_options[option_index].name, "r_z") == 0) |
1456 |
+ |
{ |
1457 |
+ |
|
1458 |
+ |
if (args_info->staticProps_group_counter && override) |
1459 |
+ |
reset_group_staticProps (args_info); |
1460 |
+ |
args_info->staticProps_group_counter += 1; |
1461 |
+ |
|
1462 |
+ |
if (update_arg( 0 , |
1463 |
+ |
0 , &(args_info->r_z_given), |
1464 |
+ |
&(local_args_info.r_z_given), optarg, 0, 0, ARG_NO, |
1465 |
+ |
check_ambiguity, override, 0, 0, |
1466 |
+ |
"r_z", '-', |
1467 |
+ |
additional_error)) |
1468 |
+ |
goto failure; |
1469 |
+ |
|
1470 |
+ |
} |
1471 |
|
/* g(cos(theta), cos(omega)). */ |
1472 |
|
else if (strcmp (long_options[option_index].name, "theta_omega") == 0) |
1473 |
|
{ |
1502 |
|
goto failure; |
1503 |
|
|
1504 |
|
} |
1505 |
+ |
/* 2D g(r) (Slab width --dz must be specified). */ |
1506 |
+ |
else if (strcmp (long_options[option_index].name, "twodgofr") == 0) |
1507 |
+ |
{ |
1508 |
+ |
|
1509 |
+ |
if (args_info->staticProps_group_counter && override) |
1510 |
+ |
reset_group_staticProps (args_info); |
1511 |
+ |
args_info->staticProps_group_counter += 1; |
1512 |
+ |
|
1513 |
+ |
if (update_arg( 0 , |
1514 |
+ |
0 , &(args_info->twodgofr_given), |
1515 |
+ |
&(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO, |
1516 |
+ |
check_ambiguity, override, 0, 0, |
1517 |
+ |
"twodgofr", '-', |
1518 |
+ |
additional_error)) |
1519 |
+ |
goto failure; |
1520 |
+ |
|
1521 |
+ |
} |
1522 |
|
/* rp2 order parameter (--sele1 and --sele2 must be specified). */ |
1523 |
|
else if (strcmp (long_options[option_index].name, "rp2") == 0) |
1524 |
|
{ |
1553 |
|
goto failure; |
1554 |
|
|
1555 |
|
} |
1556 |
+ |
/* p(cos(theta)) (--sele1 must be specified, --sele2 is optional). */ |
1557 |
+ |
else if (strcmp (long_options[option_index].name, "p_angle") == 0) |
1558 |
+ |
{ |
1559 |
+ |
|
1560 |
+ |
if (args_info->staticProps_group_counter && override) |
1561 |
+ |
reset_group_staticProps (args_info); |
1562 |
+ |
args_info->staticProps_group_counter += 1; |
1563 |
+ |
|
1564 |
+ |
if (update_arg( 0 , |
1565 |
+ |
0 , &(args_info->p_angle_given), |
1566 |
+ |
&(local_args_info.p_angle_given), optarg, 0, 0, ARG_NO, |
1567 |
+ |
check_ambiguity, override, 0, 0, |
1568 |
+ |
"p_angle", '-', |
1569 |
+ |
additional_error)) |
1570 |
+ |
goto failure; |
1571 |
+ |
|
1572 |
+ |
} |
1573 |
|
/* hxy. */ |
1574 |
|
else if (strcmp (long_options[option_index].name, "hxy") == 0) |
1575 |
|
{ |
1604 |
|
goto failure; |
1605 |
|
|
1606 |
|
} |
1607 |
+ |
/* angle of R. */ |
1608 |
+ |
else if (strcmp (long_options[option_index].name, "angle_r") == 0) |
1609 |
+ |
{ |
1610 |
+ |
|
1611 |
+ |
if (args_info->staticProps_group_counter && override) |
1612 |
+ |
reset_group_staticProps (args_info); |
1613 |
+ |
args_info->staticProps_group_counter += 1; |
1614 |
+ |
|
1615 |
+ |
if (update_arg( 0 , |
1616 |
+ |
0 , &(args_info->angle_r_given), |
1617 |
+ |
&(local_args_info.angle_r_given), optarg, 0, 0, ARG_NO, |
1618 |
+ |
check_ambiguity, override, 0, 0, |
1619 |
+ |
"angle_r", '-', |
1620 |
+ |
additional_error)) |
1621 |
+ |
goto failure; |
1622 |
+ |
|
1623 |
+ |
} |
1624 |
|
/* hull volume of nanoparticle. */ |
1625 |
|
else if (strcmp (long_options[option_index].name, "hullvol") == 0) |
1626 |
|
{ |
1638 |
|
goto failure; |
1639 |
|
|
1640 |
|
} |
1641 |
+ |
/* length of nanorod. */ |
1642 |
+ |
else if (strcmp (long_options[option_index].name, "rodlength") == 0) |
1643 |
+ |
{ |
1644 |
|
|
1645 |
+ |
if (args_info->staticProps_group_counter && override) |
1646 |
+ |
reset_group_staticProps (args_info); |
1647 |
+ |
args_info->staticProps_group_counter += 1; |
1648 |
+ |
|
1649 |
+ |
if (update_arg( 0 , |
1650 |
+ |
0 , &(args_info->rodlength_given), |
1651 |
+ |
&(local_args_info.rodlength_given), optarg, 0, 0, ARG_NO, |
1652 |
+ |
check_ambiguity, override, 0, 0, |
1653 |
+ |
"rodlength", '-', |
1654 |
+ |
additional_error)) |
1655 |
+ |
goto failure; |
1656 |
+ |
|
1657 |
+ |
} |
1658 |
+ |
/* spatially-resolved tetrahedrality order parameter Qk(z). */ |
1659 |
+ |
else if (strcmp (long_options[option_index].name, "tet_param_z") == 0) |
1660 |
+ |
{ |
1661 |
+ |
|
1662 |
+ |
if (args_info->staticProps_group_counter && override) |
1663 |
+ |
reset_group_staticProps (args_info); |
1664 |
+ |
args_info->staticProps_group_counter += 1; |
1665 |
+ |
|
1666 |
+ |
if (update_arg( 0 , |
1667 |
+ |
0 , &(args_info->tet_param_z_given), |
1668 |
+ |
&(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO, |
1669 |
+ |
check_ambiguity, override, 0, 0, |
1670 |
+ |
"tet_param_z", '-', |
1671 |
+ |
additional_error)) |
1672 |
+ |
goto failure; |
1673 |
+ |
|
1674 |
+ |
} |
1675 |
+ |
/* slab-resolved RNEMD statistics (temperature, density, velocity). */ |
1676 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdz") == 0) |
1677 |
+ |
{ |
1678 |
+ |
|
1679 |
+ |
if (args_info->staticProps_group_counter && override) |
1680 |
+ |
reset_group_staticProps (args_info); |
1681 |
+ |
args_info->staticProps_group_counter += 1; |
1682 |
+ |
|
1683 |
+ |
if (update_arg( 0 , |
1684 |
+ |
0 , &(args_info->rnemdz_given), |
1685 |
+ |
&(local_args_info.rnemdz_given), optarg, 0, 0, ARG_NO, |
1686 |
+ |
check_ambiguity, override, 0, 0, |
1687 |
+ |
"rnemdz", '-', |
1688 |
+ |
additional_error)) |
1689 |
+ |
goto failure; |
1690 |
+ |
|
1691 |
+ |
} |
1692 |
+ |
/* shell-resolved RNEMD statistics (temperature, density, angular velocity). */ |
1693 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdr") == 0) |
1694 |
+ |
{ |
1695 |
+ |
|
1696 |
+ |
if (args_info->staticProps_group_counter && override) |
1697 |
+ |
reset_group_staticProps (args_info); |
1698 |
+ |
args_info->staticProps_group_counter += 1; |
1699 |
+ |
|
1700 |
+ |
if (update_arg( 0 , |
1701 |
+ |
0 , &(args_info->rnemdr_given), |
1702 |
+ |
&(local_args_info.rnemdr_given), optarg, 0, 0, ARG_NO, |
1703 |
+ |
check_ambiguity, override, 0, 0, |
1704 |
+ |
"rnemdr", '-', |
1705 |
+ |
additional_error)) |
1706 |
+ |
goto failure; |
1707 |
+ |
|
1708 |
+ |
} |
1709 |
+ |
/* shell and angle-resolved RNEMD statistics (temperature, density, angular velocity). */ |
1710 |
+ |
else if (strcmp (long_options[option_index].name, "rnemdrt") == 0) |
1711 |
+ |
{ |
1712 |
+ |
|
1713 |
+ |
if (args_info->staticProps_group_counter && override) |
1714 |
+ |
reset_group_staticProps (args_info); |
1715 |
+ |
args_info->staticProps_group_counter += 1; |
1716 |
+ |
|
1717 |
+ |
if (update_arg( 0 , |
1718 |
+ |
0 , &(args_info->rnemdrt_given), |
1719 |
+ |
&(local_args_info.rnemdrt_given), optarg, 0, 0, ARG_NO, |
1720 |
+ |
check_ambiguity, override, 0, 0, |
1721 |
+ |
"rnemdrt", '-', |
1722 |
+ |
additional_error)) |
1723 |
+ |
goto failure; |
1724 |
+ |
|
1725 |
+ |
} |
1726 |
+ |
|
1727 |
|
break; |
1728 |
|
case '?': /* Invalid option. */ |
1729 |
|
/* `getopt_long' already printed an error message. */ |
1737 |
|
|
1738 |
|
if (args_info->staticProps_group_counter > 1) |
1739 |
|
{ |
1740 |
< |
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 : "")); |
1740 |
> |
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 : "")); |
1741 |
|
error = 1; |
1742 |
|
} |
1743 |
|
|
1753 |
|
if ( error ) |
1754 |
|
return (EXIT_FAILURE); |
1755 |
|
|
1756 |
+ |
if (optind < argc) |
1757 |
+ |
{ |
1758 |
+ |
int i = 0 ; |
1759 |
+ |
int found_prog_name = 0; |
1760 |
+ |
/* whether program name, i.e., argv[0], is in the remaining args |
1761 |
+ |
(this may happen with some implementations of getopt, |
1762 |
+ |
but surely not with the one included by gengetopt) */ |
1763 |
+ |
|
1764 |
+ |
i = optind; |
1765 |
+ |
while (i < argc) |
1766 |
+ |
if (argv[i++] == argv[0]) { |
1767 |
+ |
found_prog_name = 1; |
1768 |
+ |
break; |
1769 |
+ |
} |
1770 |
+ |
i = 0; |
1771 |
+ |
|
1772 |
+ |
args_info->inputs_num = argc - optind - found_prog_name; |
1773 |
+ |
args_info->inputs = |
1774 |
+ |
(char **)(malloc ((args_info->inputs_num)*sizeof(char *))) ; |
1775 |
+ |
while (optind < argc) |
1776 |
+ |
if (argv[optind++] != argv[0]) |
1777 |
+ |
args_info->inputs[ i++ ] = gengetopt_strdup (argv[optind-1]) ; |
1778 |
+ |
} |
1779 |
+ |
|
1780 |
|
return 0; |
1781 |
|
|
1782 |
|
failure: |