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root/OpenMD/branches/development/src/applications/staticProps/StaticPropsCmd.cpp
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Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (file contents), Revision 1413 by gezelter, Mon Mar 22 19:21:22 2010 UTC vs.
branches/development/src/applications/staticProps/StaticPropsCmd.cpp (file contents), Revision 1865 by gezelter, Wed Apr 17 18:24:08 2013 UTC

# Line 1 | Line 1
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 -u
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:
# Line 17 | Line 17
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 + #include <getopt.h>
25 +
26   #include "StaticPropsCmd.h"
27  
28   const char *gengetopt_args_info_purpose = "";
# Line 36 | Line 40 | const char *gengetopt_args_info_help[] = {
40    "  -b, --nbins=INT               number of bins (general purpose)  \n                                  (default=`100')",
41    "  -x, --nbins_x=INT             number of bins in x axis  (default=`100')",
42    "  -y, --nbins_y=INT             number of bins in y axis  (default=`100')",
43 +  "      --nbins_z=INT             number of bins in z axis  (default=`100')",
44    "  -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)",
45    "  -c, --rcut=DOUBLE             cutoff radius (rcut)",
46 +  "      --dz=DOUBLE               slab width (dz)",
47 +  "      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
48 +  "      --zlength=DOUBLE          maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
49    "  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')",
50    "      --sele1=selection script  select the first stuntdouble set",
51    "      --sele2=selection script  select the second stuntdouble set",
52    "      --sele3=selection script  select the third stuntdouble set",
53    "      --refsele=selection script\n                                select reference (use and only use with --gxyz)",
54    "      --comsele=selection script\n                                select stunt doubles for center-of-mass \n                                  reference point",
55 +  "      --seleoffset=INT          global index offset for a second object (used \n                                  to define a vector between sites in molecule)",
56    "      --molname=STRING          molecule name",
57    "      --begin=INT               begin internal index",
58    "      --end=INT                 end internal index",
# Line 53 | Line 61 | const char *gengetopt_args_info_help[] = {
61    "      --bo                      bond order parameter (--rcut must be specified)",
62    "      --bor                     bond order parameter as a function of radius \n                                  (--rcut must be specified)",
63    "      --bad                     N(theta) bond angle density within (--rcut must \n                                  be specified)",
64 +  "      --count                   count of molecules matching selection criteria \n                                  (and associated statistics)",
65    "  -g, --gofr                    g(r)",
66    "      --gofz                    g(z)",
67    "      --r_theta                 g(r, cos(theta))",
68    "      --r_omega                 g(r, cos(omega))",
69 +  "      --r_z                     g(r, z)",
70    "      --theta_omega             g(cos(theta), cos(omega))",
71    "      --gxyz                    g(x, y, z)",
72 <  "  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)",
72 >  "      --twodgofr                2D g(r) (Slab width --dz must be specified)",
73 >  "  -p, --p2                      p2 order parameter (--sele1 must be specified, \n                                  --sele2 is optional)",
74    "      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)",
75    "  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
76    "  -d, --density                 density plot",
# Line 67 | Line 78 | const char *gengetopt_args_info_help[] = {
78    "      --p_angle                 p(cos(theta))",
79    "      --hxy                     hxy",
80    "      --rho_r                   rho of R",
81 +  "      --angle_r                 angle of R",
82    "      --hullvol                 hull volume of nanoparticle",
83 +  "      --rodlength               length of nanorod",
84 +  "  -Q, --tet_param               tetrahedrality order parameter (Qk)",
85 +  "      --tet_param_z             spatially-resolved tetrahedrality order \n                                  parameter Qk(z)",
86 +  "      --rnemdz                  slab-resolved RNEMD statistics (temperature, \n                                  density, velocity)",
87 +  "      --rnemdr                  shell-resolved RNEMD statistics (temperature, \n                                  density, angular velocity)",
88      0
89   };
90  
# Line 83 | Line 100 | static int
100   void clear_args (struct gengetopt_args_info *args_info);
101  
102   static int
103 < cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
103 > cmdline_parser_internal (int argc, char **argv, struct gengetopt_args_info *args_info,
104                          struct cmdline_parser_params *params, const char *additional_error);
105  
106   static int
# Line 103 | Line 120 | void clear_given (struct gengetopt_args_info *args_inf
120    args_info->nbins_given = 0 ;
121    args_info->nbins_x_given = 0 ;
122    args_info->nbins_y_given = 0 ;
123 +  args_info->nbins_z_given = 0 ;
124    args_info->nanglebins_given = 0 ;
107 –  args_info->length_given = 0 ;
125    args_info->rcut_given = 0 ;
126 +  args_info->dz_given = 0 ;
127 +  args_info->length_given = 0 ;
128 +  args_info->zlength_given = 0 ;
129    args_info->zoffset_given = 0 ;
130    args_info->sele1_given = 0 ;
131    args_info->sele2_given = 0 ;
132    args_info->sele3_given = 0 ;
133    args_info->refsele_given = 0 ;
134    args_info->comsele_given = 0 ;
135 +  args_info->seleoffset_given = 0 ;
136    args_info->molname_given = 0 ;
137    args_info->begin_given = 0 ;
138    args_info->end_given = 0 ;
# Line 119 | Line 140 | void clear_given (struct gengetopt_args_info *args_inf
140    args_info->bo_given = 0 ;
141    args_info->bor_given = 0 ;
142    args_info->bad_given = 0 ;
143 +  args_info->count_given = 0 ;
144    args_info->gofr_given = 0 ;
145    args_info->gofz_given = 0 ;
146    args_info->r_theta_given = 0 ;
147    args_info->r_omega_given = 0 ;
148 +  args_info->r_z_given = 0 ;
149    args_info->theta_omega_given = 0 ;
150    args_info->gxyz_given = 0 ;
151 +  args_info->twodgofr_given = 0 ;
152    args_info->p2_given = 0 ;
153    args_info->rp2_given = 0 ;
154    args_info->scd_given = 0 ;
# Line 133 | Line 157 | void clear_given (struct gengetopt_args_info *args_inf
157    args_info->p_angle_given = 0 ;
158    args_info->hxy_given = 0 ;
159    args_info->rho_r_given = 0 ;
160 +  args_info->angle_r_given = 0 ;
161    args_info->hullvol_given = 0 ;
162 +  args_info->rodlength_given = 0 ;
163 +  args_info->tet_param_given = 0 ;
164 +  args_info->tet_param_z_given = 0 ;
165 +  args_info->rnemdz_given = 0 ;
166 +  args_info->rnemdr_given = 0 ;
167    args_info->staticProps_group_counter = 0 ;
168   }
169  
170   static
171   void clear_args (struct gengetopt_args_info *args_info)
172   {
173 +  FIX_UNUSED (args_info);
174    args_info->input_arg = NULL;
175    args_info->input_orig = NULL;
176    args_info->output_arg = NULL;
# Line 152 | Line 183 | void clear_args (struct gengetopt_args_info *args_info
183    args_info->nbins_x_orig = NULL;
184    args_info->nbins_y_arg = 100;
185    args_info->nbins_y_orig = NULL;
186 +  args_info->nbins_z_arg = 100;
187 +  args_info->nbins_z_orig = NULL;
188    args_info->nanglebins_arg = 50;
189    args_info->nanglebins_orig = NULL;
157 –  args_info->length_orig = NULL;
190    args_info->rcut_orig = NULL;
191 +  args_info->dz_orig = NULL;
192 +  args_info->length_orig = NULL;
193 +  args_info->zlength_orig = NULL;
194    args_info->zoffset_arg = 0;
195    args_info->zoffset_orig = NULL;
196    args_info->sele1_arg = NULL;
# Line 168 | Line 203 | void clear_args (struct gengetopt_args_info *args_info
203    args_info->refsele_orig = NULL;
204    args_info->comsele_arg = NULL;
205    args_info->comsele_orig = NULL;
206 +  args_info->seleoffset_orig = NULL;
207    args_info->molname_arg = NULL;
208    args_info->molname_orig = NULL;
209    args_info->begin_orig = NULL;
# Line 189 | Line 225 | void init_args_info(struct gengetopt_args_info *args_i
225    args_info->nbins_help = gengetopt_args_info_help[5] ;
226    args_info->nbins_x_help = gengetopt_args_info_help[6] ;
227    args_info->nbins_y_help = gengetopt_args_info_help[7] ;
228 <  args_info->nanglebins_help = gengetopt_args_info_help[8] ;
229 <  args_info->length_help = gengetopt_args_info_help[9] ;
228 >  args_info->nbins_z_help = gengetopt_args_info_help[8] ;
229 >  args_info->nanglebins_help = gengetopt_args_info_help[9] ;
230    args_info->rcut_help = gengetopt_args_info_help[10] ;
231 <  args_info->zoffset_help = gengetopt_args_info_help[11] ;
232 <  args_info->sele1_help = gengetopt_args_info_help[12] ;
233 <  args_info->sele2_help = gengetopt_args_info_help[13] ;
234 <  args_info->sele3_help = gengetopt_args_info_help[14] ;
235 <  args_info->refsele_help = gengetopt_args_info_help[15] ;
236 <  args_info->comsele_help = gengetopt_args_info_help[16] ;
237 <  args_info->molname_help = gengetopt_args_info_help[17] ;
238 <  args_info->begin_help = gengetopt_args_info_help[18] ;
239 <  args_info->end_help = gengetopt_args_info_help[19] ;
240 <  args_info->radius_help = gengetopt_args_info_help[20] ;
241 <  args_info->bo_help = gengetopt_args_info_help[22] ;
242 <  args_info->bor_help = gengetopt_args_info_help[23] ;
243 <  args_info->bad_help = gengetopt_args_info_help[24] ;
244 <  args_info->gofr_help = gengetopt_args_info_help[25] ;
245 <  args_info->gofz_help = gengetopt_args_info_help[26] ;
246 <  args_info->r_theta_help = gengetopt_args_info_help[27] ;
247 <  args_info->r_omega_help = gengetopt_args_info_help[28] ;
248 <  args_info->theta_omega_help = gengetopt_args_info_help[29] ;
249 <  args_info->gxyz_help = gengetopt_args_info_help[30] ;
250 <  args_info->p2_help = gengetopt_args_info_help[31] ;
251 <  args_info->rp2_help = gengetopt_args_info_help[32] ;
252 <  args_info->scd_help = gengetopt_args_info_help[33] ;
253 <  args_info->density_help = gengetopt_args_info_help[34] ;
254 <  args_info->slab_density_help = gengetopt_args_info_help[35] ;
255 <  args_info->p_angle_help = gengetopt_args_info_help[36] ;
256 <  args_info->hxy_help = gengetopt_args_info_help[37] ;
257 <  args_info->rho_r_help = gengetopt_args_info_help[38] ;
258 <  args_info->hullvol_help = gengetopt_args_info_help[39] ;
231 >  args_info->dz_help = gengetopt_args_info_help[11] ;
232 >  args_info->length_help = gengetopt_args_info_help[12] ;
233 >  args_info->zlength_help = gengetopt_args_info_help[13] ;
234 >  args_info->zoffset_help = gengetopt_args_info_help[14] ;
235 >  args_info->sele1_help = gengetopt_args_info_help[15] ;
236 >  args_info->sele2_help = gengetopt_args_info_help[16] ;
237 >  args_info->sele3_help = gengetopt_args_info_help[17] ;
238 >  args_info->refsele_help = gengetopt_args_info_help[18] ;
239 >  args_info->comsele_help = gengetopt_args_info_help[19] ;
240 >  args_info->seleoffset_help = gengetopt_args_info_help[20] ;
241 >  args_info->molname_help = gengetopt_args_info_help[21] ;
242 >  args_info->begin_help = gengetopt_args_info_help[22] ;
243 >  args_info->end_help = gengetopt_args_info_help[23] ;
244 >  args_info->radius_help = gengetopt_args_info_help[24] ;
245 >  args_info->bo_help = gengetopt_args_info_help[26] ;
246 >  args_info->bor_help = gengetopt_args_info_help[27] ;
247 >  args_info->bad_help = gengetopt_args_info_help[28] ;
248 >  args_info->count_help = gengetopt_args_info_help[29] ;
249 >  args_info->gofr_help = gengetopt_args_info_help[30] ;
250 >  args_info->gofz_help = gengetopt_args_info_help[31] ;
251 >  args_info->r_theta_help = gengetopt_args_info_help[32] ;
252 >  args_info->r_omega_help = gengetopt_args_info_help[33] ;
253 >  args_info->r_z_help = gengetopt_args_info_help[34] ;
254 >  args_info->theta_omega_help = gengetopt_args_info_help[35] ;
255 >  args_info->gxyz_help = gengetopt_args_info_help[36] ;
256 >  args_info->twodgofr_help = gengetopt_args_info_help[37] ;
257 >  args_info->p2_help = gengetopt_args_info_help[38] ;
258 >  args_info->rp2_help = gengetopt_args_info_help[39] ;
259 >  args_info->scd_help = gengetopt_args_info_help[40] ;
260 >  args_info->density_help = gengetopt_args_info_help[41] ;
261 >  args_info->slab_density_help = gengetopt_args_info_help[42] ;
262 >  args_info->p_angle_help = gengetopt_args_info_help[43] ;
263 >  args_info->hxy_help = gengetopt_args_info_help[44] ;
264 >  args_info->rho_r_help = gengetopt_args_info_help[45] ;
265 >  args_info->angle_r_help = gengetopt_args_info_help[46] ;
266 >  args_info->hullvol_help = gengetopt_args_info_help[47] ;
267 >  args_info->rodlength_help = gengetopt_args_info_help[48] ;
268 >  args_info->tet_param_help = gengetopt_args_info_help[49] ;
269 >  args_info->tet_param_z_help = gengetopt_args_info_help[50] ;
270 >  args_info->rnemdz_help = gengetopt_args_info_help[51] ;
271 >  args_info->rnemdr_help = gengetopt_args_info_help[52] ;
272    
273   }
274  
275   void
276   cmdline_parser_print_version (void)
277   {
278 <  printf ("%s %s\n", CMDLINE_PARSER_PACKAGE, CMDLINE_PARSER_VERSION);
278 >  printf ("%s %s\n",
279 >     (strlen(CMDLINE_PARSER_PACKAGE_NAME) ? CMDLINE_PARSER_PACKAGE_NAME : CMDLINE_PARSER_PACKAGE),
280 >     CMDLINE_PARSER_VERSION);
281   }
282  
283   static void print_help_common(void) {
# Line 241 | Line 292 | static void print_help_common(void) {
292    printf("\n");
293  
294    if (strlen(gengetopt_args_info_description) > 0)
295 <    printf("%s\n", gengetopt_args_info_description);
295 >    printf("%s\n\n", gengetopt_args_info_description);
296   }
297  
298   void
# Line 260 | Line 311 | cmdline_parser_init (struct gengetopt_args_info *args_
311    clear_args (args_info);
312    init_args_info (args_info);
313  
314 <  args_info->inputs = NULL;
314 >  args_info->inputs = 0;
315    args_info->inputs_num = 0;
316   }
317  
# Line 309 | Line 360 | cmdline_parser_release (struct gengetopt_args_info *ar
360    free_string_field (&(args_info->nbins_orig));
361    free_string_field (&(args_info->nbins_x_orig));
362    free_string_field (&(args_info->nbins_y_orig));
363 +  free_string_field (&(args_info->nbins_z_orig));
364    free_string_field (&(args_info->nanglebins_orig));
313 –  free_string_field (&(args_info->length_orig));
365    free_string_field (&(args_info->rcut_orig));
366 +  free_string_field (&(args_info->dz_orig));
367 +  free_string_field (&(args_info->length_orig));
368 +  free_string_field (&(args_info->zlength_orig));
369    free_string_field (&(args_info->zoffset_orig));
370    free_string_field (&(args_info->sele1_arg));
371    free_string_field (&(args_info->sele1_orig));
# Line 323 | Line 377 | cmdline_parser_release (struct gengetopt_args_info *ar
377    free_string_field (&(args_info->refsele_orig));
378    free_string_field (&(args_info->comsele_arg));
379    free_string_field (&(args_info->comsele_orig));
380 +  free_string_field (&(args_info->seleoffset_orig));
381    free_string_field (&(args_info->molname_arg));
382    free_string_field (&(args_info->molname_orig));
383    free_string_field (&(args_info->begin_orig));
# Line 341 | Line 396 | static void
396  
397  
398   static void
399 < write_into_file(FILE *outfile, const char *opt, const char *arg, char *values[])
399 > write_into_file(FILE *outfile, const char *opt, const char *arg, const char *values[])
400   {
401 +  FIX_UNUSED (values);
402    if (arg) {
403      fprintf(outfile, "%s=\"%s\"\n", opt, arg);
404    } else {
# Line 378 | Line 434 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
434      write_into_file(outfile, "nbins_x", args_info->nbins_x_orig, 0);
435    if (args_info->nbins_y_given)
436      write_into_file(outfile, "nbins_y", args_info->nbins_y_orig, 0);
437 +  if (args_info->nbins_z_given)
438 +    write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
439    if (args_info->nanglebins_given)
440      write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
383 –  if (args_info->length_given)
384 –    write_into_file(outfile, "length", args_info->length_orig, 0);
441    if (args_info->rcut_given)
442      write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
443 +  if (args_info->dz_given)
444 +    write_into_file(outfile, "dz", args_info->dz_orig, 0);
445 +  if (args_info->length_given)
446 +    write_into_file(outfile, "length", args_info->length_orig, 0);
447 +  if (args_info->zlength_given)
448 +    write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
449    if (args_info->zoffset_given)
450      write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
451    if (args_info->sele1_given)
# Line 396 | Line 458 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
458      write_into_file(outfile, "refsele", args_info->refsele_orig, 0);
459    if (args_info->comsele_given)
460      write_into_file(outfile, "comsele", args_info->comsele_orig, 0);
461 +  if (args_info->seleoffset_given)
462 +    write_into_file(outfile, "seleoffset", args_info->seleoffset_orig, 0);
463    if (args_info->molname_given)
464      write_into_file(outfile, "molname", args_info->molname_orig, 0);
465    if (args_info->begin_given)
# Line 410 | Line 474 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
474      write_into_file(outfile, "bor", 0, 0 );
475    if (args_info->bad_given)
476      write_into_file(outfile, "bad", 0, 0 );
477 +  if (args_info->count_given)
478 +    write_into_file(outfile, "count", 0, 0 );
479    if (args_info->gofr_given)
480      write_into_file(outfile, "gofr", 0, 0 );
481    if (args_info->gofz_given)
# Line 418 | Line 484 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
484      write_into_file(outfile, "r_theta", 0, 0 );
485    if (args_info->r_omega_given)
486      write_into_file(outfile, "r_omega", 0, 0 );
487 +  if (args_info->r_z_given)
488 +    write_into_file(outfile, "r_z", 0, 0 );
489    if (args_info->theta_omega_given)
490      write_into_file(outfile, "theta_omega", 0, 0 );
491    if (args_info->gxyz_given)
492      write_into_file(outfile, "gxyz", 0, 0 );
493 +  if (args_info->twodgofr_given)
494 +    write_into_file(outfile, "twodgofr", 0, 0 );
495    if (args_info->p2_given)
496      write_into_file(outfile, "p2", 0, 0 );
497    if (args_info->rp2_given)
# Line 438 | Line 508 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
508      write_into_file(outfile, "hxy", 0, 0 );
509    if (args_info->rho_r_given)
510      write_into_file(outfile, "rho_r", 0, 0 );
511 +  if (args_info->angle_r_given)
512 +    write_into_file(outfile, "angle_r", 0, 0 );
513    if (args_info->hullvol_given)
514      write_into_file(outfile, "hullvol", 0, 0 );
515 +  if (args_info->rodlength_given)
516 +    write_into_file(outfile, "rodlength", 0, 0 );
517 +  if (args_info->tet_param_given)
518 +    write_into_file(outfile, "tet_param", 0, 0 );
519 +  if (args_info->tet_param_z_given)
520 +    write_into_file(outfile, "tet_param_z", 0, 0 );
521 +  if (args_info->rnemdz_given)
522 +    write_into_file(outfile, "rnemdz", 0, 0 );
523 +  if (args_info->rnemdr_given)
524 +    write_into_file(outfile, "rnemdr", 0, 0 );
525    
526  
527    i = EXIT_SUCCESS;
# Line 476 | Line 558 | gengetopt_strdup (const char *s)
558   char *
559   gengetopt_strdup (const char *s)
560   {
561 <  char *result = NULL;
561 >  char *result = 0;
562    if (!s)
563      return result;
564  
# Line 496 | Line 578 | reset_group_staticProps(struct gengetopt_args_info *ar
578    args_info->bo_given = 0 ;
579    args_info->bor_given = 0 ;
580    args_info->bad_given = 0 ;
581 +  args_info->count_given = 0 ;
582    args_info->gofr_given = 0 ;
583    args_info->gofz_given = 0 ;
584    args_info->r_theta_given = 0 ;
585    args_info->r_omega_given = 0 ;
586 +  args_info->r_z_given = 0 ;
587    args_info->theta_omega_given = 0 ;
588    args_info->gxyz_given = 0 ;
589 +  args_info->twodgofr_given = 0 ;
590    args_info->p2_given = 0 ;
591    args_info->rp2_given = 0 ;
592    args_info->scd_given = 0 ;
# Line 510 | Line 595 | reset_group_staticProps(struct gengetopt_args_info *ar
595    args_info->p_angle_given = 0 ;
596    args_info->hxy_given = 0 ;
597    args_info->rho_r_given = 0 ;
598 +  args_info->angle_r_given = 0 ;
599    args_info->hullvol_given = 0 ;
600 +  args_info->rodlength_given = 0 ;
601 +  args_info->tet_param_given = 0 ;
602 +  args_info->tet_param_z_given = 0 ;
603 +  args_info->rnemdz_given = 0 ;
604 +  args_info->rnemdr_given = 0 ;
605  
606    args_info->staticProps_group_counter = 0;
607   }
608  
609   int
610 < cmdline_parser (int argc, char * const *argv, struct gengetopt_args_info *args_info)
610 > cmdline_parser (int argc, char **argv, struct gengetopt_args_info *args_info)
611   {
612    return cmdline_parser2 (argc, argv, args_info, 0, 1, 1);
613   }
614  
615   int
616 < cmdline_parser_ext (int argc, char * const *argv, struct gengetopt_args_info *args_info,
616 > cmdline_parser_ext (int argc, char **argv, struct gengetopt_args_info *args_info,
617                     struct cmdline_parser_params *params)
618   {
619    int result;
620 <  result = cmdline_parser_internal (argc, argv, args_info, params, NULL);
620 >  result = cmdline_parser_internal (argc, argv, args_info, params, 0);
621  
622    if (result == EXIT_FAILURE)
623      {
# Line 538 | Line 629 | int
629   }
630  
631   int
632 < cmdline_parser2 (int argc, char * const *argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
632 > cmdline_parser2 (int argc, char **argv, struct gengetopt_args_info *args_info, int override, int initialize, int check_required)
633   {
634    int result;
635    struct cmdline_parser_params params;
# Line 549 | Line 640 | cmdline_parser2 (int argc, char * const *argv, struct
640    params.check_ambiguity = 0;
641    params.print_errors = 1;
642  
643 <  result = cmdline_parser_internal (argc, argv, args_info, &params, NULL);
643 >  result = cmdline_parser_internal (argc, argv, args_info, &params, 0);
644  
645    if (result == EXIT_FAILURE)
646      {
# Line 565 | Line 656 | cmdline_parser_required (struct gengetopt_args_info *a
656   {
657    int result = EXIT_SUCCESS;
658  
659 <  if (cmdline_parser_required2(args_info, prog_name, NULL) > 0)
659 >  if (cmdline_parser_required2(args_info, prog_name, 0) > 0)
660      result = EXIT_FAILURE;
661  
662    if (result == EXIT_FAILURE)
# Line 581 | Line 672 | cmdline_parser_required2 (struct gengetopt_args_info *
672   cmdline_parser_required2 (struct gengetopt_args_info *args_info, const char *prog_name, const char *additional_error)
673   {
674    int error = 0;
675 +  FIX_UNUSED (additional_error);
676  
677    /* checks for required options */
678    if (! args_info->input_given)
# Line 591 | Line 683 | cmdline_parser_required2 (struct gengetopt_args_info *
683    
684    if (args_info->staticProps_group_counter == 0)
685      {
686 <      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 : ""));
686 >      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 : ""));
687        error = 1;
688      }
689    
# Line 625 | Line 717 | int update_arg(void *field, char **orig_field,
717   static
718   int update_arg(void *field, char **orig_field,
719                 unsigned int *field_given, unsigned int *prev_given,
720 <               char *value, char *possible_values[], const char *default_value,
720 >               char *value, const char *possible_values[],
721 >               const char *default_value,
722                 cmdline_parser_arg_type arg_type,
723                 int check_ambiguity, int override,
724                 int no_free, int multiple_option,
# Line 636 | Line 729 | int update_arg(void *field, char **orig_field,
729    const char *val = value;
730    int found;
731    char **string_field;
732 +  FIX_UNUSED (field);
733  
734    stop_char = 0;
735    found = 0;
# Line 653 | Line 747 | int update_arg(void *field, char **orig_field,
747        return 1; /* failure */
748      }
749  
750 +  FIX_UNUSED (default_value);
751      
752    if (field_given && *field_given && ! override)
753      return 0;
# Line 716 | Line 811 | int
811  
812  
813   int
814 < cmdline_parser_internal (int argc, char * const *argv, struct gengetopt_args_info *args_info,
814 > cmdline_parser_internal (
815 >  int argc, char **argv, struct gengetopt_args_info *args_info,
816                          struct cmdline_parser_params *params, const char *additional_error)
817   {
818    int c;        /* Character of the parsed option.  */
# Line 759 | Line 855 | cmdline_parser_internal (int argc, char * const *argv,
855          { "nbins",      1, NULL, 'b' },
856          { "nbins_x",    1, NULL, 'x' },
857          { "nbins_y",    1, NULL, 'y' },
858 +        { "nbins_z",    1, NULL, 0 },
859          { "nanglebins", 1, NULL, 'a' },
763 –        { "length",     1, NULL, 0 },
860          { "rcut",       1, NULL, 'c' },
861 +        { "dz", 1, NULL, 0 },
862 +        { "length",     1, NULL, 0 },
863 +        { "zlength",    1, NULL, 0 },
864          { "zoffset",    1, NULL, 'z' },
865          { "sele1",      1, NULL, 0 },
866          { "sele2",      1, NULL, 0 },
867          { "sele3",      1, NULL, 0 },
868          { "refsele",    1, NULL, 0 },
869          { "comsele",    1, NULL, 0 },
870 +        { "seleoffset", 1, NULL, 0 },
871          { "molname",    1, NULL, 0 },
872          { "begin",      1, NULL, 0 },
873          { "end",        1, NULL, 0 },
# Line 775 | Line 875 | cmdline_parser_internal (int argc, char * const *argv,
875          { "bo", 0, NULL, 0 },
876          { "bor",        0, NULL, 0 },
877          { "bad",        0, NULL, 0 },
878 +        { "count",      0, NULL, 0 },
879          { "gofr",       0, NULL, 'g' },
880          { "gofz",       0, NULL, 0 },
881          { "r_theta",    0, NULL, 0 },
882          { "r_omega",    0, NULL, 0 },
883 +        { "r_z",        0, NULL, 0 },
884          { "theta_omega",        0, NULL, 0 },
885          { "gxyz",       0, NULL, 0 },
886 +        { "twodgofr",   0, NULL, 0 },
887          { "p2", 0, NULL, 'p' },
888          { "rp2",        0, NULL, 0 },
889          { "scd",        0, NULL, 's' },
# Line 789 | Line 892 | cmdline_parser_internal (int argc, char * const *argv,
892          { "p_angle",    0, NULL, 0 },
893          { "hxy",        0, NULL, 0 },
894          { "rho_r",      0, NULL, 0 },
895 +        { "angle_r",    0, NULL, 0 },
896          { "hullvol",    0, NULL, 0 },
897 <        { NULL, 0, NULL, 0 }
897 >        { "rodlength",  0, NULL, 0 },
898 >        { "tet_param",  0, NULL, 'Q' },
899 >        { "tet_param_z",        0, NULL, 0 },
900 >        { "rnemdz",     0, NULL, 0 },
901 >        { "rnemdr",     0, NULL, 0 },
902 >        { 0,  0, 0, 0 }
903        };
904  
905 <      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index);
905 >      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsdQ", long_options, &option_index);
906  
907        if (c == -1) break;       /* Exit from `while (1)' loop.  */
908  
# Line 932 | Line 1041 | cmdline_parser_internal (int argc, char * const *argv,
1041              goto failure;
1042          
1043            break;
1044 <        case 'p':       /* p2 order parameter (--sele1 and --sele2 must be specified).  */
1044 >        case 'p':       /* p2 order parameter (--sele1 must be specified, --sele2 is optional).  */
1045          
1046            if (args_info->staticProps_group_counter && override)
1047              reset_group_staticProps (args_info);
# Line 977 | Line 1086 | cmdline_parser_internal (int argc, char * const *argv,
1086              goto failure;
1087          
1088            break;
1089 +        case 'Q':       /* tetrahedrality order parameter (Qk).  */
1090 +        
1091 +          if (args_info->staticProps_group_counter && override)
1092 +            reset_group_staticProps (args_info);
1093 +          args_info->staticProps_group_counter += 1;
1094 +        
1095 +          if (update_arg( 0 ,
1096 +               0 , &(args_info->tet_param_given),
1097 +              &(local_args_info.tet_param_given), optarg, 0, 0, ARG_NO,
1098 +              check_ambiguity, override, 0, 0,
1099 +              "tet_param", 'Q',
1100 +              additional_error))
1101 +            goto failure;
1102 +        
1103 +          break;
1104  
1105          case 0: /* Long option with no short option */
1106 +          /* number of bins in z axis.  */
1107 +          if (strcmp (long_options[option_index].name, "nbins_z") == 0)
1108 +          {
1109 +          
1110 +          
1111 +            if (update_arg( (void *)&(args_info->nbins_z_arg),
1112 +                 &(args_info->nbins_z_orig), &(args_info->nbins_z_given),
1113 +                &(local_args_info.nbins_z_given), optarg, 0, "100", ARG_INT,
1114 +                check_ambiguity, override, 0, 0,
1115 +                "nbins_z", '-',
1116 +                additional_error))
1117 +              goto failure;
1118 +          
1119 +          }
1120 +          /* slab width (dz).  */
1121 +          else if (strcmp (long_options[option_index].name, "dz") == 0)
1122 +          {
1123 +          
1124 +          
1125 +            if (update_arg( (void *)&(args_info->dz_arg),
1126 +                 &(args_info->dz_orig), &(args_info->dz_given),
1127 +                &(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE,
1128 +                check_ambiguity, override, 0, 0,
1129 +                "dz", '-',
1130 +                additional_error))
1131 +              goto failure;
1132 +          
1133 +          }
1134            /* maximum length (Defaults to 1/2 smallest length of first frame).  */
1135 <          if (strcmp (long_options[option_index].name, "length") == 0)
1135 >          else if (strcmp (long_options[option_index].name, "length") == 0)
1136            {
1137            
1138            
# Line 993 | Line 1145 | cmdline_parser_internal (int argc, char * const *argv,
1145                goto failure;
1146            
1147            }
1148 +          /* maximum length (Defaults to 1/2 smallest length of first frame).  */
1149 +          else if (strcmp (long_options[option_index].name, "zlength") == 0)
1150 +          {
1151 +          
1152 +          
1153 +            if (update_arg( (void *)&(args_info->zlength_arg),
1154 +                 &(args_info->zlength_orig), &(args_info->zlength_given),
1155 +                &(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1156 +                check_ambiguity, override, 0, 0,
1157 +                "zlength", '-',
1158 +                additional_error))
1159 +              goto failure;
1160 +          
1161 +          }
1162            /* select the first stuntdouble set.  */
1163            else if (strcmp (long_options[option_index].name, "sele1") == 0)
1164            {
# Line 1063 | Line 1229 | cmdline_parser_internal (int argc, char * const *argv,
1229                goto failure;
1230            
1231            }
1232 +          /* global index offset for a second object (used to define a vector between sites in molecule).  */
1233 +          else if (strcmp (long_options[option_index].name, "seleoffset") == 0)
1234 +          {
1235 +          
1236 +          
1237 +            if (update_arg( (void *)&(args_info->seleoffset_arg),
1238 +                 &(args_info->seleoffset_orig), &(args_info->seleoffset_given),
1239 +                &(local_args_info.seleoffset_given), optarg, 0, 0, ARG_INT,
1240 +                check_ambiguity, override, 0, 0,
1241 +                "seleoffset", '-',
1242 +                additional_error))
1243 +              goto failure;
1244 +          
1245 +          }
1246            /* molecule name.  */
1247            else if (strcmp (long_options[option_index].name, "molname") == 0)
1248            {
# Line 1170 | Line 1350 | cmdline_parser_internal (int argc, char * const *argv,
1350                goto failure;
1351            
1352            }
1353 +          /* count of molecules matching selection criteria (and associated statistics).  */
1354 +          else if (strcmp (long_options[option_index].name, "count") == 0)
1355 +          {
1356 +          
1357 +            if (args_info->staticProps_group_counter && override)
1358 +              reset_group_staticProps (args_info);
1359 +            args_info->staticProps_group_counter += 1;
1360 +          
1361 +            if (update_arg( 0 ,
1362 +                 0 , &(args_info->count_given),
1363 +                &(local_args_info.count_given), optarg, 0, 0, ARG_NO,
1364 +                check_ambiguity, override, 0, 0,
1365 +                "count", '-',
1366 +                additional_error))
1367 +              goto failure;
1368 +          
1369 +          }
1370            /* g(z).  */
1371            else if (strcmp (long_options[option_index].name, "gofz") == 0)
1372            {
# Line 1217 | Line 1414 | cmdline_parser_internal (int argc, char * const *argv,
1414                  &(local_args_info.r_omega_given), optarg, 0, 0, ARG_NO,
1415                  check_ambiguity, override, 0, 0,
1416                  "r_omega", '-',
1417 +                additional_error))
1418 +              goto failure;
1419 +          
1420 +          }
1421 +          /* g(r, z).  */
1422 +          else if (strcmp (long_options[option_index].name, "r_z") == 0)
1423 +          {
1424 +          
1425 +            if (args_info->staticProps_group_counter && override)
1426 +              reset_group_staticProps (args_info);
1427 +            args_info->staticProps_group_counter += 1;
1428 +          
1429 +            if (update_arg( 0 ,
1430 +                 0 , &(args_info->r_z_given),
1431 +                &(local_args_info.r_z_given), optarg, 0, 0, ARG_NO,
1432 +                check_ambiguity, override, 0, 0,
1433 +                "r_z", '-',
1434                  additional_error))
1435                goto failure;
1436            
# Line 1255 | Line 1469 | cmdline_parser_internal (int argc, char * const *argv,
1469                goto failure;
1470            
1471            }
1472 +          /* 2D g(r) (Slab width --dz must be specified).  */
1473 +          else if (strcmp (long_options[option_index].name, "twodgofr") == 0)
1474 +          {
1475 +          
1476 +            if (args_info->staticProps_group_counter && override)
1477 +              reset_group_staticProps (args_info);
1478 +            args_info->staticProps_group_counter += 1;
1479 +          
1480 +            if (update_arg( 0 ,
1481 +                 0 , &(args_info->twodgofr_given),
1482 +                &(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO,
1483 +                check_ambiguity, override, 0, 0,
1484 +                "twodgofr", '-',
1485 +                additional_error))
1486 +              goto failure;
1487 +          
1488 +          }
1489            /* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1490            else if (strcmp (long_options[option_index].name, "rp2") == 0)
1491            {
# Line 1340 | Line 1571 | cmdline_parser_internal (int argc, char * const *argv,
1571                goto failure;
1572            
1573            }
1574 +          /* angle of R.  */
1575 +          else if (strcmp (long_options[option_index].name, "angle_r") == 0)
1576 +          {
1577 +          
1578 +            if (args_info->staticProps_group_counter && override)
1579 +              reset_group_staticProps (args_info);
1580 +            args_info->staticProps_group_counter += 1;
1581 +          
1582 +            if (update_arg( 0 ,
1583 +                 0 , &(args_info->angle_r_given),
1584 +                &(local_args_info.angle_r_given), optarg, 0, 0, ARG_NO,
1585 +                check_ambiguity, override, 0, 0,
1586 +                "angle_r", '-',
1587 +                additional_error))
1588 +              goto failure;
1589 +          
1590 +          }
1591            /* hull volume of nanoparticle.  */
1592            else if (strcmp (long_options[option_index].name, "hullvol") == 0)
1593            {
# Line 1357 | Line 1605 | cmdline_parser_internal (int argc, char * const *argv,
1605                goto failure;
1606            
1607            }
1608 +          /* length of nanorod.  */
1609 +          else if (strcmp (long_options[option_index].name, "rodlength") == 0)
1610 +          {
1611            
1612 +            if (args_info->staticProps_group_counter && override)
1613 +              reset_group_staticProps (args_info);
1614 +            args_info->staticProps_group_counter += 1;
1615 +          
1616 +            if (update_arg( 0 ,
1617 +                 0 , &(args_info->rodlength_given),
1618 +                &(local_args_info.rodlength_given), optarg, 0, 0, ARG_NO,
1619 +                check_ambiguity, override, 0, 0,
1620 +                "rodlength", '-',
1621 +                additional_error))
1622 +              goto failure;
1623 +          
1624 +          }
1625 +          /* spatially-resolved tetrahedrality order parameter Qk(z).  */
1626 +          else if (strcmp (long_options[option_index].name, "tet_param_z") == 0)
1627 +          {
1628 +          
1629 +            if (args_info->staticProps_group_counter && override)
1630 +              reset_group_staticProps (args_info);
1631 +            args_info->staticProps_group_counter += 1;
1632 +          
1633 +            if (update_arg( 0 ,
1634 +                 0 , &(args_info->tet_param_z_given),
1635 +                &(local_args_info.tet_param_z_given), optarg, 0, 0, ARG_NO,
1636 +                check_ambiguity, override, 0, 0,
1637 +                "tet_param_z", '-',
1638 +                additional_error))
1639 +              goto failure;
1640 +          
1641 +          }
1642 +          /* slab-resolved RNEMD statistics (temperature, density, velocity).  */
1643 +          else if (strcmp (long_options[option_index].name, "rnemdz") == 0)
1644 +          {
1645 +          
1646 +            if (args_info->staticProps_group_counter && override)
1647 +              reset_group_staticProps (args_info);
1648 +            args_info->staticProps_group_counter += 1;
1649 +          
1650 +            if (update_arg( 0 ,
1651 +                 0 , &(args_info->rnemdz_given),
1652 +                &(local_args_info.rnemdz_given), optarg, 0, 0, ARG_NO,
1653 +                check_ambiguity, override, 0, 0,
1654 +                "rnemdz", '-',
1655 +                additional_error))
1656 +              goto failure;
1657 +          
1658 +          }
1659 +          /* shell-resolved RNEMD statistics (temperature, density, angular velocity).  */
1660 +          else if (strcmp (long_options[option_index].name, "rnemdr") == 0)
1661 +          {
1662 +          
1663 +            if (args_info->staticProps_group_counter && override)
1664 +              reset_group_staticProps (args_info);
1665 +            args_info->staticProps_group_counter += 1;
1666 +          
1667 +            if (update_arg( 0 ,
1668 +                 0 , &(args_info->rnemdr_given),
1669 +                &(local_args_info.rnemdr_given), optarg, 0, 0, ARG_NO,
1670 +                check_ambiguity, override, 0, 0,
1671 +                "rnemdr", '-',
1672 +                additional_error))
1673 +              goto failure;
1674 +          
1675 +          }
1676 +          
1677            break;
1678          case '?':       /* Invalid option.  */
1679            /* `getopt_long' already printed an error message.  */
# Line 1371 | Line 1687 | cmdline_parser_internal (int argc, char * const *argv,
1687  
1688    if (args_info->staticProps_group_counter > 1)
1689      {
1690 <      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 : ""));
1690 >      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 : ""));
1691        error = 1;
1692      }
1693    

Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (property svn:keywords), Revision 1413 by gezelter, Mon Mar 22 19:21:22 2010 UTC vs.
branches/development/src/applications/staticProps/StaticPropsCmd.cpp (property svn:keywords), Revision 1865 by gezelter, Wed Apr 17 18:24:08 2013 UTC

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