ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.cpp
(Generate patch)

Comparing:
trunk/src/applications/staticProps/StaticPropsCmd.c (file contents), Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC vs.
branches/development/src/applications/staticProps/StaticPropsCmd.c (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

# Line 38 | Line 38 | const char *gengetopt_args_info_help[] = {
38    "  -y, --nbins_y=INT             number of bins in y axis  (default=`100')",
39    "      --nbins_z=INT             number of bins in z axis  (default=`100')",
40    "  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')",
41 –  "      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
41    "  -c, --rcut=DOUBLE             cutoff radius (rcut)",
42 +  "      --dz=DOUBLE               slab width (dz)",
43 +  "      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
44 +  "      --zlength=DOUBLE          maximum length (Defaults to 1/2 smallest length \n                                  of first frame)",
45    "  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')",
46    "      --sele1=selection script  select the first stuntdouble set",
47    "      --sele2=selection script  select the second stuntdouble set",
# Line 61 | Line 63 | const char *gengetopt_args_info_help[] = {
63    "      --r_z                     g(r, z)",
64    "      --theta_omega             g(cos(theta), cos(omega))",
65    "      --gxyz                    g(x, y, z)",
66 +  "      --twodgofr                2D g(r) (Slab width --dz must be specified)",
67    "  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)",
68    "      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)",
69    "  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)",
# Line 107 | Line 110 | void clear_given (struct gengetopt_args_info *args_inf
110    args_info->nbins_y_given = 0 ;
111    args_info->nbins_z_given = 0 ;
112    args_info->nanglebins_given = 0 ;
110 –  args_info->length_given = 0 ;
113    args_info->rcut_given = 0 ;
114 +  args_info->dz_given = 0 ;
115 +  args_info->length_given = 0 ;
116 +  args_info->zlength_given = 0 ;
117    args_info->zoffset_given = 0 ;
118    args_info->sele1_given = 0 ;
119    args_info->sele2_given = 0 ;
# Line 129 | Line 134 | void clear_given (struct gengetopt_args_info *args_inf
134    args_info->r_z_given = 0 ;
135    args_info->theta_omega_given = 0 ;
136    args_info->gxyz_given = 0 ;
137 +  args_info->twodgofr_given = 0 ;
138    args_info->p2_given = 0 ;
139    args_info->rp2_given = 0 ;
140    args_info->scd_given = 0 ;
# Line 160 | Line 166 | void clear_args (struct gengetopt_args_info *args_info
166    args_info->nbins_z_orig = NULL;
167    args_info->nanglebins_arg = 50;
168    args_info->nanglebins_orig = NULL;
163 –  args_info->length_orig = NULL;
169    args_info->rcut_orig = NULL;
170 +  args_info->dz_orig = NULL;
171 +  args_info->length_orig = NULL;
172 +  args_info->zlength_orig = NULL;
173    args_info->zoffset_arg = 0;
174    args_info->zoffset_orig = NULL;
175    args_info->sele1_arg = NULL;
# Line 197 | Line 205 | void init_args_info(struct gengetopt_args_info *args_i
205    args_info->nbins_y_help = gengetopt_args_info_help[7] ;
206    args_info->nbins_z_help = gengetopt_args_info_help[8] ;
207    args_info->nanglebins_help = gengetopt_args_info_help[9] ;
208 <  args_info->length_help = gengetopt_args_info_help[10] ;
209 <  args_info->rcut_help = gengetopt_args_info_help[11] ;
210 <  args_info->zoffset_help = gengetopt_args_info_help[12] ;
211 <  args_info->sele1_help = gengetopt_args_info_help[13] ;
212 <  args_info->sele2_help = gengetopt_args_info_help[14] ;
213 <  args_info->sele3_help = gengetopt_args_info_help[15] ;
214 <  args_info->refsele_help = gengetopt_args_info_help[16] ;
215 <  args_info->comsele_help = gengetopt_args_info_help[17] ;
216 <  args_info->molname_help = gengetopt_args_info_help[18] ;
217 <  args_info->begin_help = gengetopt_args_info_help[19] ;
218 <  args_info->end_help = gengetopt_args_info_help[20] ;
219 <  args_info->radius_help = gengetopt_args_info_help[21] ;
220 <  args_info->bo_help = gengetopt_args_info_help[23] ;
221 <  args_info->bor_help = gengetopt_args_info_help[24] ;
222 <  args_info->bad_help = gengetopt_args_info_help[25] ;
223 <  args_info->gofr_help = gengetopt_args_info_help[26] ;
224 <  args_info->gofz_help = gengetopt_args_info_help[27] ;
225 <  args_info->r_theta_help = gengetopt_args_info_help[28] ;
226 <  args_info->r_omega_help = gengetopt_args_info_help[29] ;
227 <  args_info->r_z_help = gengetopt_args_info_help[30] ;
228 <  args_info->theta_omega_help = gengetopt_args_info_help[31] ;
229 <  args_info->gxyz_help = gengetopt_args_info_help[32] ;
230 <  args_info->p2_help = gengetopt_args_info_help[33] ;
231 <  args_info->rp2_help = gengetopt_args_info_help[34] ;
232 <  args_info->scd_help = gengetopt_args_info_help[35] ;
233 <  args_info->density_help = gengetopt_args_info_help[36] ;
234 <  args_info->slab_density_help = gengetopt_args_info_help[37] ;
235 <  args_info->p_angle_help = gengetopt_args_info_help[38] ;
236 <  args_info->hxy_help = gengetopt_args_info_help[39] ;
237 <  args_info->rho_r_help = gengetopt_args_info_help[40] ;
238 <  args_info->hullvol_help = gengetopt_args_info_help[41] ;
208 >  args_info->rcut_help = gengetopt_args_info_help[10] ;
209 >  args_info->dz_help = gengetopt_args_info_help[11] ;
210 >  args_info->length_help = gengetopt_args_info_help[12] ;
211 >  args_info->zlength_help = gengetopt_args_info_help[13] ;
212 >  args_info->zoffset_help = gengetopt_args_info_help[14] ;
213 >  args_info->sele1_help = gengetopt_args_info_help[15] ;
214 >  args_info->sele2_help = gengetopt_args_info_help[16] ;
215 >  args_info->sele3_help = gengetopt_args_info_help[17] ;
216 >  args_info->refsele_help = gengetopt_args_info_help[18] ;
217 >  args_info->comsele_help = gengetopt_args_info_help[19] ;
218 >  args_info->molname_help = gengetopt_args_info_help[20] ;
219 >  args_info->begin_help = gengetopt_args_info_help[21] ;
220 >  args_info->end_help = gengetopt_args_info_help[22] ;
221 >  args_info->radius_help = gengetopt_args_info_help[23] ;
222 >  args_info->bo_help = gengetopt_args_info_help[25] ;
223 >  args_info->bor_help = gengetopt_args_info_help[26] ;
224 >  args_info->bad_help = gengetopt_args_info_help[27] ;
225 >  args_info->gofr_help = gengetopt_args_info_help[28] ;
226 >  args_info->gofz_help = gengetopt_args_info_help[29] ;
227 >  args_info->r_theta_help = gengetopt_args_info_help[30] ;
228 >  args_info->r_omega_help = gengetopt_args_info_help[31] ;
229 >  args_info->r_z_help = gengetopt_args_info_help[32] ;
230 >  args_info->theta_omega_help = gengetopt_args_info_help[33] ;
231 >  args_info->gxyz_help = gengetopt_args_info_help[34] ;
232 >  args_info->twodgofr_help = gengetopt_args_info_help[35] ;
233 >  args_info->p2_help = gengetopt_args_info_help[36] ;
234 >  args_info->rp2_help = gengetopt_args_info_help[37] ;
235 >  args_info->scd_help = gengetopt_args_info_help[38] ;
236 >  args_info->density_help = gengetopt_args_info_help[39] ;
237 >  args_info->slab_density_help = gengetopt_args_info_help[40] ;
238 >  args_info->p_angle_help = gengetopt_args_info_help[41] ;
239 >  args_info->hxy_help = gengetopt_args_info_help[42] ;
240 >  args_info->rho_r_help = gengetopt_args_info_help[43] ;
241 >  args_info->hullvol_help = gengetopt_args_info_help[44] ;
242    
243   }
244  
# Line 319 | Line 330 | cmdline_parser_release (struct gengetopt_args_info *ar
330    free_string_field (&(args_info->nbins_y_orig));
331    free_string_field (&(args_info->nbins_z_orig));
332    free_string_field (&(args_info->nanglebins_orig));
322 –  free_string_field (&(args_info->length_orig));
333    free_string_field (&(args_info->rcut_orig));
334 +  free_string_field (&(args_info->dz_orig));
335 +  free_string_field (&(args_info->length_orig));
336 +  free_string_field (&(args_info->zlength_orig));
337    free_string_field (&(args_info->zoffset_orig));
338    free_string_field (&(args_info->sele1_arg));
339    free_string_field (&(args_info->sele1_orig));
# Line 391 | Line 404 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
404      write_into_file(outfile, "nbins_z", args_info->nbins_z_orig, 0);
405    if (args_info->nanglebins_given)
406      write_into_file(outfile, "nanglebins", args_info->nanglebins_orig, 0);
394 –  if (args_info->length_given)
395 –    write_into_file(outfile, "length", args_info->length_orig, 0);
407    if (args_info->rcut_given)
408      write_into_file(outfile, "rcut", args_info->rcut_orig, 0);
409 +  if (args_info->dz_given)
410 +    write_into_file(outfile, "dz", args_info->dz_orig, 0);
411 +  if (args_info->length_given)
412 +    write_into_file(outfile, "length", args_info->length_orig, 0);
413 +  if (args_info->zlength_given)
414 +    write_into_file(outfile, "zlength", args_info->zlength_orig, 0);
415    if (args_info->zoffset_given)
416      write_into_file(outfile, "zoffset", args_info->zoffset_orig, 0);
417    if (args_info->sele1_given)
# Line 435 | Line 452 | cmdline_parser_dump(FILE *outfile, struct gengetopt_ar
452      write_into_file(outfile, "theta_omega", 0, 0 );
453    if (args_info->gxyz_given)
454      write_into_file(outfile, "gxyz", 0, 0 );
455 +  if (args_info->twodgofr_given)
456 +    write_into_file(outfile, "twodgofr", 0, 0 );
457    if (args_info->p2_given)
458      write_into_file(outfile, "p2", 0, 0 );
459    if (args_info->rp2_given)
# Line 516 | Line 535 | reset_group_staticProps(struct gengetopt_args_info *ar
535    args_info->r_z_given = 0 ;
536    args_info->theta_omega_given = 0 ;
537    args_info->gxyz_given = 0 ;
538 +  args_info->twodgofr_given = 0 ;
539    args_info->p2_given = 0 ;
540    args_info->rp2_given = 0 ;
541    args_info->scd_given = 0 ;
# Line 775 | Line 795 | cmdline_parser_internal (int argc, char * const *argv,
795          { "nbins_y",    1, NULL, 'y' },
796          { "nbins_z",    1, NULL, 0 },
797          { "nanglebins", 1, NULL, 'a' },
778 –        { "length",     1, NULL, 0 },
798          { "rcut",       1, NULL, 'c' },
799 +        { "dz", 1, NULL, 0 },
800 +        { "length",     1, NULL, 0 },
801 +        { "zlength",    1, NULL, 0 },
802          { "zoffset",    1, NULL, 'z' },
803          { "sele1",      1, NULL, 0 },
804          { "sele2",      1, NULL, 0 },
# Line 797 | Line 819 | cmdline_parser_internal (int argc, char * const *argv,
819          { "r_z",        0, NULL, 0 },
820          { "theta_omega",        0, NULL, 0 },
821          { "gxyz",       0, NULL, 0 },
822 +        { "twodgofr",   0, NULL, 0 },
823          { "p2", 0, NULL, 'p' },
824          { "rp2",        0, NULL, 0 },
825          { "scd",        0, NULL, 's' },
# Line 1009 | Line 1032 | cmdline_parser_internal (int argc, char * const *argv,
1032                goto failure;
1033            
1034            }
1035 +          /* slab width (dz).  */
1036 +          else if (strcmp (long_options[option_index].name, "dz") == 0)
1037 +          {
1038 +          
1039 +          
1040 +            if (update_arg( (void *)&(args_info->dz_arg),
1041 +                 &(args_info->dz_orig), &(args_info->dz_given),
1042 +                &(local_args_info.dz_given), optarg, 0, 0, ARG_DOUBLE,
1043 +                check_ambiguity, override, 0, 0,
1044 +                "dz", '-',
1045 +                additional_error))
1046 +              goto failure;
1047 +          
1048 +          }
1049            /* maximum length (Defaults to 1/2 smallest length of first frame).  */
1050            else if (strcmp (long_options[option_index].name, "length") == 0)
1051            {
# Line 1023 | Line 1060 | cmdline_parser_internal (int argc, char * const *argv,
1060                goto failure;
1061            
1062            }
1063 +          /* maximum length (Defaults to 1/2 smallest length of first frame).  */
1064 +          else if (strcmp (long_options[option_index].name, "zlength") == 0)
1065 +          {
1066 +          
1067 +          
1068 +            if (update_arg( (void *)&(args_info->zlength_arg),
1069 +                 &(args_info->zlength_orig), &(args_info->zlength_given),
1070 +                &(local_args_info.zlength_given), optarg, 0, 0, ARG_DOUBLE,
1071 +                check_ambiguity, override, 0, 0,
1072 +                "zlength", '-',
1073 +                additional_error))
1074 +              goto failure;
1075 +          
1076 +          }
1077            /* select the first stuntdouble set.  */
1078            else if (strcmp (long_options[option_index].name, "sele1") == 0)
1079            {
# Line 1302 | Line 1353 | cmdline_parser_internal (int argc, char * const *argv,
1353                goto failure;
1354            
1355            }
1356 +          /* 2D g(r) (Slab width --dz must be specified).  */
1357 +          else if (strcmp (long_options[option_index].name, "twodgofr") == 0)
1358 +          {
1359 +          
1360 +            if (args_info->staticProps_group_counter && override)
1361 +              reset_group_staticProps (args_info);
1362 +            args_info->staticProps_group_counter += 1;
1363 +          
1364 +            if (update_arg( 0 ,
1365 +                 0 , &(args_info->twodgofr_given),
1366 +                &(local_args_info.twodgofr_given), optarg, 0, 0, ARG_NO,
1367 +                check_ambiguity, override, 0, 0,
1368 +                "twodgofr", '-',
1369 +                additional_error))
1370 +              goto failure;
1371 +          
1372 +          }
1373            /* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1374            else if (strcmp (long_options[option_index].name, "rp2") == 0)
1375            {

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines