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root/OpenMD/trunk/src/applications/staticProps/StaticPropsCmd.c
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Comparing trunk/src/applications/staticProps/StaticPropsCmd.c (file contents):
Revision 929 by gezelter, Tue Apr 11 15:33:27 2006 UTC vs.
Revision 1039 by gezelter, Tue Sep 19 21:14:11 2006 UTC

# Line 44 | Line 44 | void clear_given (struct gengetopt_args_info *args_inf
44    args_info->output_given = 0 ;
45    args_info->step_given = 0 ;
46    args_info->nrbins_given = 0 ;
47 +  args_info->nbins_x_given = 0 ;
48 +  args_info->nbins_y_given = 0 ;
49    args_info->nanglebins_given = 0 ;
50    args_info->length_given = 0 ;
51 +  args_info->LegendreL_given = 0 ;
52 +  args_info->rcut_given = 0 ;
53    args_info->zoffset_given = 0 ;
54    args_info->sele1_given = 0 ;
55    args_info->sele2_given = 0 ;
# Line 54 | Line 58 | void clear_given (struct gengetopt_args_info *args_inf
58    args_info->molname_given = 0 ;
59    args_info->begin_given = 0 ;
60    args_info->end_given = 0 ;
61 +  args_info->bo_given = 0 ;
62    args_info->gofr_given = 0 ;
63    args_info->r_theta_given = 0 ;
64    args_info->r_omega_given = 0 ;
65    args_info->theta_omega_given = 0 ;
66    args_info->gxyz_given = 0 ;
67    args_info->p2_given = 0 ;
68 +  args_info->rp2_given = 0 ;
69    args_info->scd_given = 0 ;
70    args_info->density_given = 0 ;
71    args_info->slab_density_given = 0 ;
72 +  args_info->hxy_given = 0 ;
73    args_info->staticProps_group_counter = 0 ;
74   }
75  
# Line 77 | Line 84 | void clear_args (struct gengetopt_args_info *args_info
84    args_info->step_orig = NULL;
85    args_info->nrbins_arg = 100;
86    args_info->nrbins_orig = NULL;
87 +  args_info->nbins_x_arg = 100;
88 +  args_info->nbins_x_orig = NULL;
89 +  args_info->nbins_y_arg = 100;
90 +  args_info->nbins_y_orig = NULL;
91    args_info->nanglebins_arg = 50;
92    args_info->nanglebins_orig = NULL;
93    args_info->length_orig = NULL;
94 +  args_info->LegendreL_orig = NULL;
95 +  args_info->rcut_orig = NULL;
96    args_info->zoffset_arg = 0;
97    args_info->zoffset_orig = NULL;
98    args_info->sele1_arg = NULL;
# Line 114 | Line 127 | cmdline_parser_print_help (void)
127    printf("%s\n","  -o, --output=filename         output file name");
128    printf("%s\n","  -n, --step=INT                process every n frame  (default=`1')");
129    printf("%s\n","  -r, --nrbins=INT              number of bins for distance  (default=`100')");
130 +  printf("%s\n","  -x, --nbins_x=INT             number of bins in x axis  (default=`100')");
131 +  printf("%s\n","  -y, --nbins_y=INT             number of bins in y axis  (default=`100')");
132    printf("%s\n","  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')");
133 <  printf("%s\n","  -l, --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)");
133 >  printf("%s\n","      --length=DOUBLE           maximum length (Defaults to 1/2 smallest length \n                                  of first frame)");
134 >  printf("%s\n","  -l, --LegendreL=INT           Order of Legendre Polynomial (used for Bond \n                                  Order calculations)");
135 >  printf("%s\n","  -c, --rcut=DOUBLE             cutoff radius (rcut)");
136    printf("%s\n","  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')");
137    printf("%s\n","      --sele1=selection script  select the first stuntdouble set");
138    printf("%s\n","      --sele2=selection script  select the second stuntdouble set");
139    printf("%s\n","      --sele3=selection script  select the third stuntdouble set");
140    printf("%s\n","      --refsele=selection script\n                                select reference (use and only use with --gxyz)");
141    printf("%s\n","      --molname=STRING          molecule name");
142 <  printf("%s\n","      --begin=INT               begin interanl index");
142 >  printf("%s\n","      --begin=INT               begin internal index");
143    printf("%s\n","      --end=INT                 end internal index");
144    printf("%s\n","\n Group: staticProps\n   an option of this group is required");
145 <  printf("%s\n","      --gofr                    g(r)");
145 >  printf("%s\n","  -b, --bo                      bond order parameter (--rcut and --LegendreL \n                                  must be specified");
146 >  printf("%s\n","  -g, --gofr                    g(r)");
147    printf("%s\n","      --r_theta                 g(r, cos(theta))");
148    printf("%s\n","      --r_omega                 g(r, cos(omega))");
149    printf("%s\n","      --theta_omega             g(cos(theta), cos(omega))");
150    printf("%s\n","      --gxyz                    g(x, y, z)");
151 <  printf("%s\n","      --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)");
152 <  printf("%s\n","      --scd                     scd order parameter(either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)");
153 <  printf("%s\n","      --density                 density plot (--sele1 must be specified)");
154 <  printf("%s\n","      --slab_density            slab density (--sele1 must be specified)");
151 >  printf("%s\n","  -p, --p2                      p2 order parameter (--sele1 and --sele2 must be \n                                  specified)");
152 >  printf("%s\n","      --rp2                     rp2 order parameter (--sele1 and --sele2 must \n                                  be specified)");
153 >  printf("%s\n","  -s, --scd                     scd order parameter (either --sele1, --sele2, \n                                  --sele3 are specified or --molname, --begin, \n                                  --end are specified)");
154 >  printf("%s\n","  -d, --density                 density plot");
155 >  printf("%s\n","      --slab_density            slab density");
156 >  printf("%s\n","      --hxy                     hxy");
157    
158   }
159  
# Line 178 | Line 198 | cmdline_parser_release (struct gengetopt_args_info *ar
198        free (args_info->nrbins_orig); /* free previous argument */
199        args_info->nrbins_orig = 0;
200      }
201 +  if (args_info->nbins_x_orig)
202 +    {
203 +      free (args_info->nbins_x_orig); /* free previous argument */
204 +      args_info->nbins_x_orig = 0;
205 +    }
206 +  if (args_info->nbins_y_orig)
207 +    {
208 +      free (args_info->nbins_y_orig); /* free previous argument */
209 +      args_info->nbins_y_orig = 0;
210 +    }
211    if (args_info->nanglebins_orig)
212      {
213        free (args_info->nanglebins_orig); /* free previous argument */
# Line 187 | Line 217 | cmdline_parser_release (struct gengetopt_args_info *ar
217      {
218        free (args_info->length_orig); /* free previous argument */
219        args_info->length_orig = 0;
220 +    }
221 +  if (args_info->LegendreL_orig)
222 +    {
223 +      free (args_info->LegendreL_orig); /* free previous argument */
224 +      args_info->LegendreL_orig = 0;
225 +    }
226 +  if (args_info->rcut_orig)
227 +    {
228 +      free (args_info->rcut_orig); /* free previous argument */
229 +      args_info->rcut_orig = 0;
230      }
231    if (args_info->zoffset_orig)
232      {
# Line 305 | Line 345 | cmdline_parser_file_save(const char *filename, struct
345        fprintf(outfile, "%s\n", "nrbins");
346      }
347    }
348 +  if (args_info->nbins_x_given) {
349 +    if (args_info->nbins_x_orig) {
350 +      fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig);
351 +    } else {
352 +      fprintf(outfile, "%s\n", "nbins_x");
353 +    }
354 +  }
355 +  if (args_info->nbins_y_given) {
356 +    if (args_info->nbins_y_orig) {
357 +      fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig);
358 +    } else {
359 +      fprintf(outfile, "%s\n", "nbins_y");
360 +    }
361 +  }
362    if (args_info->nanglebins_given) {
363      if (args_info->nanglebins_orig) {
364        fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig);
# Line 319 | Line 373 | cmdline_parser_file_save(const char *filename, struct
373        fprintf(outfile, "%s\n", "length");
374      }
375    }
376 +  if (args_info->LegendreL_given) {
377 +    if (args_info->LegendreL_orig) {
378 +      fprintf(outfile, "%s=\"%s\"\n", "LegendreL", args_info->LegendreL_orig);
379 +    } else {
380 +      fprintf(outfile, "%s\n", "LegendreL");
381 +    }
382 +  }
383 +  if (args_info->rcut_given) {
384 +    if (args_info->rcut_orig) {
385 +      fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig);
386 +    } else {
387 +      fprintf(outfile, "%s\n", "rcut");
388 +    }
389 +  }
390    if (args_info->zoffset_given) {
391      if (args_info->zoffset_orig) {
392        fprintf(outfile, "%s=\"%s\"\n", "zoffset", args_info->zoffset_orig);
# Line 375 | Line 443 | cmdline_parser_file_save(const char *filename, struct
443        fprintf(outfile, "%s\n", "end");
444      }
445    }
446 +  if (args_info->bo_given) {
447 +    fprintf(outfile, "%s\n", "bo");
448 +  }
449    if (args_info->gofr_given) {
450      fprintf(outfile, "%s\n", "gofr");
451    }
# Line 393 | Line 464 | cmdline_parser_file_save(const char *filename, struct
464    if (args_info->p2_given) {
465      fprintf(outfile, "%s\n", "p2");
466    }
467 +  if (args_info->rp2_given) {
468 +    fprintf(outfile, "%s\n", "rp2");
469 +  }
470    if (args_info->scd_given) {
471      fprintf(outfile, "%s\n", "scd");
472    }
# Line 402 | Line 476 | cmdline_parser_file_save(const char *filename, struct
476    if (args_info->slab_density_given) {
477      fprintf(outfile, "%s\n", "slab_density");
478    }
479 +  if (args_info->hxy_given) {
480 +    fprintf(outfile, "%s\n", "hxy");
481 +  }
482    
483    fclose (outfile);
484  
# Line 441 | Line 518 | reset_group_staticProps(struct gengetopt_args_info *ar
518    if (! args_info->staticProps_group_counter)
519      return;
520    
521 +  args_info->bo_given = 0 ;
522    args_info->gofr_given = 0 ;
523    args_info->r_theta_given = 0 ;
524    args_info->r_omega_given = 0 ;
525    args_info->theta_omega_given = 0 ;
526    args_info->gxyz_given = 0 ;
527    args_info->p2_given = 0 ;
528 +  args_info->rp2_given = 0 ;
529    args_info->scd_given = 0 ;
530    args_info->density_given = 0 ;
531    args_info->slab_density_given = 0 ;
532 +  args_info->hxy_given = 0 ;
533  
534    args_info->staticProps_group_counter = 0;
535   }
# Line 543 | Line 623 | cmdline_parser_internal (int argc, char * const *argv,
623          { "output",     1, NULL, 'o' },
624          { "step",       1, NULL, 'n' },
625          { "nrbins",     1, NULL, 'r' },
626 +        { "nbins_x",    1, NULL, 'x' },
627 +        { "nbins_y",    1, NULL, 'y' },
628          { "nanglebins", 1, NULL, 'a' },
629 <        { "length",     1, NULL, 'l' },
629 >        { "length",     1, NULL, 0 },
630 >        { "LegendreL",  1, NULL, 'l' },
631 >        { "rcut",       1, NULL, 'c' },
632          { "zoffset",    1, NULL, 'z' },
633          { "sele1",      1, NULL, 0 },
634          { "sele2",      1, NULL, 0 },
# Line 553 | Line 637 | cmdline_parser_internal (int argc, char * const *argv,
637          { "molname",    1, NULL, 0 },
638          { "begin",      1, NULL, 0 },
639          { "end",        1, NULL, 0 },
640 <        { "gofr",       0, NULL, 0 },
640 >        { "bo", 0, NULL, 'b' },
641 >        { "gofr",       0, NULL, 'g' },
642          { "r_theta",    0, NULL, 0 },
643          { "r_omega",    0, NULL, 0 },
644          { "theta_omega",        0, NULL, 0 },
645          { "gxyz",       0, NULL, 0 },
646 <        { "p2", 0, NULL, 0 },
647 <        { "scd",        0, NULL, 0 },
648 <        { "density",    0, NULL, 0 },
646 >        { "p2", 0, NULL, 'p' },
647 >        { "rp2",        0, NULL, 0 },
648 >        { "scd",        0, NULL, 's' },
649 >        { "density",    0, NULL, 'd' },
650          { "slab_density",       0, NULL, 0 },
651 +        { "hxy",        0, NULL, 0 },
652          { NULL, 0, NULL, 0 }
653        };
654  
655        stop_char = 0;
656 <      c = getopt_long (argc, argv, "hVi:o:n:r:a:l:z:", long_options, &option_index);
656 >      c = getopt_long (argc, argv, "hVi:o:n:r:x:y:a:l:c:z:bgpsd", long_options, &option_index);
657  
658        if (c == -1) break;       /* Exit from `while (1)' loop.  */
659  
# Line 658 | Line 745 | cmdline_parser_internal (int argc, char * const *argv,
745            args_info->nrbins_orig = gengetopt_strdup (optarg);
746            break;
747  
748 +        case 'x':       /* number of bins in x axis.  */
749 +          if (local_args_info.nbins_x_given)
750 +            {
751 +              fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
752 +              goto failure;
753 +            }
754 +          if (args_info->nbins_x_given && ! override)
755 +            continue;
756 +          local_args_info.nbins_x_given = 1;
757 +          args_info->nbins_x_given = 1;
758 +          args_info->nbins_x_arg = strtol (optarg, &stop_char, 0);
759 +          if (!(stop_char && *stop_char == '\0')) {
760 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
761 +            goto failure;
762 +          }
763 +          if (args_info->nbins_x_orig)
764 +            free (args_info->nbins_x_orig); /* free previous string */
765 +          args_info->nbins_x_orig = gengetopt_strdup (optarg);
766 +          break;
767 +
768 +        case 'y':       /* number of bins in y axis.  */
769 +          if (local_args_info.nbins_y_given)
770 +            {
771 +              fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
772 +              goto failure;
773 +            }
774 +          if (args_info->nbins_y_given && ! override)
775 +            continue;
776 +          local_args_info.nbins_y_given = 1;
777 +          args_info->nbins_y_given = 1;
778 +          args_info->nbins_y_arg = strtol (optarg, &stop_char, 0);
779 +          if (!(stop_char && *stop_char == '\0')) {
780 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
781 +            goto failure;
782 +          }
783 +          if (args_info->nbins_y_orig)
784 +            free (args_info->nbins_y_orig); /* free previous string */
785 +          args_info->nbins_y_orig = gengetopt_strdup (optarg);
786 +          break;
787 +
788          case 'a':       /* number of bins for cos(angle).  */
789            if (local_args_info.nanglebins_given)
790              {
# Line 678 | Line 805 | cmdline_parser_internal (int argc, char * const *argv,
805            args_info->nanglebins_orig = gengetopt_strdup (optarg);
806            break;
807  
808 <        case 'l':       /* maximum length (Defaults to 1/2 smallest length of first frame).  */
809 <          if (local_args_info.length_given)
808 >        case 'l':       /* Order of Legendre Polynomial (used for Bond Order calculations).  */
809 >          if (local_args_info.LegendreL_given)
810              {
811 <              fprintf (stderr, "%s: `--length' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
811 >              fprintf (stderr, "%s: `--LegendreL' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
812                goto failure;
813              }
814 <          if (args_info->length_given && ! override)
814 >          if (args_info->LegendreL_given && ! override)
815              continue;
816 <          local_args_info.length_given = 1;
817 <          args_info->length_given = 1;
818 <          args_info->length_arg = strtod (optarg, &stop_char);
816 >          local_args_info.LegendreL_given = 1;
817 >          args_info->LegendreL_given = 1;
818 >          args_info->LegendreL_arg = strtol (optarg, &stop_char, 0);
819            if (!(stop_char && *stop_char == '\0')) {
820              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
821              goto failure;
822            }
823 <          if (args_info->length_orig)
824 <            free (args_info->length_orig); /* free previous string */
825 <          args_info->length_orig = gengetopt_strdup (optarg);
823 >          if (args_info->LegendreL_orig)
824 >            free (args_info->LegendreL_orig); /* free previous string */
825 >          args_info->LegendreL_orig = gengetopt_strdup (optarg);
826            break;
827  
828 +        case 'c':       /* cutoff radius (rcut).  */
829 +          if (local_args_info.rcut_given)
830 +            {
831 +              fprintf (stderr, "%s: `--rcut' (`-c') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
832 +              goto failure;
833 +            }
834 +          if (args_info->rcut_given && ! override)
835 +            continue;
836 +          local_args_info.rcut_given = 1;
837 +          args_info->rcut_given = 1;
838 +          args_info->rcut_arg = strtod (optarg, &stop_char);
839 +          if (!(stop_char && *stop_char == '\0')) {
840 +            fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
841 +            goto failure;
842 +          }
843 +          if (args_info->rcut_orig)
844 +            free (args_info->rcut_orig); /* free previous string */
845 +          args_info->rcut_orig = gengetopt_strdup (optarg);
846 +          break;
847 +
848          case 'z':       /* Where to set the zero for the slab_density calculation.  */
849            if (local_args_info.zoffset_given)
850              {
# Line 718 | Line 865 | cmdline_parser_internal (int argc, char * const *argv,
865            args_info->zoffset_orig = gengetopt_strdup (optarg);
866            break;
867  
868 +        case 'b':       /* bond order parameter (--rcut and --LegendreL must be specified.  */
869 +          if (local_args_info.bo_given)
870 +            {
871 +              fprintf (stderr, "%s: `--bo' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
872 +              goto failure;
873 +            }
874 +          if (args_info->bo_given && ! override)
875 +            continue;
876 +          local_args_info.bo_given = 1;
877 +          args_info->bo_given = 1;
878 +          if (args_info->staticProps_group_counter && override)
879 +            reset_group_staticProps (args_info);
880 +          args_info->staticProps_group_counter += 1;
881 +          break;
882  
883 +        case 'g':       /* g(r).  */
884 +          if (local_args_info.gofr_given)
885 +            {
886 +              fprintf (stderr, "%s: `--gofr' (`-g') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
887 +              goto failure;
888 +            }
889 +          if (args_info->gofr_given && ! override)
890 +            continue;
891 +          local_args_info.gofr_given = 1;
892 +          args_info->gofr_given = 1;
893 +          if (args_info->staticProps_group_counter && override)
894 +            reset_group_staticProps (args_info);
895 +          args_info->staticProps_group_counter += 1;
896 +          break;
897 +
898 +        case 'p':       /* p2 order parameter (--sele1 and --sele2 must be specified).  */
899 +          if (local_args_info.p2_given)
900 +            {
901 +              fprintf (stderr, "%s: `--p2' (`-p') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
902 +              goto failure;
903 +            }
904 +          if (args_info->p2_given && ! override)
905 +            continue;
906 +          local_args_info.p2_given = 1;
907 +          args_info->p2_given = 1;
908 +          if (args_info->staticProps_group_counter && override)
909 +            reset_group_staticProps (args_info);
910 +          args_info->staticProps_group_counter += 1;
911 +          break;
912 +
913 +        case 's':       /* scd order parameter (either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
914 +          if (local_args_info.scd_given)
915 +            {
916 +              fprintf (stderr, "%s: `--scd' (`-s') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
917 +              goto failure;
918 +            }
919 +          if (args_info->scd_given && ! override)
920 +            continue;
921 +          local_args_info.scd_given = 1;
922 +          args_info->scd_given = 1;
923 +          if (args_info->staticProps_group_counter && override)
924 +            reset_group_staticProps (args_info);
925 +          args_info->staticProps_group_counter += 1;
926 +          break;
927 +
928 +        case 'd':       /* density plot.  */
929 +          if (local_args_info.density_given)
930 +            {
931 +              fprintf (stderr, "%s: `--density' (`-d') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
932 +              goto failure;
933 +            }
934 +          if (args_info->density_given && ! override)
935 +            continue;
936 +          local_args_info.density_given = 1;
937 +          args_info->density_given = 1;
938 +          if (args_info->staticProps_group_counter && override)
939 +            reset_group_staticProps (args_info);
940 +          args_info->staticProps_group_counter += 1;
941 +          break;
942 +
943 +
944          case 0: /* Long option with no short option */
945 +          /* maximum length (Defaults to 1/2 smallest length of first frame).  */
946 +          if (strcmp (long_options[option_index].name, "length") == 0)
947 +          {
948 +            if (local_args_info.length_given)
949 +              {
950 +                fprintf (stderr, "%s: `--length' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
951 +                goto failure;
952 +              }
953 +            if (args_info->length_given && ! override)
954 +              continue;
955 +            local_args_info.length_given = 1;
956 +            args_info->length_given = 1;
957 +            args_info->length_arg = strtod (optarg, &stop_char);
958 +            if (!(stop_char && *stop_char == '\0')) {
959 +              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
960 +              goto failure;
961 +            }
962 +            if (args_info->length_orig)
963 +              free (args_info->length_orig); /* free previous string */
964 +            args_info->length_orig = gengetopt_strdup (optarg);
965 +          }
966            /* select the first stuntdouble set.  */
967 <          if (strcmp (long_options[option_index].name, "sele1") == 0)
967 >          else if (strcmp (long_options[option_index].name, "sele1") == 0)
968            {
969              if (local_args_info.sele1_given)
970                {
# Line 815 | Line 1058 | cmdline_parser_internal (int argc, char * const *argv,
1058                free (args_info->molname_orig); /* free previous string */
1059              args_info->molname_orig = gengetopt_strdup (optarg);
1060            }
1061 <          /* begin interanl index.  */
1061 >          /* begin internal index.  */
1062            else if (strcmp (long_options[option_index].name, "begin") == 0)
1063            {
1064              if (local_args_info.begin_given)
# Line 857 | Line 1100 | cmdline_parser_internal (int argc, char * const *argv,
1100                free (args_info->end_orig); /* free previous string */
1101              args_info->end_orig = gengetopt_strdup (optarg);
1102            }
860 –          /* g(r).  */
861 –          else if (strcmp (long_options[option_index].name, "gofr") == 0)
862 –          {
863 –            if (local_args_info.gofr_given)
864 –              {
865 –                fprintf (stderr, "%s: `--gofr' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
866 –                goto failure;
867 –              }
868 –            if (args_info->gofr_given && ! override)
869 –              continue;
870 –            local_args_info.gofr_given = 1;
871 –            args_info->gofr_given = 1;
872 –            if (args_info->staticProps_group_counter && override)
873 –              reset_group_staticProps (args_info);
874 –            args_info->staticProps_group_counter += 1;
875 –            break;
876 –          }
1103            /* g(r, cos(theta)).  */
1104            else if (strcmp (long_options[option_index].name, "r_theta") == 0)
1105            {
# Line 942 | Line 1168 | cmdline_parser_internal (int argc, char * const *argv,
1168              args_info->staticProps_group_counter += 1;
1169              break;
1170            }
1171 <          /* p2 order parameter (--sele1 and --sele2 must be specified).  */
1172 <          else if (strcmp (long_options[option_index].name, "p2") == 0)
1171 >          /* rp2 order parameter (--sele1 and --sele2 must be specified).  */
1172 >          else if (strcmp (long_options[option_index].name, "rp2") == 0)
1173            {
1174 <            if (local_args_info.p2_given)
1174 >            if (local_args_info.rp2_given)
1175                {
1176 <                fprintf (stderr, "%s: `--p2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1176 >                fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1177                  goto failure;
1178                }
1179 <            if (args_info->p2_given && ! override)
1179 >            if (args_info->rp2_given && ! override)
1180                continue;
1181 <            local_args_info.p2_given = 1;
1182 <            args_info->p2_given = 1;
957 <            if (args_info->staticProps_group_counter && override)
958 <              reset_group_staticProps (args_info);
959 <            args_info->staticProps_group_counter += 1;
960 <            break;
961 <          }
962 <          /* scd order parameter(either --sele1, --sele2, --sele3 are specified or --molname, --begin, --end are specified).  */
963 <          else if (strcmp (long_options[option_index].name, "scd") == 0)
964 <          {
965 <            if (local_args_info.scd_given)
966 <              {
967 <                fprintf (stderr, "%s: `--scd' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
968 <                goto failure;
969 <              }
970 <            if (args_info->scd_given && ! override)
971 <              continue;
972 <            local_args_info.scd_given = 1;
973 <            args_info->scd_given = 1;
1181 >            local_args_info.rp2_given = 1;
1182 >            args_info->rp2_given = 1;
1183              if (args_info->staticProps_group_counter && override)
1184                reset_group_staticProps (args_info);
1185              args_info->staticProps_group_counter += 1;
1186              break;
1187            }
1188 <          /* density plot (--sele1 must be specified).  */
1189 <          else if (strcmp (long_options[option_index].name, "density") == 0)
1188 >          /* slab density.  */
1189 >          else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1190            {
1191 <            if (local_args_info.density_given)
1191 >            if (local_args_info.slab_density_given)
1192                {
1193 <                fprintf (stderr, "%s: `--density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1193 >                fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1194                  goto failure;
1195                }
1196 <            if (args_info->density_given && ! override)
1196 >            if (args_info->slab_density_given && ! override)
1197                continue;
1198 <            local_args_info.density_given = 1;
1199 <            args_info->density_given = 1;
1198 >            local_args_info.slab_density_given = 1;
1199 >            args_info->slab_density_given = 1;
1200              if (args_info->staticProps_group_counter && override)
1201                reset_group_staticProps (args_info);
1202              args_info->staticProps_group_counter += 1;
1203              break;
1204            }
1205 <          /* slab density (--sele1 must be specified).  */
1206 <          else if (strcmp (long_options[option_index].name, "slab_density") == 0)
1205 >          /* hxy.  */
1206 >          else if (strcmp (long_options[option_index].name, "hxy") == 0)
1207            {
1208 <            if (local_args_info.slab_density_given)
1208 >            if (local_args_info.hxy_given)
1209                {
1210 <                fprintf (stderr, "%s: `--slab_density' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1210 >                fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1211                  goto failure;
1212                }
1213 <            if (args_info->slab_density_given && ! override)
1213 >            if (args_info->hxy_given && ! override)
1214                continue;
1215 <            local_args_info.slab_density_given = 1;
1216 <            args_info->slab_density_given = 1;
1215 >            local_args_info.hxy_given = 1;
1216 >            args_info->hxy_given = 1;
1217              if (args_info->staticProps_group_counter && override)
1218                reset_group_staticProps (args_info);
1219              args_info->staticProps_group_counter += 1;

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