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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 1039 by gezelter, Tue Sep 19 21:14:11 2006 UTC vs.
Revision 1052 by gezelter, Tue Sep 26 01:30:32 2006 UTC

# Line 43 | Line 43 | void clear_given (struct gengetopt_args_info *args_inf
43    args_info->input_given = 0 ;
44    args_info->output_given = 0 ;
45    args_info->step_given = 0 ;
46 <  args_info->nrbins_given = 0 ;
46 >  args_info->nbins_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 ;
51    args_info->rcut_given = 0 ;
52    args_info->zoffset_given = 0 ;
53    args_info->sele1_given = 0 ;
# Line 82 | Line 81 | void clear_args (struct gengetopt_args_info *args_info
81    args_info->output_orig = NULL;
82    args_info->step_arg = 1;
83    args_info->step_orig = NULL;
84 <  args_info->nrbins_arg = 100;
85 <  args_info->nrbins_orig = NULL;
84 >  args_info->nbins_arg = 100;
85 >  args_info->nbins_orig = NULL;
86    args_info->nbins_x_arg = 100;
87    args_info->nbins_x_orig = NULL;
88    args_info->nbins_y_arg = 100;
# Line 91 | Line 90 | void clear_args (struct gengetopt_args_info *args_info
90    args_info->nanglebins_arg = 50;
91    args_info->nanglebins_orig = NULL;
92    args_info->length_orig = NULL;
94 –  args_info->LegendreL_orig = NULL;
93    args_info->rcut_orig = NULL;
94    args_info->zoffset_arg = 0;
95    args_info->zoffset_orig = NULL;
# Line 126 | Line 124 | cmdline_parser_print_help (void)
124    printf("%s\n","  -i, --input=filename          input dump file");
125    printf("%s\n","  -o, --output=filename         output file name");
126    printf("%s\n","  -n, --step=INT                process every n frame  (default=`1')");
127 <  printf("%s\n","  -r, --nrbins=INT              number of bins for distance  (default=`100')");
127 >  printf("%s\n","  -b, --nbins=INT               number of bins (general purpose)  \n                                  (default=`100')");
128    printf("%s\n","  -x, --nbins_x=INT             number of bins in x axis  (default=`100')");
129    printf("%s\n","  -y, --nbins_y=INT             number of bins in y axis  (default=`100')");
130    printf("%s\n","  -a, --nanglebins=INT          number of bins for cos(angle)  (default=`50')");
131    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)");
132    printf("%s\n","  -c, --rcut=DOUBLE             cutoff radius (rcut)");
133    printf("%s\n","  -z, --zoffset=DOUBLE          Where to set the zero for the slab_density \n                                  calculation  (default=`0')");
134    printf("%s\n","      --sele1=selection script  select the first stuntdouble set");
# Line 142 | Line 139 | cmdline_parser_print_help (void)
139    printf("%s\n","      --begin=INT               begin internal index");
140    printf("%s\n","      --end=INT                 end internal index");
141    printf("%s\n","\n Group: staticProps\n   an option of this group is required");
142 <  printf("%s\n","  -b, --bo                      bond order parameter (--rcut and --LegendreL \n                                  must be specified");
142 >  printf("%s\n","      --bo                      bond order parameter (--rcut must be specified");
143    printf("%s\n","  -g, --gofr                    g(r)");
144    printf("%s\n","      --r_theta                 g(r, cos(theta))");
145    printf("%s\n","      --r_omega                 g(r, cos(omega))");
# Line 193 | Line 190 | cmdline_parser_release (struct gengetopt_args_info *ar
190        free (args_info->step_orig); /* free previous argument */
191        args_info->step_orig = 0;
192      }
193 <  if (args_info->nrbins_orig)
193 >  if (args_info->nbins_orig)
194      {
195 <      free (args_info->nrbins_orig); /* free previous argument */
196 <      args_info->nrbins_orig = 0;
195 >      free (args_info->nbins_orig); /* free previous argument */
196 >      args_info->nbins_orig = 0;
197      }
198    if (args_info->nbins_x_orig)
199      {
# Line 218 | Line 215 | cmdline_parser_release (struct gengetopt_args_info *ar
215        free (args_info->length_orig); /* free previous argument */
216        args_info->length_orig = 0;
217      }
221 –  if (args_info->LegendreL_orig)
222 –    {
223 –      free (args_info->LegendreL_orig); /* free previous argument */
224 –      args_info->LegendreL_orig = 0;
225 –    }
218    if (args_info->rcut_orig)
219      {
220        free (args_info->rcut_orig); /* free previous argument */
# Line 338 | Line 330 | cmdline_parser_file_save(const char *filename, struct
330        fprintf(outfile, "%s\n", "step");
331      }
332    }
333 <  if (args_info->nrbins_given) {
334 <    if (args_info->nrbins_orig) {
335 <      fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig);
333 >  if (args_info->nbins_given) {
334 >    if (args_info->nbins_orig) {
335 >      fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig);
336      } else {
337 <      fprintf(outfile, "%s\n", "nrbins");
337 >      fprintf(outfile, "%s\n", "nbins");
338      }
339    }
340    if (args_info->nbins_x_given) {
# Line 373 | Line 365 | cmdline_parser_file_save(const char *filename, struct
365        fprintf(outfile, "%s\n", "length");
366      }
367    }
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 –  }
368    if (args_info->rcut_given) {
369      if (args_info->rcut_orig) {
370        fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig);
# Line 622 | Line 607 | cmdline_parser_internal (int argc, char * const *argv,
607          { "input",      1, NULL, 'i' },
608          { "output",     1, NULL, 'o' },
609          { "step",       1, NULL, 'n' },
610 <        { "nrbins",     1, NULL, 'r' },
610 >        { "nbins",      1, NULL, 'b' },
611          { "nbins_x",    1, NULL, 'x' },
612          { "nbins_y",    1, NULL, 'y' },
613          { "nanglebins", 1, NULL, 'a' },
614          { "length",     1, NULL, 0 },
630 –        { "LegendreL",  1, NULL, 'l' },
615          { "rcut",       1, NULL, 'c' },
616          { "zoffset",    1, NULL, 'z' },
617          { "sele1",      1, NULL, 0 },
# Line 637 | Line 621 | cmdline_parser_internal (int argc, char * const *argv,
621          { "molname",    1, NULL, 0 },
622          { "begin",      1, NULL, 0 },
623          { "end",        1, NULL, 0 },
624 <        { "bo", 0, NULL, 'b' },
624 >        { "bo", 0, NULL, 0 },
625          { "gofr",       0, NULL, 'g' },
626          { "r_theta",    0, NULL, 0 },
627          { "r_omega",    0, NULL, 0 },
# Line 653 | Line 637 | cmdline_parser_internal (int argc, char * const *argv,
637        };
638  
639        stop_char = 0;
640 <      c = getopt_long (argc, argv, "hVi:o:n:r:x:y:a:l:c:z:bgpsd", long_options, &option_index);
640 >      c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index);
641  
642        if (c == -1) break;       /* Exit from `while (1)' loop.  */
643  
# Line 725 | Line 709 | cmdline_parser_internal (int argc, char * const *argv,
709            args_info->step_orig = gengetopt_strdup (optarg);
710            break;
711  
712 <        case 'r':       /* number of bins for distance.  */
713 <          if (local_args_info.nrbins_given)
712 >        case 'b':       /* number of bins (general purpose).  */
713 >          if (local_args_info.nbins_given)
714              {
715 <              fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
715 >              fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
716                goto failure;
717              }
718 <          if (args_info->nrbins_given && ! override)
718 >          if (args_info->nbins_given && ! override)
719              continue;
720 <          local_args_info.nrbins_given = 1;
721 <          args_info->nrbins_given = 1;
722 <          args_info->nrbins_arg = strtol (optarg, &stop_char, 0);
720 >          local_args_info.nbins_given = 1;
721 >          args_info->nbins_given = 1;
722 >          args_info->nbins_arg = strtol (optarg, &stop_char, 0);
723            if (!(stop_char && *stop_char == '\0')) {
724              fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg);
725              goto failure;
726            }
727 <          if (args_info->nrbins_orig)
728 <            free (args_info->nrbins_orig); /* free previous string */
729 <          args_info->nrbins_orig = gengetopt_strdup (optarg);
727 >          if (args_info->nbins_orig)
728 >            free (args_info->nbins_orig); /* free previous string */
729 >          args_info->nbins_orig = gengetopt_strdup (optarg);
730            break;
731  
732          case 'x':       /* number of bins in x axis.  */
# Line 805 | Line 789 | cmdline_parser_internal (int argc, char * const *argv,
789            args_info->nanglebins_orig = gengetopt_strdup (optarg);
790            break;
791  
808 –        case 'l':       /* Order of Legendre Polynomial (used for Bond Order calculations).  */
809 –          if (local_args_info.LegendreL_given)
810 –            {
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->LegendreL_given && ! override)
815 –            continue;
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->LegendreL_orig)
824 –            free (args_info->LegendreL_orig); /* free previous string */
825 –          args_info->LegendreL_orig = gengetopt_strdup (optarg);
826 –          break;
827 –
792          case 'c':       /* cutoff radius (rcut).  */
793            if (local_args_info.rcut_given)
794              {
# Line 863 | Line 827 | cmdline_parser_internal (int argc, char * const *argv,
827            if (args_info->zoffset_orig)
828              free (args_info->zoffset_orig); /* free previous string */
829            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;
830            break;
831  
832          case 'g':       /* g(r).  */
# Line 1099 | Line 1048 | cmdline_parser_internal (int argc, char * const *argv,
1048              if (args_info->end_orig)
1049                free (args_info->end_orig); /* free previous string */
1050              args_info->end_orig = gengetopt_strdup (optarg);
1051 +          }
1052 +          /* bond order parameter (--rcut must be specified.  */
1053 +          else if (strcmp (long_options[option_index].name, "bo") == 0)
1054 +          {
1055 +            if (local_args_info.bo_given)
1056 +              {
1057 +                fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : ""));
1058 +                goto failure;
1059 +              }
1060 +            if (args_info->bo_given && ! override)
1061 +              continue;
1062 +            local_args_info.bo_given = 1;
1063 +            args_info->bo_given = 1;
1064 +            if (args_info->staticProps_group_counter && override)
1065 +              reset_group_staticProps (args_info);
1066 +            args_info->staticProps_group_counter += 1;
1067 +            break;
1068            }
1069            /* g(r, cos(theta)).  */
1070            else if (strcmp (long_options[option_index].name, "r_theta") == 0)

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