--- trunk/src/applications/staticProps/StaticPropsCmd.c 2006/09/19 21:14:11 1039 +++ trunk/src/applications/staticProps/StaticPropsCmd.c 2006/09/26 01:30:32 1052 @@ -43,12 +43,11 @@ void clear_given (struct gengetopt_args_info *args_inf args_info->input_given = 0 ; args_info->output_given = 0 ; args_info->step_given = 0 ; - args_info->nrbins_given = 0 ; + args_info->nbins_given = 0 ; args_info->nbins_x_given = 0 ; args_info->nbins_y_given = 0 ; args_info->nanglebins_given = 0 ; args_info->length_given = 0 ; - args_info->LegendreL_given = 0 ; args_info->rcut_given = 0 ; args_info->zoffset_given = 0 ; args_info->sele1_given = 0 ; @@ -82,8 +81,8 @@ void clear_args (struct gengetopt_args_info *args_info args_info->output_orig = NULL; args_info->step_arg = 1; args_info->step_orig = NULL; - args_info->nrbins_arg = 100; - args_info->nrbins_orig = NULL; + args_info->nbins_arg = 100; + args_info->nbins_orig = NULL; args_info->nbins_x_arg = 100; args_info->nbins_x_orig = NULL; args_info->nbins_y_arg = 100; @@ -91,7 +90,6 @@ void clear_args (struct gengetopt_args_info *args_info args_info->nanglebins_arg = 50; args_info->nanglebins_orig = NULL; args_info->length_orig = NULL; - args_info->LegendreL_orig = NULL; args_info->rcut_orig = NULL; args_info->zoffset_arg = 0; args_info->zoffset_orig = NULL; @@ -126,12 +124,11 @@ cmdline_parser_print_help (void) printf("%s\n"," -i, --input=filename input dump file"); printf("%s\n"," -o, --output=filename output file name"); printf("%s\n"," -n, --step=INT process every n frame (default=`1')"); - printf("%s\n"," -r, --nrbins=INT number of bins for distance (default=`100')"); + printf("%s\n"," -b, --nbins=INT number of bins (general purpose) \n (default=`100')"); printf("%s\n"," -x, --nbins_x=INT number of bins in x axis (default=`100')"); printf("%s\n"," -y, --nbins_y=INT number of bins in y axis (default=`100')"); printf("%s\n"," -a, --nanglebins=INT number of bins for cos(angle) (default=`50')"); printf("%s\n"," --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)"); - printf("%s\n"," -l, --LegendreL=INT Order of Legendre Polynomial (used for Bond \n Order calculations)"); printf("%s\n"," -c, --rcut=DOUBLE cutoff radius (rcut)"); printf("%s\n"," -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')"); printf("%s\n"," --sele1=selection script select the first stuntdouble set"); @@ -142,7 +139,7 @@ cmdline_parser_print_help (void) printf("%s\n"," --begin=INT begin internal index"); printf("%s\n"," --end=INT end internal index"); printf("%s\n","\n Group: staticProps\n an option of this group is required"); - printf("%s\n"," -b, --bo bond order parameter (--rcut and --LegendreL \n must be specified"); + printf("%s\n"," --bo bond order parameter (--rcut must be specified"); printf("%s\n"," -g, --gofr g(r)"); printf("%s\n"," --r_theta g(r, cos(theta))"); printf("%s\n"," --r_omega g(r, cos(omega))"); @@ -193,10 +190,10 @@ cmdline_parser_release (struct gengetopt_args_info *ar free (args_info->step_orig); /* free previous argument */ args_info->step_orig = 0; } - if (args_info->nrbins_orig) + if (args_info->nbins_orig) { - free (args_info->nrbins_orig); /* free previous argument */ - args_info->nrbins_orig = 0; + free (args_info->nbins_orig); /* free previous argument */ + args_info->nbins_orig = 0; } if (args_info->nbins_x_orig) { @@ -218,11 +215,6 @@ cmdline_parser_release (struct gengetopt_args_info *ar free (args_info->length_orig); /* free previous argument */ args_info->length_orig = 0; } - if (args_info->LegendreL_orig) - { - free (args_info->LegendreL_orig); /* free previous argument */ - args_info->LegendreL_orig = 0; - } if (args_info->rcut_orig) { free (args_info->rcut_orig); /* free previous argument */ @@ -338,11 +330,11 @@ cmdline_parser_file_save(const char *filename, struct fprintf(outfile, "%s\n", "step"); } } - if (args_info->nrbins_given) { - if (args_info->nrbins_orig) { - fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig); + if (args_info->nbins_given) { + if (args_info->nbins_orig) { + fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig); } else { - fprintf(outfile, "%s\n", "nrbins"); + fprintf(outfile, "%s\n", "nbins"); } } if (args_info->nbins_x_given) { @@ -373,13 +365,6 @@ cmdline_parser_file_save(const char *filename, struct fprintf(outfile, "%s\n", "length"); } } - if (args_info->LegendreL_given) { - if (args_info->LegendreL_orig) { - fprintf(outfile, "%s=\"%s\"\n", "LegendreL", args_info->LegendreL_orig); - } else { - fprintf(outfile, "%s\n", "LegendreL"); - } - } if (args_info->rcut_given) { if (args_info->rcut_orig) { fprintf(outfile, "%s=\"%s\"\n", "rcut", args_info->rcut_orig); @@ -622,12 +607,11 @@ cmdline_parser_internal (int argc, char * const *argv, { "input", 1, NULL, 'i' }, { "output", 1, NULL, 'o' }, { "step", 1, NULL, 'n' }, - { "nrbins", 1, NULL, 'r' }, + { "nbins", 1, NULL, 'b' }, { "nbins_x", 1, NULL, 'x' }, { "nbins_y", 1, NULL, 'y' }, { "nanglebins", 1, NULL, 'a' }, { "length", 1, NULL, 0 }, - { "LegendreL", 1, NULL, 'l' }, { "rcut", 1, NULL, 'c' }, { "zoffset", 1, NULL, 'z' }, { "sele1", 1, NULL, 0 }, @@ -637,7 +621,7 @@ cmdline_parser_internal (int argc, char * const *argv, { "molname", 1, NULL, 0 }, { "begin", 1, NULL, 0 }, { "end", 1, NULL, 0 }, - { "bo", 0, NULL, 'b' }, + { "bo", 0, NULL, 0 }, { "gofr", 0, NULL, 'g' }, { "r_theta", 0, NULL, 0 }, { "r_omega", 0, NULL, 0 }, @@ -653,7 +637,7 @@ cmdline_parser_internal (int argc, char * const *argv, }; stop_char = 0; - c = getopt_long (argc, argv, "hVi:o:n:r:x:y:a:l:c:z:bgpsd", long_options, &option_index); + c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:c:z:gpsd", long_options, &option_index); if (c == -1) break; /* Exit from `while (1)' loop. */ @@ -725,24 +709,24 @@ cmdline_parser_internal (int argc, char * const *argv, args_info->step_orig = gengetopt_strdup (optarg); break; - case 'r': /* number of bins for distance. */ - if (local_args_info.nrbins_given) + case 'b': /* number of bins (general purpose). */ + if (local_args_info.nbins_given) { - fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); + fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); goto failure; } - if (args_info->nrbins_given && ! override) + if (args_info->nbins_given && ! override) continue; - local_args_info.nrbins_given = 1; - args_info->nrbins_given = 1; - args_info->nrbins_arg = strtol (optarg, &stop_char, 0); + local_args_info.nbins_given = 1; + args_info->nbins_given = 1; + args_info->nbins_arg = strtol (optarg, &stop_char, 0); if (!(stop_char && *stop_char == '\0')) { fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); goto failure; } - if (args_info->nrbins_orig) - free (args_info->nrbins_orig); /* free previous string */ - args_info->nrbins_orig = gengetopt_strdup (optarg); + if (args_info->nbins_orig) + free (args_info->nbins_orig); /* free previous string */ + args_info->nbins_orig = gengetopt_strdup (optarg); break; case 'x': /* number of bins in x axis. */ @@ -805,26 +789,6 @@ cmdline_parser_internal (int argc, char * const *argv, args_info->nanglebins_orig = gengetopt_strdup (optarg); break; - case 'l': /* Order of Legendre Polynomial (used for Bond Order calculations). */ - if (local_args_info.LegendreL_given) - { - fprintf (stderr, "%s: `--LegendreL' (`-l') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); - goto failure; - } - if (args_info->LegendreL_given && ! override) - continue; - local_args_info.LegendreL_given = 1; - args_info->LegendreL_given = 1; - args_info->LegendreL_arg = strtol (optarg, &stop_char, 0); - if (!(stop_char && *stop_char == '\0')) { - fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); - goto failure; - } - if (args_info->LegendreL_orig) - free (args_info->LegendreL_orig); /* free previous string */ - args_info->LegendreL_orig = gengetopt_strdup (optarg); - break; - case 'c': /* cutoff radius (rcut). */ if (local_args_info.rcut_given) { @@ -863,21 +827,6 @@ cmdline_parser_internal (int argc, char * const *argv, if (args_info->zoffset_orig) free (args_info->zoffset_orig); /* free previous string */ args_info->zoffset_orig = gengetopt_strdup (optarg); - break; - - case 'b': /* bond order parameter (--rcut and --LegendreL must be specified. */ - if (local_args_info.bo_given) - { - fprintf (stderr, "%s: `--bo' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); - goto failure; - } - if (args_info->bo_given && ! override) - continue; - local_args_info.bo_given = 1; - args_info->bo_given = 1; - if (args_info->staticProps_group_counter && override) - reset_group_staticProps (args_info); - args_info->staticProps_group_counter += 1; break; case 'g': /* g(r). */ @@ -1099,6 +1048,23 @@ cmdline_parser_internal (int argc, char * const *argv, if (args_info->end_orig) free (args_info->end_orig); /* free previous string */ args_info->end_orig = gengetopt_strdup (optarg); + } + /* bond order parameter (--rcut must be specified. */ + else if (strcmp (long_options[option_index].name, "bo") == 0) + { + if (local_args_info.bo_given) + { + fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); + goto failure; + } + if (args_info->bo_given && ! override) + continue; + local_args_info.bo_given = 1; + args_info->bo_given = 1; + if (args_info->staticProps_group_counter && override) + reset_group_staticProps (args_info); + args_info->staticProps_group_counter += 1; + break; } /* g(r, cos(theta)). */ else if (strcmp (long_options[option_index].name, "r_theta") == 0)