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 ; |
82 |
|
args_info->output_orig = NULL; |
83 |
|
args_info->step_arg = 1; |
84 |
|
args_info->step_orig = NULL; |
85 |
< |
args_info->nrbins_arg = 100; |
86 |
< |
args_info->nrbins_orig = NULL; |
85 |
> |
args_info->nbins_arg = 100; |
86 |
> |
args_info->nbins_orig = NULL; |
87 |
|
args_info->nbins_x_arg = 100; |
88 |
|
args_info->nbins_x_orig = NULL; |
89 |
|
args_info->nbins_y_arg = 100; |
126 |
|
printf("%s\n"," -i, --input=filename input dump file"); |
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')"); |
129 |
> |
printf("%s\n"," -b, --nbins=INT number of bins (general purpose) \n (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')"); |
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"," -b, --bo bond order parameter (--rcut and --LegendreL \n must be specified"); |
145 |
> |
printf("%s\n"," --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))"); |
193 |
|
free (args_info->step_orig); /* free previous argument */ |
194 |
|
args_info->step_orig = 0; |
195 |
|
} |
196 |
< |
if (args_info->nrbins_orig) |
196 |
> |
if (args_info->nbins_orig) |
197 |
|
{ |
198 |
< |
free (args_info->nrbins_orig); /* free previous argument */ |
199 |
< |
args_info->nrbins_orig = 0; |
198 |
> |
free (args_info->nbins_orig); /* free previous argument */ |
199 |
> |
args_info->nbins_orig = 0; |
200 |
|
} |
201 |
|
if (args_info->nbins_x_orig) |
202 |
|
{ |
338 |
|
fprintf(outfile, "%s\n", "step"); |
339 |
|
} |
340 |
|
} |
341 |
< |
if (args_info->nrbins_given) { |
342 |
< |
if (args_info->nrbins_orig) { |
343 |
< |
fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig); |
341 |
> |
if (args_info->nbins_given) { |
342 |
> |
if (args_info->nbins_orig) { |
343 |
> |
fprintf(outfile, "%s=\"%s\"\n", "nbins", args_info->nbins_orig); |
344 |
|
} else { |
345 |
< |
fprintf(outfile, "%s\n", "nrbins"); |
345 |
> |
fprintf(outfile, "%s\n", "nbins"); |
346 |
|
} |
347 |
|
} |
348 |
|
if (args_info->nbins_x_given) { |
622 |
|
{ "input", 1, NULL, 'i' }, |
623 |
|
{ "output", 1, NULL, 'o' }, |
624 |
|
{ "step", 1, NULL, 'n' }, |
625 |
< |
{ "nrbins", 1, NULL, 'r' }, |
625 |
> |
{ "nbins", 1, NULL, 'b' }, |
626 |
|
{ "nbins_x", 1, NULL, 'x' }, |
627 |
|
{ "nbins_y", 1, NULL, 'y' }, |
628 |
|
{ "nanglebins", 1, NULL, 'a' }, |
637 |
|
{ "molname", 1, NULL, 0 }, |
638 |
|
{ "begin", 1, NULL, 0 }, |
639 |
|
{ "end", 1, NULL, 0 }, |
640 |
< |
{ "bo", 0, NULL, 'b' }, |
640 |
> |
{ "bo", 0, NULL, 0 }, |
641 |
|
{ "gofr", 0, NULL, 'g' }, |
642 |
|
{ "r_theta", 0, NULL, 0 }, |
643 |
|
{ "r_omega", 0, NULL, 0 }, |
653 |
|
}; |
654 |
|
|
655 |
|
stop_char = 0; |
656 |
< |
c = getopt_long (argc, argv, "hVi:o:n:r:x:y:a:l:c:z:bgpsd", long_options, &option_index); |
656 |
> |
c = getopt_long (argc, argv, "hVi:o:n:b:x:y:a:l:c:z:gpsd", long_options, &option_index); |
657 |
|
|
658 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
659 |
|
|
725 |
|
args_info->step_orig = gengetopt_strdup (optarg); |
726 |
|
break; |
727 |
|
|
728 |
< |
case 'r': /* number of bins for distance. */ |
729 |
< |
if (local_args_info.nrbins_given) |
728 |
> |
case 'b': /* number of bins (general purpose). */ |
729 |
> |
if (local_args_info.nbins_given) |
730 |
|
{ |
731 |
< |
fprintf (stderr, "%s: `--nrbins' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
731 |
> |
fprintf (stderr, "%s: `--nbins' (`-b') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
732 |
|
goto failure; |
733 |
|
} |
734 |
< |
if (args_info->nrbins_given && ! override) |
734 |
> |
if (args_info->nbins_given && ! override) |
735 |
|
continue; |
736 |
< |
local_args_info.nrbins_given = 1; |
737 |
< |
args_info->nrbins_given = 1; |
738 |
< |
args_info->nrbins_arg = strtol (optarg, &stop_char, 0); |
736 |
> |
local_args_info.nbins_given = 1; |
737 |
> |
args_info->nbins_given = 1; |
738 |
> |
args_info->nbins_arg = strtol (optarg, &stop_char, 0); |
739 |
|
if (!(stop_char && *stop_char == '\0')) { |
740 |
|
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
741 |
|
goto failure; |
742 |
|
} |
743 |
< |
if (args_info->nrbins_orig) |
744 |
< |
free (args_info->nrbins_orig); /* free previous string */ |
745 |
< |
args_info->nrbins_orig = gengetopt_strdup (optarg); |
743 |
> |
if (args_info->nbins_orig) |
744 |
> |
free (args_info->nbins_orig); /* free previous string */ |
745 |
> |
args_info->nbins_orig = gengetopt_strdup (optarg); |
746 |
|
break; |
747 |
|
|
748 |
|
case 'x': /* number of bins in x axis. */ |
863 |
|
if (args_info->zoffset_orig) |
864 |
|
free (args_info->zoffset_orig); /* free previous string */ |
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; |
866 |
|
break; |
867 |
|
|
868 |
|
case 'g': /* g(r). */ |
1085 |
|
free (args_info->end_orig); /* free previous string */ |
1086 |
|
args_info->end_orig = gengetopt_strdup (optarg); |
1087 |
|
} |
1088 |
+ |
/* bond order parameter (--rcut and --LegendreL must be specified. */ |
1089 |
+ |
else if (strcmp (long_options[option_index].name, "bo") == 0) |
1090 |
+ |
{ |
1091 |
+ |
if (local_args_info.bo_given) |
1092 |
+ |
{ |
1093 |
+ |
fprintf (stderr, "%s: `--bo' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1094 |
+ |
goto failure; |
1095 |
+ |
} |
1096 |
+ |
if (args_info->bo_given && ! override) |
1097 |
+ |
continue; |
1098 |
+ |
local_args_info.bo_given = 1; |
1099 |
+ |
args_info->bo_given = 1; |
1100 |
+ |
if (args_info->staticProps_group_counter && override) |
1101 |
+ |
reset_group_staticProps (args_info); |
1102 |
+ |
args_info->staticProps_group_counter += 1; |
1103 |
+ |
break; |
1104 |
+ |
} |
1105 |
|
/* g(r, cos(theta)). */ |
1106 |
|
else if (strcmp (long_options[option_index].name, "r_theta") == 0) |
1107 |
|
{ |