120 |
|
printf("%s\n"," -i, --input=filename input dump file"); |
121 |
|
printf("%s\n"," -o, --output=filename output file name"); |
122 |
|
printf("%s\n"," -n, --step=INT process every n frame (default=`1')"); |
123 |
< |
printf("%s\n"," -x, --nbins_x=INT number of bins in x axis (default=`100')"); |
124 |
< |
printf("%s\n"," -y , --nbins_y=INT number of bins in y axis (default=`100')"); |
125 |
< |
printf("%s\n"," -r, --nrbins=INT number of bins for distance (default=`100')"); |
123 |
> |
printf("%s\n"," -r, --nrbins=INT number of bins for distance (default=`100')"); |
124 |
> |
printf("%s\n"," -x, --nbins_x=INT number of bins in x axis (default=`100')"); |
125 |
> |
printf("%s\n"," -y, --nbins_y=INT number of bins in y axis (default=`100')"); |
126 |
|
printf("%s\n"," -a, --nanglebins=INT number of bins for cos(angle) (default=`50')"); |
127 |
|
printf("%s\n"," -l, --length=DOUBLE maximum length (Defaults to 1/2 smallest length \n of first frame)"); |
128 |
|
printf("%s\n"," -z, --zoffset=DOUBLE Where to set the zero for the slab_density \n calculation (default=`0')"); |
143 |
|
printf("%s\n"," --scd scd order parameter(either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)"); |
144 |
|
printf("%s\n"," --density density plot (--sele1 must be specified)"); |
145 |
|
printf("%s\n"," --slab_density slab density (--sele1 must be specified)"); |
146 |
< |
printf("%s\n"," --hxy hxy (--sele1 must be specified)"); |
146 |
> |
printf("%s\n"," --hxy hxy (--sele1 must be specified)"); |
147 |
|
|
148 |
|
} |
149 |
|
|
188 |
|
free (args_info->nrbins_orig); /* free previous argument */ |
189 |
|
args_info->nrbins_orig = 0; |
190 |
|
} |
191 |
< |
if (args_info->nbins_x_orig) |
191 |
> |
if (args_info->nbins_x_orig) |
192 |
|
{ |
193 |
|
free (args_info->nbins_x_orig); /* free previous argument */ |
194 |
|
args_info->nbins_x_orig = 0; |
198 |
|
free (args_info->nbins_y_orig); /* free previous argument */ |
199 |
|
args_info->nbins_y_orig = 0; |
200 |
|
} |
201 |
– |
|
201 |
|
if (args_info->nanglebins_orig) |
202 |
|
{ |
203 |
|
free (args_info->nanglebins_orig); /* free previous argument */ |
439 |
|
if (args_info->hxy_given) { |
440 |
|
fprintf(outfile, "%s\n", "hxy"); |
441 |
|
} |
442 |
+ |
|
443 |
|
fclose (outfile); |
444 |
|
|
445 |
|
i = EXIT_SUCCESS; |
487 |
|
args_info->scd_given = 0 ; |
488 |
|
args_info->density_given = 0 ; |
489 |
|
args_info->slab_density_given = 0 ; |
490 |
< |
args_info->hxy_given= 0 ; |
490 |
> |
args_info->hxy_given = 0 ; |
491 |
|
|
492 |
|
args_info->staticProps_group_counter = 0; |
493 |
|
} |
581 |
|
{ "output", 1, NULL, 'o' }, |
582 |
|
{ "step", 1, NULL, 'n' }, |
583 |
|
{ "nrbins", 1, NULL, 'r' }, |
584 |
+ |
{ "nbins_x", 1, NULL, 'x' }, |
585 |
+ |
{ "nbins_y", 1, NULL, 'y' }, |
586 |
|
{ "nanglebins", 1, NULL, 'a' }, |
587 |
|
{ "length", 1, NULL, 'l' }, |
588 |
|
{ "zoffset", 1, NULL, 'z' }, |
607 |
|
}; |
608 |
|
|
609 |
|
stop_char = 0; |
610 |
< |
c = getopt_long (argc, argv, "hVi:o:n:r:a:l:z:", long_options, &option_index); |
610 |
> |
c = getopt_long (argc, argv, "hVi:o:n:r:x:y:a:l:z:", long_options, &option_index); |
611 |
|
|
612 |
|
if (c == -1) break; /* Exit from `while (1)' loop. */ |
613 |
|
|
702 |
|
case 'x': /* number of bins in x axis. */ |
703 |
|
if (local_args_info.nbins_x_given) |
704 |
|
{ |
705 |
< |
fprintf (stderr, "%s: `--nbins_x' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
705 |
> |
fprintf (stderr, "%s: `--nbins_x' (`-x') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
706 |
|
goto failure; |
707 |
|
} |
708 |
|
if (args_info->nbins_x_given && ! override) |
722 |
|
case 'y': /* number of bins in y axis. */ |
723 |
|
if (local_args_info.nbins_y_given) |
724 |
|
{ |
725 |
< |
fprintf (stderr, "%s: `--nbins_y' (`-r') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
725 |
> |
fprintf (stderr, "%s: `--nbins_y' (`-y') option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
726 |
|
goto failure; |
727 |
|
} |
728 |
|
if (args_info->nbins_y_given && ! override) |