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->zoffset_given = 0 ; |
65 |
|
args_info->scd_given = 0 ; |
66 |
|
args_info->density_given = 0 ; |
67 |
|
args_info->slab_density_given = 0 ; |
68 |
+ |
args_info->hxy_given = 0 ; |
69 |
|
args_info->staticProps_group_counter = 0 ; |
70 |
|
} |
71 |
|
|
80 |
|
args_info->step_orig = NULL; |
81 |
|
args_info->nrbins_arg = 100; |
82 |
|
args_info->nrbins_orig = NULL; |
83 |
+ |
args_info->nbins_x_arg = 100; |
84 |
+ |
args_info->nbins_x_orig = NULL; |
85 |
+ |
args_info->nbins_y_arg = 100; |
86 |
+ |
args_info->nbins_y_orig = NULL; |
87 |
|
args_info->nanglebins_arg = 50; |
88 |
|
args_info->nanglebins_orig = NULL; |
89 |
|
args_info->length_orig = NULL; |
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"," -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)"); |
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) |
192 |
+ |
{ |
193 |
+ |
free (args_info->nbins_x_orig); /* free previous argument */ |
194 |
+ |
args_info->nbins_x_orig = 0; |
195 |
+ |
} |
196 |
+ |
if (args_info->nbins_y_orig) |
197 |
+ |
{ |
198 |
+ |
free (args_info->nbins_y_orig); /* free previous argument */ |
199 |
+ |
args_info->nbins_y_orig = 0; |
200 |
+ |
} |
201 |
|
if (args_info->nanglebins_orig) |
202 |
|
{ |
203 |
|
free (args_info->nanglebins_orig); /* free previous argument */ |
323 |
|
fprintf(outfile, "%s=\"%s\"\n", "nrbins", args_info->nrbins_orig); |
324 |
|
} else { |
325 |
|
fprintf(outfile, "%s\n", "nrbins"); |
326 |
+ |
} |
327 |
+ |
} |
328 |
+ |
if (args_info->nbins_x_given) { |
329 |
+ |
if (args_info->nbins_x_orig) { |
330 |
+ |
fprintf(outfile, "%s=\"%s\"\n", "nbins_x", args_info->nbins_x_orig); |
331 |
+ |
} else { |
332 |
+ |
fprintf(outfile, "%s\n", "nbins_x"); |
333 |
|
} |
334 |
|
} |
335 |
+ |
if (args_info->nbins_y_given) { |
336 |
+ |
if (args_info->nbins_y_orig) { |
337 |
+ |
fprintf(outfile, "%s=\"%s\"\n", "nbins_y", args_info->nbins_y_orig); |
338 |
+ |
} else { |
339 |
+ |
fprintf(outfile, "%s\n", "nbins_y"); |
340 |
+ |
} |
341 |
+ |
} |
342 |
|
if (args_info->nanglebins_given) { |
343 |
|
if (args_info->nanglebins_orig) { |
344 |
|
fprintf(outfile, "%s=\"%s\"\n", "nanglebins", args_info->nanglebins_orig); |
436 |
|
if (args_info->slab_density_given) { |
437 |
|
fprintf(outfile, "%s\n", "slab_density"); |
438 |
|
} |
439 |
+ |
if (args_info->hxy_given) { |
440 |
+ |
fprintf(outfile, "%s\n", "hxy"); |
441 |
+ |
} |
442 |
|
|
443 |
|
fclose (outfile); |
444 |
|
|
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 ; |
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' }, |
602 |
|
{ "scd", 0, NULL, 0 }, |
603 |
|
{ "density", 0, NULL, 0 }, |
604 |
|
{ "slab_density", 0, NULL, 0 }, |
605 |
+ |
{ "hxy", 0, NULL, 0 }, |
606 |
|
{ NULL, 0, NULL, 0 } |
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 |
|
|
697 |
|
if (args_info->nrbins_orig) |
698 |
|
free (args_info->nrbins_orig); /* free previous string */ |
699 |
|
args_info->nrbins_orig = gengetopt_strdup (optarg); |
700 |
+ |
break; |
701 |
+ |
|
702 |
+ |
case 'x': /* number of bins in x axis. */ |
703 |
+ |
if (local_args_info.nbins_x_given) |
704 |
+ |
{ |
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) |
709 |
+ |
continue; |
710 |
+ |
local_args_info.nbins_x_given = 1; |
711 |
+ |
args_info->nbins_x_given = 1; |
712 |
+ |
args_info->nbins_x_arg = strtol (optarg, &stop_char, 0); |
713 |
+ |
if (!(stop_char && *stop_char == '\0')) { |
714 |
+ |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
715 |
+ |
goto failure; |
716 |
+ |
} |
717 |
+ |
if (args_info->nbins_x_orig) |
718 |
+ |
free (args_info->nbins_x_orig); /* free previous string */ |
719 |
+ |
args_info->nbins_x_orig = gengetopt_strdup (optarg); |
720 |
|
break; |
721 |
|
|
722 |
+ |
case 'y': /* number of bins in y axis. */ |
723 |
+ |
if (local_args_info.nbins_y_given) |
724 |
+ |
{ |
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) |
729 |
+ |
continue; |
730 |
+ |
local_args_info.nbins_y_given = 1; |
731 |
+ |
args_info->nbins_y_given = 1; |
732 |
+ |
args_info->nbins_y_arg = strtol (optarg, &stop_char, 0); |
733 |
+ |
if (!(stop_char && *stop_char == '\0')) { |
734 |
+ |
fprintf(stderr, "%s: invalid numeric value: %s\n", argv[0], optarg); |
735 |
+ |
goto failure; |
736 |
+ |
} |
737 |
+ |
if (args_info->nbins_y_orig) |
738 |
+ |
free (args_info->nbins_y_orig); /* free previous string */ |
739 |
+ |
args_info->nbins_y_orig = gengetopt_strdup (optarg); |
740 |
+ |
break; |
741 |
+ |
|
742 |
|
case 'a': /* number of bins for cos(angle). */ |
743 |
|
if (local_args_info.nanglebins_given) |
744 |
|
{ |
1086 |
|
continue; |
1087 |
|
local_args_info.slab_density_given = 1; |
1088 |
|
args_info->slab_density_given = 1; |
1089 |
+ |
if (args_info->staticProps_group_counter && override) |
1090 |
+ |
reset_group_staticProps (args_info); |
1091 |
+ |
args_info->staticProps_group_counter += 1; |
1092 |
+ |
break; |
1093 |
+ |
} |
1094 |
+ |
/* hxy (--sele1 must be specified). */ |
1095 |
+ |
else if (strcmp (long_options[option_index].name, "hxy") == 0) |
1096 |
+ |
{ |
1097 |
+ |
if (local_args_info.hxy_given) |
1098 |
+ |
{ |
1099 |
+ |
fprintf (stderr, "%s: `--hxy' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1100 |
+ |
goto failure; |
1101 |
+ |
} |
1102 |
+ |
if (args_info->hxy_given && ! override) |
1103 |
+ |
continue; |
1104 |
+ |
local_args_info.hxy_given = 1; |
1105 |
+ |
args_info->hxy_given = 1; |
1106 |
|
if (args_info->staticProps_group_counter && override) |
1107 |
|
reset_group_staticProps (args_info); |
1108 |
|
args_info->staticProps_group_counter += 1; |