62 |
|
args_info->theta_omega_given = 0 ; |
63 |
|
args_info->gxyz_given = 0 ; |
64 |
|
args_info->p2_given = 0 ; |
65 |
+ |
args_info->rp2_given = 0 ; |
66 |
|
args_info->scd_given = 0 ; |
67 |
|
args_info->density_given = 0 ; |
68 |
|
args_info->slab_density_given = 0 ; |
141 |
|
printf("%s\n"," --theta_omega g(cos(theta), cos(omega))"); |
142 |
|
printf("%s\n"," --gxyz g(x, y, z)"); |
143 |
|
printf("%s\n"," --p2 p2 order parameter (--sele1 and --sele2 must be \n specified)"); |
144 |
+ |
printf("%s\n"," --rp2 rp2 order parameter (--sele1 and --sele2 must \n be specified)"); |
145 |
|
printf("%s\n"," --scd scd order parameter(either --sele1, --sele2, \n --sele3 are specified or --molname, --begin, \n --end are specified)"); |
146 |
|
printf("%s\n"," --density density plot (--sele1 must be specified)"); |
147 |
|
printf("%s\n"," --slab_density slab density (--sele1 must be specified)"); |
428 |
|
} |
429 |
|
if (args_info->p2_given) { |
430 |
|
fprintf(outfile, "%s\n", "p2"); |
431 |
+ |
} |
432 |
+ |
if (args_info->rp2_given) { |
433 |
+ |
fprintf(outfile, "%s\n", "rp2"); |
434 |
|
} |
435 |
|
if (args_info->scd_given) { |
436 |
|
fprintf(outfile, "%s\n", "scd"); |
489 |
|
args_info->theta_omega_given = 0 ; |
490 |
|
args_info->gxyz_given = 0 ; |
491 |
|
args_info->p2_given = 0 ; |
492 |
+ |
args_info->rp2_given = 0 ; |
493 |
|
args_info->scd_given = 0 ; |
494 |
|
args_info->density_given = 0 ; |
495 |
|
args_info->slab_density_given = 0 ; |
605 |
|
{ "theta_omega", 0, NULL, 0 }, |
606 |
|
{ "gxyz", 0, NULL, 0 }, |
607 |
|
{ "p2", 0, NULL, 0 }, |
608 |
+ |
{ "rp2", 0, NULL, 0 }, |
609 |
|
{ "scd", 0, NULL, 0 }, |
610 |
|
{ "density", 0, NULL, 0 }, |
611 |
|
{ "slab_density", 0, NULL, 0 }, |
1042 |
|
continue; |
1043 |
|
local_args_info.p2_given = 1; |
1044 |
|
args_info->p2_given = 1; |
1045 |
+ |
if (args_info->staticProps_group_counter && override) |
1046 |
+ |
reset_group_staticProps (args_info); |
1047 |
+ |
args_info->staticProps_group_counter += 1; |
1048 |
+ |
break; |
1049 |
+ |
} |
1050 |
+ |
/* rp2 order parameter (--sele1 and --sele2 must be specified). */ |
1051 |
+ |
else if (strcmp (long_options[option_index].name, "rp2") == 0) |
1052 |
+ |
{ |
1053 |
+ |
if (local_args_info.rp2_given) |
1054 |
+ |
{ |
1055 |
+ |
fprintf (stderr, "%s: `--rp2' option given more than once%s\n", argv[0], (additional_error ? additional_error : "")); |
1056 |
+ |
goto failure; |
1057 |
+ |
} |
1058 |
+ |
if (args_info->rp2_given && ! override) |
1059 |
+ |
continue; |
1060 |
+ |
local_args_info.rp2_given = 1; |
1061 |
+ |
args_info->rp2_given = 1; |
1062 |
|
if (args_info->staticProps_group_counter && override) |
1063 |
|
reset_group_staticProps (args_info); |
1064 |
|
args_info->staticProps_group_counter += 1; |