#!/usr/bin/perl

# convert talos prediction file (pred.tab) into phi and psi torsion restraints
# for cns/xplor. The range of phi/psi angles are +/- the talos error OR
# the inputed error, whichever is larger.

print "input talos prediction file: ";
$fname = <STDIN>;
print "minimum +/- error (30): ";
$minerr = <STDIN>;
print "output cns/xplor restraint file: ";
$outf = <STDIN>;
open(INFILE, $fname);
open(OUT,">$outf");

$fac = 2.0;
while (<INFILE>) {
    chop;
    ($res,$aa,$phi,$psi,$phier,$psier,$dum,$dum,$ok) = split;
    if ($ok eq "Good") {
        $phier = $phier * $fac;
        $psier = $psier * $fac;
        $err = $minerr;
        if ($phier > $minerr) {
            $err = $phier; }
        printf OUT "! %s %-3i Phi Psi\n",$aa,$res;
        printf OUT "assign (resid  %i and name C ) (resid  %i and name N)\n", $res-1,$res;
        printf OUT "       (resid  %i and name CA) (resid  %i and name C) 1.0  %7.2f  %7.2f  2\n", $res,$res,$phi,$err;

        $err = $minerr;
        if ($psier > $minerr) {
            $err = $psier; }
        printf OUT "assign (resid  %i and name N) (resid  %i and name CA)\n", $res,$res;
        printf OUT "       (resid  %i and name C) (resid  %i and name  N) 1.0  %7.2f  %7.2f  2\n", $res,$res+1,$psi,$err;
        }

	}