#!/usr/bin/perl
# Description: This script runs the hERG 1.0c.ws0 Web Service. It requires no input; to be used for testing in the EMBRACE WS Registry.
# Author: Edita Bartaseviciute
# Email: edita@cbs.dtu.dk
# Version: 1.0c ws0
# Date: 2009-04-22
# usage: perl test_herg.pl [-s]

# include standard XML::Compile helper functions (used to initiate WSDL proxys)
use strict;
use Data::Dumper;
require "xml-compile.pl";	# downloadable from the same site as this script

my $soption = $ARGV[0];


# create proxy to hERG Web Service
my $herg = WSDL2proxy ( 'http://www.cbs.dtu.dk/ws/hERG/hERG_1_0c_ws0.wsdl' );

# append schema definitions
$herg = appendSchemas ( $herg , 
	"http://www.cbs.dtu.dk/ws/common/ws_common_1_0c.xsd" ,
	"http://www.cbs.dtu.dk/ws/hERG/ws_herg_1_0c_ws0.xsd"
);

my %ops = addOperations ( $herg ) ;

my @molecule;

while (<DATA>) {
	if (/^(\S+)\s(\w+)/) {
	push @molecule , { id => $2 , smiles => $1 };
	}
}

my $response;
if ($soption) {	
	$response = $ops{runService}->(
	 parameters => {
	  parameters => {
	   sort => 'required',
	   moleculedata => {molecule => [@molecule]} } });
}
else {
	$response = $ops{runService}->(
	 parameters => {
	  parameters => {
	   moleculedata => {molecule => [@molecule]} } });
}

my $jobid;

if ( ! defined ( $response->{parameters}->{queueentry}) ) {
	die "error obtaining jobid\n";
} else {
	$jobid = $response->{parameters}->{queueentry}->{jobid};
	print STDERR "# waiting for job $jobid";
	my $status = "UNKNOWN";;
	while ( $status =~ /ACTIVE|RUNNING|QUEUED|WAITING|PENDING|UNKNOWN/ ) {
		my $response = $ops{pollQueue}->( job => { job  => { jobid => $jobid }   }) ;
		#print Dumper ( $response ) ;
		$status = $response->{queueentry}->{queueentry}->{status};
		print STDERR  ".";
	}
	die "\nunexpected job status '$status'\n" unless $status eq "FINISHED";
	print STDERR "\n# job has finished\n";
}

$response = $ops{fetchResult}->(job => { jobid => $jobid });

#printing the results
my ($score,$comment);
print "# Score \tToxicity\tCompound\n".
"# ===================================================\n";
foreach my $ann (@{$response->{parameters}->{anndata}->{ann}}) {
	foreach my $annrecord (@{$ann->{annrecords}->{annrecord}}) {
		$score = sprintf("%.3f", $annrecord->{score}[0]->{value});
		$comment = sprintf ("%-8s", $annrecord->{comment});
		if ($score < 0) {
			$score = "  $score";
		}
		else {
			$score = "   $score";
		}
	}
	
	print "$score\t$comment\t$ann->{sequence}->{id}\n";
	
}	
print "# ===================================================\n";

__DATA__
CC(=O)OC1=CC=CC=C1C(=O)O Aspirin
CCOC(=O)C1=CC=C(C=C1)N Benzocaine
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl Chlordane
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC Malathion