This distribution contains the WSDL for the Opal Web Service Toolkit, and a sample Perl client that invokes a PDB2PQR service that has been deployed via Opal on our production cluster. Alternatively, you could follow the documentation for the server-side installation of Opal here, and deploy a PDB2PQR service yourself.
The Perl client should work on both Unix and Windows platforms as long as you have the following packages installed:
Perl 5.0.8 or higher: Download and install Perl from http://www.perl.org if you don't have Perl installed on your machine.
SOAP::Lite 0.69 or higher: Installation instructions can be found at http://www.reesespieces.org/soaplite/2003/06/installation_in.html, but the basic gist is this:
perl -MCPAN -e 'install SOAP::Lite'
Download the Perl source distribution for installation from here, if you don't have the appropriate version already.
Expand the tarball that you have downloaded using the GNU tar utility as follows:
tar zxvf opal-perl-$VERSION.tar.gz
This should create a new directory called opal-perl-$VERSION/ where the source is expanded. Henceforth, we will call this directory OPAL_PERL_HOME.
A sample Opal client is shown in $OPAL_PERL_HOME/pdb2pqrclient.py. It shows how to retrieve a reference to a remote Web service port, set parameters, and invoke remote operations. To launch the remote PDB2PQR service, the argument string (--ff=amber sample.pdb sample.pqr) and the list of input files (etc/sample.pdb) are sent over. The service returns a jobID that is used later to query for status and retrieve locations of the output files. Alternatively, the service can also be invoked in a blocking fashion, where the client blocks until the remote execution is complete, and the outputs are returned as a response to the same invocation.
To run the client, you can run the following command from inside the $OPAL_PERL_HOME directory.
By default, the client uses the Web service running on http://your.host.net:8080/opal/services/Pdb2pqrOpalService. To change this location, modify the URL inside pdb2pqrclient.pl.
Please use the Opal Toolkit Tracker on Sourceforge to report bugs and feature requests, and the NBCR Web Services User Forum for general comments and feedback.