Pulan Yu School of Informatics Indiana University Bloomington Web service based Varuna.Net

Main content Background Development Implementing major functions by web service Organizing those web services by workflow Windows Workflow Foundation Providing access by AJAX based interface

System architecture and major functions Background Creating input files Jaguar, ADF and DMOL Result analysis Extracting structural information Converting structural file formats Generating frequencies list and vibration movies Molecular orbital list and scripts for 3D orbital graph IR, UV/VIS and NMR spectrum generation Orbital overlap Splitting alpha and beta molf Managing project information via database Other utilities File transfer

Objectives Provide a powerful web based portal for potential internet users Access Varuna functions Visit, query our QM database Use our resource without installing additional software (B/S Architecture) Federate and curate other popular databases (Pubmed) Manage our resources efficiently Central data management Access control Fulfill new requirements (task automation) Background

New system architecture and solution Background Using Web services Implement major and new requirements Using workflow Organizing web services Providing task template (library) Using AJAX ( Asynchronous JavaScript and XML)Asynchronous JavaScriptXML Powerful interface (Interactive) Reduce server workload

Web service Definition (From Wiki) Web services are application programming interfaces (API) that can be accessed over a network, which uses SOAP-formatted XML envelopes to request and response and have their interfaces described by WSDL.application programming interfacesSOAPXMLinterfacesWSDL Advantage Integrating (as glue) various software (Jaguar, ADF, DMOL, GAMESS and GAUSSIAN) Deployed and accessed under Windows, Unix and Macintosh Developed by all the popular program language (Java, C#, VB and C++) Easy to collaborated with other teams (Chem-Grid) (Developed independently) Technology

Implemented web services Remote command and file operations Format converting File input generation Database access operations Utilities Current progress

Remote command and files operation Current progress

File formats transform Current progress

Create input files Current progress

Database access Current progress

Utilities Current progress

Workflow Activities stored as a model that describe a real world process. (Web service, code). Providing a way of describing the order of execution and dependent relationships within task or between tasks. Once compiled it can be executed inside any Windows process including console apps, forms- based apps, Windows Services, ASP.NET web sites and web services. From MSDN Technology

Windows workflow foundation Programming model, engine and tools for quickly building workflow enabled applications Component of.Net 3.0 Windows Presentation Foundation (WPF) Windows Communication Foundation (WCF), a service-oriented messaging system which allows programs to interoperate locally or remotely similar to web services. Windows Workflow Foundation (WWF) allows for building of task automation and integrated transactions using workflows. Windows CardSpace (WCS), which securely stores a person's digital identities and provides a unified interface for choosing the identity for a particular transaction, Supporting both system workflow and human workflow workflow within line of business applications user interface page-flow document-centric workflow human workflow composite workflow for service oriented applications business rule driven workflow and workflow for systems management. Advantage Assembling functions Task automation Technology From MSDN

Workflow Current progress SMILES InvokeWorkflow

AJAX Definition (From Wiki) Shorthand for Asynchronous JavaScript and XML, is a web development technique for creating interactive web applications. Its main purpose is to increase the web page's interactivity, speed, and usability.AsynchronousJavaScriptXMLweb developmentweb applicationsusability Advantage Quickly create pages with rich, responsive UI Efficient client-server communication Building client-based Web Technology

Interface design Technology

Future work Web services Molecular orbital Spectrum file generation New requirements Assembling all the web services with work flow Web interface design Automate task Future work

Acknowledgement Prof. Mookie Baik Prof. David Wild