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Web service based Varuna.Net

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

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Web service based Varuna.Net

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

  2. 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

  3. System architecture and major functions • 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 Background

  4. 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

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

  6. 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. • 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

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

  8. Remote command and files operation Current progress

  9. File formats transform Current progress

  10. Create input files Current progress

  11. Database access Current progress

  12. Utilities Current progress

  13. Workflow • 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

  14. 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 From MSDN Technology

  15. Workflow SMILES InvokeWorkflow Current progress

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

  17. Interface design Technology

  18. 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

  19. Acknowledgement • Prof. Mookie Baik • Prof. David Wild

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