Pulan Yu

School of InformaticsIndiana University Bloomington

Web service based Varuna.Net

Main contentBackgroundDevelopment

Implementing major functions by web service

Organizing those web services by workflowWindows 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

ObjectivesProvide a powerful web based portal for

potential internet usersAccess Varuna functionsVisit, query our QM databaseUse our resource without installing additional

software (B/S Architecture) Federate and curate other popular databases

(Pubmed)Manage our resources efficiently

Central data managementAccess control

Fulfill new requirements (task automation)Background

New system architecture and solution

Background

Using Web servicesImplement major and

new requirementsUsing workflow

Organizing web services

Providing task template (library)

Using AJAX ( Asynchronous JavaScript and XML)Powerful interface

(Interactive)Reduce server

workload

Web serviceDefinition (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.

AdvantageIntegrating (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 servicesRemote command and file operations

Format convertingFile input generationDatabase access operationsUtilities

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

WorkflowWorkflow

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 automationTechnology

From MSDN

Workflow

Current progress

SMILES

InvokeWorkflow

AJAXDefinition (From Wiki)

Shorthand for Asynchronous JavaScript 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.

AdvantageQuickly create pages with rich, responsive UIEfficient client-server communicationBuilding client-based Web

Technology

Interface design

Technology

Future workWeb services

Molecular orbitalSpectrum file generationNew requirements

Assembling all the web services with work flow

Web interface designAutomate task

Future work

AcknowledgementProf. Mookie BaikProf. David Wild