Pulan Yu School of Informatics Indiana University Bloomington Web service based Varuna.Net
Mar 27, 2015
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