Pulan Yu

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

• Web services
• Implement major functions and new requirements
• Workflow
• Organizing web services
• Providing task template (library)
• AJAX ( Asynchronous JavaScript 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
Current progress
16
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.
• 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

• Dr. Mookie Baik
• Dr. David Wild
• Dr. Rajarshi Guha