1. 1 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Design decisions: architecture Richard J. White Cardiff School of Computer Science

2. 2 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 BDWorld architecture – user perspective (original ideas) Taxonomic index (Species 2000 & ITIS Catalogue of Life) Analytic tool Thematic data source BDGrid Ontology:  Metadata  Intelligent links  Resource & analytic tool descriptions  Maintenance tools Proxy Abiotic data source User Local tools Problem Solving Environment user interface Problem Solving Environment:  Broker agents  Facilitator agents  Presentation agents Proxy Analytic tool GSD

3. 3 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Design principles 1: the Grid Creating a Grid for biodiversity informatics Current Grid practice and software keep changing Architecture and much of the implementation should be insulated from changes in Grid technology: such changes should require no change to resource software (other than re- building wrappers); only our interface to the Grid would need to change

4. 4 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Architecture 1: interfacing to a Grid The GRID A Software Component in BDWorld BDWorld-GRID Interface (BGI) BGI API

5. 5 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Design principles 2: services Data sources, analytical tools, etc. should be made available as services which can be invoked remotely by clients Service-oriented computing is a Good Thing – users do not need to install or adapt resources to their own environments Potential for interoperability with other Grids in related domains such as environmental, molecular and genomic biology (e.g. myGrid)

6. 6 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Architecture 2: invocation via the Grid Another Software Component The GRID A Software Component BDWorld-GRID Interface (BGI) BGI API BDWorld-GRID Interface (BGI) BGI API

7. 7 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Design principles 3: wrappers The services are made available as Operations provided by a Resource A Resource is connected to the BDWorld Grid through a Wrapper Any program could therefore be a resource, only the difficulty of wrapping it would vary Resources and wrappers should be able to be implemented in any language

8. 8 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Architecture 3: wrapped resources Remote Resource The GRID Workflow enactment engine User BDWorld-GRID Interface (BGI) BGI API BDWorld-GRID Interface (BGI) BGI API Wrapper

9. 9 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Design principles 4: workflows User metaphor based on the concept of workflows – requires a workflow manager for design and enactment of workflows Flexible use and re-use of work-flows Resource interoperability with heterogeneous data, complex in structure Need to be able to select suitable resources which “fit together” in a workflow – requires metadata Need to record activities, data generated, etc. Did I say we also need a user interface?

10. 10 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Architecture 4: (as we planned it) Wrapped “legacy” resources Native BDWorld resources Local tools e.g. Input and Output Units Presentation layer The GRID Workflow enactment engine Metadata repository BDWorld-GRID Interface (BGI) BGI API User interfaceLegacy user interfaces User

11. 11 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Design principles 5: desiderata Extensibility and flexibility are important: Minimise the joining ‘cost’ for users (easy installation of local components) providers (adding a new resource of a type not previously encountered) Adding attributes to the metadata requires no change to the MDR Challenges with handling non-portable resources and inflexible user interfaces …

12. 12 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Legacy resource issues addressed We planned to deal with resources which: interact with their user locally in real time have not been designed to be scripted cannot support multiple simultaneous invocations run on specific platforms only have other unexpected requirements Using techniques such as capturing input and/or output and emulating a real user’s actions providing user access to remote desktops limiting where the user of a work-flow can be sited providing instructions for direct user control modifying the source code avoiding the use of the resource altogether

13. 13 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Architecture (as we built it) Wrapped “legacy” resources Native BDWorld resources Local tools e.g.WFDA, Input and Output Units Presentation layer The GRID Workflow enactment engine Metadata repository (MDR) BDWorld-GRID Interface (BGI) BGI API User interface Legacy user interfaces User User interface (Protégé) MDA

14. 14 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Glossary of components (existing or Real Soon Now) Problem-solving Environment (PSE) Workflow Designer, Enactment Engine, User Interface [Triana] local Units in Toolboxes proxies for remote Operations local functions, including Input and Output Units Workflow Design Assistant (WFDA) Metadata Agent (MDA) BDWorld-Grid Interface (BGI) BGI Comms Layer, API, Wrappers Remote Resources provide Operations (services) Metadata Repository (MDR) BDWorld ontology, metadatabase, user interface

15. 15 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Current evaluation; future flexibility We believe our architecture ensures that BDWorld is: not limited to a specific application domain extensible to cope with unanticipated uses and resources Because: new resources can be added domain-specific knowledge resides only in the resources and the MDR not in the BGI or the workflow engine or its user interface or the Metadata Agent MDR contents come from the resources and from humans customising the MDR to assist in new domains

16. 16 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 A dream Desktop environment in which scientists “drag & drop” data sources, analysis and modelling tools, and visualisation interfaces into desired sequence of operations which can be run automatically Essentially a component-based visual programming environment for scientific tasks With additional features (some described earlier), the environment could be made richer, more productive, and support research groups. Not just for biodiversity!

17. 17 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Where do we go from here? Present system is a proof of concept Limited Restricted domain of exemplars Needs more data resources more PSE functionality (described next) additional features User interaction (described earlier) Virtual organisations (described later)

18. 18 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Extra PSE functionality Some of these topics are becoming available within the present BDWorld project Enhanced metadata Provenance and data lineage Automatic electronic “notebook” Stored workflows Repeatability, reproduceability Re-use with different data, changed parameters Ontologies Resource discovery and improved selection Usability Dynamic interaction of users with resources

19. 19 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 Virtual organisations These are not going to be addressed during the present BDWorld project, but would make a good Computer Science component in future proposals Collaborative working environments Shared and private resources: data, tools Shared experimentation User authentication Access control Controlled release of data, tools and results Dynamic Membership Resources

20. 20 Richard White Design decisions: architecture 1 July 2005 BiodiversityWorld Grid Workshop NeSC, Edinburgh, 30 June - 1 July 2005 The way forward New domain exemplars Links with national and international organisations, resources “End users” Applied use, driven by scientific priorities Input for planning Feedback for evaluation and improvement …