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Task 4.7.1 : Automation in Computation Peter Briggs, CCP4

Task 4.7.1 : Automation in Computation Peter Briggs, CCP4. Context: CCP4 Developments towards Automation Core library developments Provision of “unified environment for general automation and rapid development of new applications” CCP4 Automation Project Starting soon.

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Task 4.7.1 : Automation in Computation Peter Briggs, CCP4

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  1. Task 4.7.1: Automation in Computation Peter Briggs, CCP4 BioXHIT Kick-off Meeting

  2. Context: CCP4 Developments towards Automation • Core library developments • Provision of “unified environment for general automation and rapid development of new applications” • CCP4 Automation Project • Starting soon BioXHIT Kick-off Meeting

  3. CCP4 project database Application Expert System Run Scripts Application External databases (LIMS, facility) and applications Applications Database Handler Resource Manager Libraries GUI External Applications BioXHIT Kick-off Meeting BIOXHIT 4th Dec 2002

  4. Recently CCP4 have been engaged in re-implementing the core software libraries: • Low-level functions (file handling, symmetry etc) • Aims: • Implement better description of the underlying data models • Provide support for C/C++/scripting languages • Maintain support for existing programs • The next stage is provision of a “PX software toolbox” BioXHIT Kick-off Meeting

  5. PX toolbox: Aims • Identify useful “medium-level” functionality: • e.g. sorting/merging of reflection data, FFT generation • within existing “computational units” (i.e. programs) • currently missing from the suite • Abstract these functions into a library (“toolbox”) • can be exploited directly from within programs/scripts • Provide interfaces to the functions for a number of programming/scripting languages BioXHIT Kick-off Meeting

  6. PX toolbox: outcomes • Rapid development e.g. via scripting (Phenix model) • Fill a (perceived) gap below the level of complexity of systems like Clipper • Feed into • BIOXHIT structure solution software pipelines • CCP4 Software Automation Project • other projects? BioXHIT Kick-off Meeting

  7. Within context of BIOXHIT: • Early stages (within first 12 months): • Liaise with BIOXHIT Partners to determine requirements and specification for toolbox functionality, choice of programming languages etc • (Some overlap with WP5.1?) • Report on evaluation/identification of functions (deliverable 4.7.1) will inform development of toolbox • Later stages: • Transfer developments to BIOXHIT Partners BioXHIT Kick-off Meeting

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