SR Users Meeting 10-11th September 2003 CCP4 Release 5.0 Peter Briggs CCP4/CCLRC Daresbury Laboratory.

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Presentation transcript:

SR Users Meeting 10-11th September 2003 CCP4 Release 5.0 Peter Briggs CCP4/CCLRC Daresbury Laboratory

New Core Software Libraries Core libraries provide common functions to the programs: CCP4 environment (e.g. keyworded input) Read/write standard file formats (e.g. MTZ, PDB, maps) Basic crystallographic functions (e.g. symmetry info) New CCP4 libraries: Support the existing Fortran77 “legacy” programs Make functions available to different programming languages Provide basis for improved software infrastructure in future Useful for software developers, of little interest to general users! SR Users Meeting 10-11th September 2003

New Programs SR Users Meeting 10-11th September 2003 topdraw - sketchpad for drawing protein topology cartoons (Charlie Bond) dtrek2scala - convert unmerged D*TREK data to input into scala (Gwyndaf Evans) bulk - bulk-solvent correction for translation search in AMoRe (Andrei Fokine, Cuido Capitani, Marcus Grütter, Alexendre Urzhumtsev) ncont - search for protein contacts pdbcur - manipulate PDB files (Eugene Krissinel)

Updated Programs and Other Changes SR Users Meeting 10-11th September 2003 Updated programs include: REFMAC5.2 (plus major updates to the monomer library) ACORN, AMORE, MOLREP, SCALA, OASIS, SFCHECK … many other minor updates New supported platforms: Intel compilers on Linux Itanium systems (SGI, Hewlett-Packard) Updated documentation: New CCP4i-based tutorials (Maria Turkenburg, Eleanor Dodson) “Maths for crystallographers”

Updates to CCP4i SR Users Meeting 10-11th September 2003 New interfaces: Mosflm - batch mode integration AreaIMol - solvent accessible area calculation PolarRFn - rotation function calculation ClustalW * - sequence alignments Other changes: Significantly updated Refmac interface Help text also displayed as “balloon help” New module Graphics and Viewing Utilities plus many other more minor updates and bugfixes * ClustalW program not distrbuted as part of CCP4.

Updates to Data Harvesting (Pryank Patel) SR Users Meeting 10-11th September 2003 Data Harvesting now enabled under Windows New harvesting based applications include: cif2xml - convert CCIF harvest files into XML format cross_validate - check harvest files for consistency PDB_EXTRACT - generate harvesting information from CCP4 logfiles (RCSB) Data Harvesting Management Tool CCP4i-based manage/review harvesting files interface to pdb_extract, cif2xml, cross_validate

CCP when will it be available? SR Users Meeting 10-11th September 2003 Target release date end of September 2003 Watch for announcements on “ccp4bb” For more information: come and see our poster (#8) or Talk to us at the CCP4 stand in the marquee

Developments within the CCP4 software suite beyond 5.0 SR Users Meeting 10-11th September 2003 CCP4 Molecular Graphics CCP4mg aims to produce graphics package for solution and analysis of macromolecular structures CLIPPER-based Crystallographic Applications Clipper = Kevin Cowtan’s advanced software libraries for crystallographic computation Forthcoming applications PIRATE (phase improvement) and BUCCANEER (automatic chain tracing)

CCP4 Version 5.0: Acknowledgements SR Users Meeting 10-11th September 2003 Pryank Patel CCP4 DL staff CCP4 is supported by BBSRC, income from commercial distribution of the software and by CCLRC Daresbury Laboratory Testers (in no particular order!): Clemens Vonrhein (Global Phasing) Ian Tickle, Andrew Sharf (Astex) Phil Evans (MRC-LMB) Eleanor Dodson, Maria Turkenburg, Liz Potterton (York University) Martin Noble (Oxford University) Huangwang Yang (RCSB) Jawahar Swaminathan (EBI) Ezra Peisach (Brandeis University) Everyone who has contributed new and updated software, bug fixes and enhancements… far too many to list here!