M.D.Winn, York, March 22nd/23rd 2005 CCP4 Library Development

M.D.Winn, York, March 22nd/23rd 2005 CCP4 5.0 released with: CMTZ, CMAP, etc. - for i/o, fine control of data, jiffy applications other C libraries - general CCP4 utilities MMDB - for coordinate applications and ccp4mg Clipper - for grown-up applications FFTw dna_output CCP4 Libraries CCP4 6.0 will have: cctbx errrr... that’s it

M.D.Winn, York, March 22nd/23rd 2005 Independent library distribution Scripting interfaces (python for automation, tcl for ccp4i) Re-write other libraries: fftlib --> fftw harvlib, libhtml Include other libraries for general use, e.g. mmut Libraries: future directions No definite plans possibilities: More important: Extend library code as required by automation projects Re-write legacy applications in cleaner / simpler way

M.D.Winn, York, March 22nd/23rd 2005 Developer's Guide to Upgrading Programs to CCP4 5.0 Libraries libccp4 --> libccp4f, libccp4c, libmmdb library.h --> ccp4_sysdep.h, ccp4_errno.h New crystal level in MTZ header (groups datasets) - autogenerated if not present Column ordering by dataset DCELL (present since 4.1) now used by CCP4 progs symop.lib --> syminfo.lib Library reads P2, ‘P 2’, ‘P 1 2 1’, 3 -- (CCP4 progs ) will write ‘P 2’

M.D.Winn, York, March 22nd/23rd 2005 Use of new libraries Core library (CMTZ, CMAP, CSYM, utilities) mtz2sca, bp3/crank, mapslicer + other enquiries MMDB ccp4mg, coordinate utilities Clipper pirate, clipper utilities cctbx phaser, pointless

M.D.Winn, York, March 22nd/23rd 2005 Coordinate Utilities ncont pdbcur summarise PDB contents delete H atoms keep only most probable conformation delete atoms with occupancy < cut-off (def. 0.0) coord_format assign chain IDs when blank pdb_merge merge chains or keep separate chainsaw poly-Ser model based on input alignment In response to user requests, and for automated MR:

M.D.Winn, York, March 22nd/23rd 2005 Coordinate Utilities (2) Why old-fashioned keyworded application programs? familiar it works python scripts not yet migrated from developer to user ?! At some point, migrate to use python interfaces to mmdb and mmut Most are simple wrappers to MMDB functionality: This is as it should be but user-accessibility still important.

M.D.Winn, York, March 22nd/23rd 2005 cctbx sourceforge.net/projects/cctbx

M.D.Winn, York, March 22nd/23rd 2005 Future Release Plans

M.D.Winn, York, March 22nd/23rd 2005 Lots in the pipeline: ccp4mg pirate, buccaneer new Mosflm GUI Coot SSM BP3, CRUNCH Phaser Phil’s OO point group scorer + update to usual suspects + stuff from automation project The shape of things to come... March 2004

M.D.Winn, York, March 22nd/23rd 2005 Still in the pipeline: ccp4mg 2.0 buccaneer new Mosflm GUI (“late summer 05”) Phaser 2.0 pointless (available now) Acorn + stuff from automation project Medium term: ccp4i back-end: database handler replacement of legacy programs The shape of things to come...

M.D.Winn, York, March 22nd/23rd 2005 To re-write or junk: act, angles, contact, distang coordconv mtz2various, xdldataman mtzmnf, mtzMADmod, freerflag restrain surface/volume MDW’s hitlist March 2004

M.D.Winn, York, March 22nd/23rd 2005 Long-term issues Change of emphasis to modern tools. E.g. function objects accessed from applications, scripts, MG. What are boundaries to graphics, automation, traditional suite ?? Databases are great. Do we make this a dependency of CCP4? Simplify or expand GUI? Deal with different GUIs for automation.... Workflows. Flexibility vs. focus. March 2004

M.D.Winn, York, March 22nd/23rd 2005 CCP4 Licence Status

M.D.Winn, York, March 22nd/23rd 2005 Academic licence Commercial licence Unlicenced users.... Expires on 31st March 2005 New licence available soon:

M.D.Winn, York, March 22nd/23rd 2005