CCP4mg Liz Potterton, Stuart McNicholas, Martin Noble, Jan Gruber

Version 1 Objectives mg Solid infrastructure for subsequent development (multi-developer project) Display of molecules, surfaces (+electrostatics) and maps Presentation graphics and movies Structure analysis tools

Atom typing mg ‘Refmac’ monomer library accessed via Libcheck EBI auto-generated monomer library should have same content (but different file format) to Refmac library MMDB provides access to EBI monomer library & fast graph matching Current CCP4mg functionality: maps imported models to either dictionary. No handling of modifications, monomers not in the library, links handled poorly.

Supported Systems mg Distributed for: ● Linux: Fedora 1,2,3 and SuSE 9.1 ● Windows: 2000 and XP (user must install tcl/tk, blt and python) ● Mac OS X 10.3 (user must have X11 installed) ● IRIX 6.5, Solaris 8, Tru64 5.0

Supporting Linux mg The problems Too many of ‘em, bugs, user installation preferences. The answer (we hope) We will distribute one download-and-go package Big new 64bit machine Installed VMWare Fighting to install guest system

Version 1.1 mg Incorporate Coot model building functionality … and other crystallographic functionality?? Side effect: develop API for ‘plugin’ applications Key ?? It’s a question – your comment welcome ** … ** Requires other folks help

Incorporating Coot Functionality mg Based on same libraries - talk same language e.g. ‘residue’ = MMDB CResidue Interface between CCP4mg and Paul’s code.. ‘Please refit this residue in this model given this electron density map’ ‘This is the new model’ **Paul**

Refinement tools mg Smooth interface to Refmac (‘quick’ & via CCP4i?) Save replayable log of structure edits to CCP4i database Structure evaluation and ‘go to next bad residue’ using information from Refmac (Procheck & Whatcheck?) Tidy atom naming (other help with submission?) **Refmac will output structure evaluation**

General Utilities mg i.e. Tools which will be required for Model Fitting but might be used by other applications Structure editing (+ track changes for undo and record) Record to CCP4i database Select active atom, residue and/or range Interactive move active object **CCP4i database needs to be server**

Plugin Applications mg A little infrastructure is required to enable item on menu and import of code (a useful Python feature is runtime import of Python module which may be interface to C++ library) Programmer documentation of GUI and services Working examples Customer support Socket input from other processes

Promotion mg We attended all major crystallographic conferences (ECM, AsCA, ACA) and contributed to CCP4 workshops Will do the same next year Have been invited to workshops in Cambridge and at Diamond – will tout for more similar invites

Thanks.. mg Eugene, Kevin, & Paul for libraries/code Garib and Alexei for monomer library Daresbury team for support Phil and Martin for feedback & advice

Embedded Tcl/Tk GUI renderer Graphics thread MMDB Model data & functionality Clipper Maps openG L JPEG etc. Main thread overall program control define GUI & handle user input Applications Python C/C++ SWIG interface Graphics renderer Model handling Map handl er socket connection Applications Program Structure mg