Future Plans/Projects for CCP4i

Author: Peter Briggs
Revision: 0.7 Date:23/2/2006


Background and history

This document briefly summarises ideas emerging from discussion with Eleanor Dodson 3/12/2003 @ DL. Since then other ideas have added as suggested, including those from the CCP4 Annual Developers Meeting 2-3/3/2004.

This document was discussed with Eleanor Dodson and Johan Turkenburg in York 29/7/2004, and subsequently updated.

The most recent revision was by Peter Briggs in February 2006, following CCP4 release 6.0.


#4 AMoRe interface Filtering of solutions, search for multiple monomers
#6 Matthews task Get molecular weight from sequence or coordinates
#13 New features for MapSlicer Implement highest priority options (masks, colours, greyscale)
#14 Managing CCP4 projects and directories A number of requested features
#17 F2MTZ interface for CNS Functionality to be added
#23 Data Harvesting Management Tool Improve interfacing to PDB_EXTRACT


New/Improved Task Interfaces

2. Integrate Prephadata, Rantan, Acorn, SHELX tasks into a single HA solution task

29/4/2004: Very low priority

29/4/2004: This should be dropped for the time being.

4. AMoRe interface

High priority: change the way that solutions are filtered and sorted (with EJD)

Actions: EJD to provide script to look for multiple monomers in asu.

5. Bring SSM into e.g. BEAST to perform automatic alignments?

29/7/2004: Low priority

29/7/2004: This idea needs some clarification. Would it use the standalone version of SSM or the web service at the EBI? There was a suggestion that Pryank could be asked to investigate.

6. Matthews task

29/7/2004: High priority

EJD: PDBSET can be used to get the sequence given a PDB file.

Actions: EJD would like to be provided with a list of weights for each residue type. PJB can get this from get_prot?

8. Store header information from Refmac

29/7/2004: Possibly add a function to the Edit Restraints task to import the header information from another file.

More important: Refmac needs to use RLINK instead of LINK records, which means that Refmac can't currently run on files taken from the PDB archive (29/7/2004).

13. New features for MapSlicer

29/7/2004: High priority

Some functions were identified as being the most important:

For the present other features are not so important:

17. Change to F2MTZ interface for importing CNS etc files

29/7/2004: High priority (also this is in bugzilla?)

23. Improvements to Data Harvesting Management Tool for PDB_EXTRACT

29/7/2004: High priority

25. Enable sketcher to be launched as a standalone task

26. Add new options to MOSFLM-in-batch interface


See also bugzilla #705

Task Browser Functionality

1. Improve presentation of tasks and modules to user

29/7/2004: Low priority

Action: EJD to send PJX an updated list of tasks reordered for each module (29/7/2004).

14. Managing CCP4 projects and directories

29/7/2004: Very high priority

Introduce a number of new features to make it easier for users to manipulate/interact with projects:

See also suggestions from Jan Dohnalek bugzilla #430

15. Shortcuts to preferences and configuration options

29/7/2004: Low priority

16. Improvements to job database and viewer

29/7/2004: Low priority at present:

See also suggestions from Jan Dohnalek #430

20. Improve the way that logfiles/graphs are presented

Actions: EJD to add/improve summaries for e.g. SCALA (29/7/2004)

CCP4i Infrastructure

3. Create a CCP4i "command library"

7. Split CCP4i into resource manager plus interface

29/7/2004: Low priority

10. Tcl package loading for CCP4i core code

11. Develop concept of "projects" to fit in with MOLE and MOSFLM

PJB provided Jeff Battye (MOSFLM) with a description of CCP4i projects to facilitate this process.

22. Button/option to launch e.g. Coot or graphics program to view results

Miscellaneous Suggestions

9. Starter kit of external packages

Actions: PJB to talk to Clemens Vonrhein about how to go about checking for dependencies when installing (29/7/2004)

12. Develop interface style guide and common icon library

Completed Projects

21. SHELX interface

29/7/2004: High priority

  • Interface based on Thomas Schneider's SHELXD interface extended to also run SHELXC and SHELXE.
  • Need to download SHELX suite from SHELX site
  • Need to download hkl2map interface from Thomas
18. CreateLabinLine updated to accommodatee groups of 4 HL Coefficients

29/7/2004: High priority

  • From Kevin Cowtan 7/7/2004:

    It would be nice if it were possible to select all four HL coeffs in a single mouse click. Currently you need 2 GUI lines and must select A and C with B and D being selected automatically. Some sort of CCP4i widget for 4 HL coeffs is needed.

  • A similiar mechanism might also be useful elsewhere for F(+), sigF(+), F(-), sigF(-) "quartets".
19. Improvements to the facility to export task packages

29/7/2004: High priority

  • From Kein Cowtan 7/7/2004:

    Packaging a large number of GUI modules is a real pain, given that there are 4 files per application. If there were some way of using a multipaste, or having a text area in which I could just past in a list of files/paths separated by whitespace, then that would make life much easier. Or if there is any way I can export a package using a script, that would do too.

29/7/2004: More suggestions from Kevin:

  • Enter a path and task basename which would automatically populate the export interface
  • Facility to save settings for recall later on
24. Add CONTACT to the program list in CCP4i .
13. New features for MapSlicer

29/7/2004: High priority

Some functions were identified as being the most important:

  • Add support for mask files (not currently implemented)
  • Greyscale (prototype implementation exists)
14. Managing CCP4 projects and directories

29/7/2004: Very high priority

  • "Short-cut" to change between projects without having to go to the Projects&Directories window each time
16. Improvements to job database and viewer

29/7/2004: The highest priority option was:

  • Options to sort and search within the jobs window, and to have selective views (e.g. don't show certain jobs for example those that are FAILED or KILLED)

Peter Briggs p.j.briggs@dl.ac.uk