CCP4 Molecular Graphics

Liz Potterton March 2001

Introduction
Why another molecular graphics program?
Progress So Far
When Will It Be Available?
How to Get Involved

Introduction

CCP4 is planning to develop a molecular graphics system which can be integrated with software to perform the many functions required by crystallographers, such as structure solution, structure analysis and comparison and creating presentation graphics. Initially we will be concentrating on creating a 'core' system which has the basic functionality to display molecules and maps. The core system will also provide a library of routines which any programmer can use to link their software into the molecular graphics. From the programmers perspective the molecular graphics would just be molgraphlib to complement mtzlib, symlib etc. Since the molecular graphics system will be freely available like other CCP4 software this means that any scientific developer can use molgraphlib to make their programs graphical and we hope, this way, that many people may contribute to the project. But we do expect CCP4 staff and collaborators to do a lot of the work to provide the essential scientific functionality.

Why another molecular graphics program?

Crystallographic model building can be semi-automated (rather than reliably totally automated) and the appropriate methods are very data dependent. So it is useful to tie the model building into a graphics system which can co-opt the crystallographer to help out with the tricky decisions. To date the development of automated methods has been restricted to laboratories and companies with their own molecular graphics system but an open CCP4 system could change this.
It would make things easier for the average crystallographer if one molecular graphics system provided an interface to a full range of functionality - model building, model analysis, interaction with databases, presentation graphics etc.. The design of the proposed system should make it possible to build in all the required functionality. CCP4 is in a better position than most individual groups to provide the resources for development and maintenance and to guarantee long term support for a large scale software package.

Progress So Far

There are several projects underway in CCP4 which will tie in with the molecular graphics. Eugene Krissenel, who works for CCP4 based in the MSD group at the , is developing a library to handle coordinate data . See here for progress on interfacing to the existing RWBROOK libraries, but this project involves much more than reading and writing PDB and mmCIF files - it will perform data validation atom, selection and molecular editing and will provide the basis for all functionality relating to molecule structures. Kevin Cowtan's Clipper project is providing a similar, basic library for handling experimental data and there are plans afoot to provide a similar map handling library.
Martin Noble at Oxford has volunteered to develop the graphics part of the system. Martin has written Aesop, a program for displaying molecular structures. CCP4 is going to hire two new developers to work on the the molecular graphics project. I will be coordinating the project and probably concentrating on the user interface.

When Will It Be Available?

We are more concerned to build a solid basis rather than produce something quickly so it will be probably be at least a year before anything is available. But we are keen to get feedback from users so will make the package available as soon as it has the minimal functionality to be useful. This means that a first release will probably not do significantly more than a program like RasMol.

How to Get Involved

We should be advertising new posts shortly but if you are interested in working on the project please contact me (lizp@ysbl.york.ac.uk).
If you are interested in following the project and contributing to discussion or even contributing code then sign up to the bulletin board - by sending a "subscribe 3dccp4" message to Majordomo@dl.ac.uk.