News of CCP4 Release 6.1 CCP4 Newsletter 47 Winter 2007

News of CCP4 Release 6.1

Peter Briggs, Martyn Winn, Charles Ballard, Francois Remacle, Norman Stein and Ronan Keegan

CCP4, CSE Department, STFC Daresbury Laboratory, Warrington WA4 4AD

1 Introduction

The current release of the CCP4 software suite is version 6.0.2, which was made available in December 2006 and which has previously been described in some detail in an article in newsletter 44. This article outlines the new and updated programs and features that are currently scheduled for inclusion in the next major release of CCP4, version 6.1, due out later in 2008.

2 Major Changes in CCP4 6.1

2.1 New programs

A number of significant new programs will be included in CCP4 6.1:

There are also new utility programs scheduled for inclusion:

It should be noted that many of these programs have been available for some time already, either via the CCP4 Prerelease Pages at or via their own project-specific pages. However, their inclusion in CCP4 6.1 means that users will no longer have to download and install them separately.

2.2 Updated Programs

In addition to the new programs outlined in the previous section there are various updates to many of the existing programs in the suite. These include:

Please note that these version numbers are correct at the time of writing but may be superseded by newer versions before CCP4 6.1 is finally released. The latest versions of COOT and CCP4MG will also be made available for download with CCP4 6.1.

2.3 Changes to Graphical User Interface CCP4i

The improvements and changes to CCP4i are described extensively elsewhere in this newsletter. They include new task interfaces for the new programs plus many new core features and enhancements.

2.4 New Libraries

The release of CCP4 6.1 will include the new DiffractionImage library, which provides a set of C++ functions (plus wrappers in different languages including Tcl and Python) for handling diffraction image data from a variety of sources.

DiffractionImage also comes with a set of utility programs:

2.5 Deprecated and Withdrawn Programs

As part of the CCP4 6.1 release a number of programs have been designated as "deprecated", in anticipation of removing them completely from future releases. These programs have either been superseded by superior programs, or have fallen out of mainstream use. They are:

The source code of deprecated programs will still be included for download, however they will not be built as part of the standard installation process and will not be included in the binary distributions that CCP4 provides.

2.6 Other changes and new features

There are various miscellaneous changes and features scheduled for CCP4 6.1:

3 Current Status and Availability

At the time of writing (January 2008) there are currently still a few components and features which have not yet been fully integrated into the suite, however initial test versions have been made and are undergoing testing with a selected group of developers and users.

It is planned that a small number of additional test releases will be made over the next couple of months ahead of the full public release. If you are interested in trying out a trial version of 6.1 then please contact

CCP4 6.1 is scheduled for a full public release sometime in spring 2008. Watch for announcements on the CCP4bb mailing list and other crystallographic lists, or check the CCP4 home page for news.

Finally, this article reflects our current state of knowledge about the expected content of CCP4 6.1, however it is possible that there may be some changes before the public release. It is recommended therefore that you check the list of significant changes that is distributed with the suite and linked from the main documentation index.

4 Acknowledgements

The CCP4 project is a collaborative effort and continues to thrive through generous contributions of time, energy and software from members of the UK and international PX communities. Unfortunately time and space do not permit the acknowledgement here of all these valuable contributions, however a list of acknowledgements is included in the current release, and acknowledgements for the specific developments described in this article are given below:

The CCP4 suite is maintained, developed and released by the CCP4 group in the Computational Science and Engineering Department (CSED) at STFC Daresbury Laboratory, and comprises Charles Ballard, Peter Briggs, Maeri Howard, Ronan Keegan, Francois Remacle, Norman Stein and Martyn Winn.

The CCP4 project is supported by the BBSRC, by income from commercial distribution of the software, and by STFC Daresbury Laboratory. CCP4 would also like to thank the many people past and present who support the project, both with their time and with their contributions to the software suite itself - without which the project would not be able to exist.