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Since Martyn has just announced this, I would like like to advertise that Pointless can do four distinct tasks:- 1. Determination of Laue group (Patterson group) from symmetry in an unmerged intensity file, and possibly space group from systematic absences 2. Testing of alternative indexing schemes to find one which matches a (merged) reference dataset, in cases where multiple indexing schemes are possible (eg P3, orthorhombic with a ~= b, etc, etc) 3. Checking the centre of the diffraction pattern (Friedel symmetry) to detect misindexing along the rotation axis, by an R-factor grid search. 4. Reindexing & changing space group (merged or unmerged files). This covers most of the functionality of the CCP4 program REINDEX. Task 3, centre checking, follows a discussion on this problem on the ccp4BB a few weeks ago. See documention on the CCP4 site Phil Evans > > Dear All, > > CCP4 now has a "Prerelease Page" at > http://www.ccp4.ac.uk/prerelease_page.php > > CCP4 Prerelease Software refers to software that is not included in the > current official release, but which will be included in the next CCP4 > release. It is made available here separately, but is not integrated yet > into the CCP4 suite. We believe this software to be ready for use. > However the level of support, in terms of binaries and installation, may > be limited. > > Specifically, there is now: > > Buccaneer (Kevin Cowtan) > ======================== > > This is the same binary version (for Linux and Mac OSX) as currently > available from York (i.e. 0.4.2), but includes a standard reference > structure library and an updated GUI so you don't need to worry about > selecting a reference structure any more (unless you want to). > > Pointless 1.0.8, Othercell (Phil Evans) > ======================================= > > These are the same files that are available from the Cambridge site, > except that Windows executables are also included. > > Regards > Martyn > > >
