From pre@mrc-lmb.cam.ac.uk Wed Aug 31 14:28:35 2005
Date: Fri, 19 Aug 2005 11:53:10 +0100
From: Phil Evans <pre@mrc-lmb.cam.ac.uk>
To: ccp4bb@dl.ac.uk
Subject: [ccp4bb]: Pointless typo (in office)

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It has been pointed out to me that the ftp address was slightly wrong
in my previous post, here is the corrected version

   These programs are on our ftp site if anyone is interested, as
Linux executables at present

ftp://ftp.mrc-lmb.cam.ac.uk/pub/pre  (anonymous ftp)

pointless.linux   Linux executable for "pointless"
pointless.html    preliminary documentation for pointless
othercell.linux   Linux executable for "othercell"

"Pointless" at present does two things

1) reads an unmerged mtz file (eg from Mosflm) and scores all the
possible Laue groups consistent with the unit cell dimensions.

2) given a test dataset (merged or unmerged) and a merged reference
set, in cases where there are alternative indexing schemes (either
from explicit symmetry (eg P3) or from accidental lattice overlaps) it
will score the alternatives for the match to the reference set.

In either case, the test dataset may be written to a new mtz file
reindexed with the "best" solution (not necessarily the correct one,
caveat emptor!).


"Othercell" reads a set of cell dimensions and optionally a target set,
and lists the possible reindexing operators to alternative cells.

These programs are very much under development, are not guaranteed
(though I believe they work & will welecom any feedback) and are
liable to change & update without notice. They will end up in the CCP4
distribution in due course.

I haven't released the source code as they are not straighforward to
build at present: this will be easier following the imminent (or at
Real Soon Now) CCP4 release 6.0. They depend on clipper & cctbx
libraries which will be in that release.


Phil Evans