[ccp4bb]: Release of Mosflm 6.2.0

[Harry Powell <harry@mrc-lmb.cam.ac.uk>]

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Mosflm version 6.2.0 is now available as a build-it-yourself tarball and
as pre-built executables built on the following platforms/operating systems;

	Alpha OSF/1 (Tru64 UNIX) version 5
	SGI Irix 6.2
	SGI Irix 6.5
	PC Linux (built under SUSE v 7.3 with gcc/g77)
	Macintosh OS X version 10.1.3
	Macintosh LinuxPPC (built under SUSE v 7.3)

Installation of a version of CCP4 no earlier than version 4.1.1 is recommended.

It is available via two routes:

(1) via http from our website http://www.mrc-lmb.cam.ac.uk/harry/mosflm

(2) via anonyomous ftp (command line only, not through web browsers);

	ftp ftp.mrc-lmb.cam.ac.uk
	user anonymous (+ your username as password)
	bin
	cd pub/mosflm/ver620
	
---------------------------------------------------------------------- 
There are a number of developments from version 6.11; 


* New detectors - ADSC Q210, Q315
* command line control of autoindexing and mosaicity estimation
* mosaicity estimation improved
* postrefinement for fine phi slicing improved (now default algorithm)
* WAIT command modified to include seconds and a final delay if reading
  from a slow device
* overall improvements geared towards automation
* Changes to the use of the variable CCOMEGA
* Autoindexing using different images from the same crystal
* many small bug fixes



* New detectors - ADSC Q210, Q315 
---------------------------------
The two new ADSC detectors, the Quantum 210 and 315 are now included
in the list of those supported by Mosflm without modification or need
for licences.  For Q315 unbinned images_only_, some program parameters
need to be altered and the program rebuilt. These unbinned images are
each ~75Mb, so you need to be sure your machine has sufficient
hardware resources before processing them anyway.

* command line control of autoindexing and mosaicity estimation
---------------------------------------------------------------
The command line control of autoindexing has been improved, and
mosaicity estimation is now available from the command line in an
autoindexing job (via MOSAIC ESTIMATE).

* mosaicity estimation improved
-------------------------------
The values returned from mosaicity estimation are now more realistic,
especially for crystals with higher mosaicity and/or higher
backgrounds in the images.


* postrefinement for fine phi slicing improved (now default algorithm)
----------------------------------------------------------------------
This has been improved considerably and is now the default mode
(previously available by specifying POSTREF MULTI. Use the old-style
postrefinement now with POSTREF NOMULTI).


* WAIT command modified to include seconds and a final delay if
  reading from a slow device
---------------------------------------------------------------
The WAIT command has been modified to take into account those
detectors/beamlines with short exposure and short readouts. e.g. 
WAIT 0 15 will wait for 0 minutes 15 seconds for the next image if it
isn't ready.


* overall improvements geared towards automation
------------------------------------------------
Many small changes to improve flow of the program, in order to allow
more automation in processing.


* Changes to the use of the variable CCOMEGA
--------------------------------------------
The crystal orientation around the X-ray beam direction is refined
using spot positions, and followed with the variable CCOMEGA.
Previously, it was possible for CCOMEGA to refine to significant
non-zero values if crystal slippage had occured. CCOMEGA is actually
defined in terms of the orientation of the detector, rather than the
crystal, and it should not, therefore, vary as a function of the image
number. To correct this anomaly, any change in CCOMEGA is transferred
to an equivalent change in the crystal missetting angles (PHIX, PHIY,
PHIZ) and CCOMEGA is reset to zero for each image.

Thus, in the summary file, CCOMEGA will now always be close to zero.
Because the orientation around the X-ray beam (determined from spot
positions) is generally less well defined than the misetting angles
refined by post-refinement, the new refined missets (PHIX, PHIY) may
appear to be slightly noisier than when using previous versions of the
program. This is artefactual, the actual precision of the crystal
orientation is the same.

Note that if the refinement of CCOMEGA is fixed (REFINEMENT FIX
CCOMEGA) then this component of the crystal orientation will not be
refined. This is NOT recommended.

======================================================================

* Autoindexing using different images from the same crystal
-----------------------------------------------------------
If a separate autoindexing matrix is derived from different images from
the same crystal, it is possible that that the autoindexing will
select different, but symmetry related, orientations for the crystal.

In the particular case where the cell parameters are being refined
using two (or more) segments of data (eg separated by 90 degrees in
phi), and the crystal orientations for the first image in each segment
are sufficiently different (due to slippage) that different
orientation matrices are required to get a good prediction, this could
lead to an error message in earlier versions of the program. 

To avoid this difficulty, the orientation matrix derived from a second
or subsequent autoindexing operation is permuted, according to the
symmetry operations of the space group, to obtain the matrix that is
closest to that obtained from the first autoindexing run. Previously
this was implemented for the old (REFIX) style autoindexing but not
for the new (DPS) indexing.


* many small bug fixes
----------------------
With luck you won't notice these!


Harry 
-- 
Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills
Road, Cambridge, CB2 2QH