Hello,

We (finally!) have the new 2.1.4 release (Format Converter and Analysis) 
out available on the download site:

   http://www.ccpn.ac.uk/ccpn/software/downloads-v2/

This is expected to be the final 2.1 release modulo bug fixes (so no new 
functionality will be included there, but it is supported).  The "leading 
edge" release will be 2.2.

The remainder of the email is mainly about Analysis.

Importantly Analysis now contains up-to-date in-program documentation.

Some pre-compiled releases are not available yet.  But there is an OSX 
10.6-specific build for the first time.

Dan is making some nice "packages" for Linux (Debian/Ubuntu, Redhat/SUSE) 
and an OSX dmg and a Windows version as well.  This will in future be the 
way to get the pre-compiled releases but for now we are also providing the 
old system for getting pre-compiled releases, until we see how it goes for 
the new way.

There is no more configRelease.py for the pre-compiled releases, they 
should just work out of the box.  (The one downside to this is that the 
ccpnmr/c/environment.txt file will not work without editing to change 
directories but the pre-compiled releases are generally not expected to be 
re-compiled.)

We'll (likely) officially switch the upgrade server over from 2.1.3 to 
2.1.4 on Monday.  So for now, if you want the release you have to go to 
the download page to get it.  And for now, if you have 2.1.4 do *not* try 
and do an upgrade because it will fall over if you do (it will try and 
install 2.1.3, or something equally daft).

This release is the first that uses Python 2.6.  (And I think at least one 
of Dan's efforts will use 2.7.)

There is a new script in the bin/ directory called extendNmr.  This is the 
first attempt to put some of the Extend-NMR functionality into the 
Analysis release but be warned that it is early days so we expect teething 
problems.

A lot of what is new in the Analysis release is documentation, so 
hopefully the help (the ?) buttons will now work.  Again, this is not 
expected to be the final say on this documentation (in particular there 
are some glitches in the markup) so feedback on the content is welcome.

There is an important new piece of functionality courtesy of Dan and 
available via the Peak --> Peak Separator menu.  I'll leave it to Dan to 
explain what this does.  A note for compilers is that there are two extra 
flags in the environment.txt file that the installation script (for now) 
sets on, so

   OPENMP_FLAG = -fopenmp
   OPENMP_LIB  = -lgomp

We just found out that this caused a problem with gcc 4.2 on our 32-bit 
Linux box so these flags might need commenting out in environment.txt. 
(The compilation did not fail but the running did.)  We'll probably need 
to change the script to ask the question of whether they should be on. 
They are there so that the Peak Separator functionality can take advantage 
of multi-processor computers (i.e. it makes the calculation a lot faster).

Notable changes from the original 2.1.3 are listed below (excluding bug 
fixes).

Wayne

Added tool-tips and in-program documentation

Added Bayes peak separator functionality

Simplified experiment type setting using classification sub-menus and 
common types

Print window dialog extended so that you can specify which spectra and 
peaks are drawn, independently of what is shown on the screen, and you can 
now specify the tick font and spacing, and specify the scaling in terms of
cms or inches per unit (or unit per cms or inches) instead of in terms
of percentage.

Added HADDOCK, for macromolecular docking on remote server, to main 
Analysis Structure menu

Added functionality to extract diffusion coefficients from DOSY pesudo-2D 
data, including gradient strength NMR series and Aexp(-Bx^2) fitting

Added check for seq assignment system if linked spin systems go through 
proline or fall off edge of sequence

Added Find Reciprocal Peaks (return peaks) button to NOE Contributions 
system

Added concentration units for Kd calculation

Added creation of co-linearity restraints to H-bond generation

Added FixProchiralSwaps macro: to separate prochirals with two distinct 
shifts if they get mixed up

Added sequence page-wrapping, changable fonts and greyed-out unassigned 
residues for secondary structure chart

Added Show Peaks and Show Restraint funtions for violations

Added "Synthetic?" column for peak list table

Added whole-ensemble RMSD

Editing of experiment reference dimensions & transfers simplified: A<->B 
rather than A->B, B->A

Stripping peaks now done in strip axis ppm order

If you display strips in a window and it is closed then it will be opened