[SA_Scat] ATSAS 2.8 released

[stephen.king at stfc.ac.uk]

Dear Small-Angle Scatterers,

ATSAS 2.8.0 is released. Academic users can download it from
https://www.embl-hamburg.de/biosaxs/download.html

The features of this release include:

New OS
======

Ubuntu 16 and Debian 8 are now supported.
Debian 6 is no longer supported.
macOS installation became simpler.


New Programs
============

  * secplot - point-and-click interface to process SEC-SAXS data;
  * sasres  - resolution estimate of ab initio shape reconstruction;
  * parcoor - partition protein coordinates (PDB) into subdomains according to dynamics (NMA);
  * seqstat - get statistics about a protein from its amino acid sequence;
  * pdbstat - get statistics about a protein in a PDB file;
  * databsolute - normalise a SAXS curve to an absolute intensity scale;
  * adderrors - simple tool to add simulated experimental errors to a dataset.


Removed Programs
================

  * supmon;
  * supcomph;
  * sashaqw;
  * autorgqw (use primus/qt instead);
  * seq2mw (use seqstat instead);
  * gnom version 4 is replaced by version 5 (formerly known as gnom5).


Changes in Programs
===================

  * All:
     - improved random number generation (WELL512);
     - filter out 'bad data' (e.g. with a negative standard error) from input data files;
     - performance improvements with BLAS/LAPACK, kd-trees and reduced memory consumption;
     - fixed typos and improved online help text, improved error handling and fixed reported issues;
     - many improvements to libsaxsdocument (for details see https://github.com/emblsaxs/saxsview/pulls?q=is%3Aclosed).

  * coral:
     - increase the allowed maximum distance from the origin to 1000 Angstroms,
     - loop-db now a single file in binary format (ATSAS now installs faster);

  * crysol:
     - When using constant adjustment, add it to predicted curve, rather than subtracting from the experimental curve,
     - more consistent reporting of the Rg values,
     - skip rotamers when reading a structure,
     - now supports all elements up to californium,
     - allow up to 99th order spherical harmonics;

  * cryson:
     - allow up to 99th order spherical harmonics;

  * dam2is:
     - removed --fb option (order of Fibonacci grid);

  * damaver:
     - report model resolution as computed by SASRES;

  * dammif:
     - use shape classification with DATCLASS to choose starting shape;

  * datgnom (version 5):
     - default to a choice of the angular range so that Smax * Rg = 8;

  * datmerge:
     - avoid unnecessary rebin when merging datasets on identical s axes,
     - improved merging if input files are on different s axis,
     - improved scaling algorithm;

  * datshanum:
     - store Shannon fits within experimental angular range only;

  * datvc:
     - allow overriding Rg and I(0) on command line,
     - accept .dat/.int files;

  * em2dam:
     - simplified command-line interface, improved prediction of DAM and automatic threshold prediction;

  * eom:
     - add background to predicted curve, rather than subtracting from the experimental curve,
     - include experimental errors in .fit files;

  * monsa:
     - improved format of output .pdb files;

  * sasrefcv/mx:
     - added support for symmetry up to P9(2),
     - increased maximum number of subunits to 15;

  * supalm:
     - added support for superposing MONSA models,
     - changed format of output transformation matrix to match supcomb;

  * supcomb:
     - added --proximity and --fraction options for fast calculations;

  * ffmaker:
     - allow arbitrarily many form factors;

  * sreflex:
     - HETATM entries are now incorporated,
     - faster connectivity filter that considers all atoms,
     - additional breaks score based on sequential connectivity,
     - clashes score relative to molecular weight,
     - added to report: RMSD to initial structure, new breaks and clashes scores,
     - simplified user interface;

  * saspy:
    - Rg, Chi2 and NSD values now reported to PyMOL console (mainly for Windows users),
    - set working directory from configure tab (requested by Windows users),
    - PDB coordinates are written to file for CRYSOL and SASREF runs.



ATSAS installation guidelines:
https://www.embl-hamburg.de/biosaxs/manuals/install.html

If you have questions or problems using ATSAS, please post your queries
to https://www.saxier.org/forum/viewforum.php?f=18

With best regards
ATSAS Team