[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[SA_Scat] ATSAS 2.8 released

Dear Small-Angle Scatterers,
ATSAS 2.8.0 is released. Academic users can download it fromhttps://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 queriesto https://www.saxier.org/forum/viewforum.php?f=18
With best regardsATSAS Team_______________________________________________sa_scat mailing listsa_scat@iucr.orghttp://mailman.iucr.org/cgi-bin/mailman/listinfo/sa_scat

Reply to: [list | sender only]