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ATSAS release 2.7 is available

Posted: 2015.10.07 18:09
by AL
Download ATSAS 2.7

New programs:
  • sreflex: flexible refinement of high-resolution structures based on SAXS and normal mode analysis;
    supalm: rapid superposition of high and low resolution models (including EM density maps) using spherical harmonics;
    datshanum: quantitative assessment of useful angular data range;
    datmow: molecular weight estimation;
    SASpy: ATSAS plugin for PyMOL.
Changes in programs:
  • all programs: bug fixes and minor improvements;
    all programs: updates to the manuals;
    ambimeter: now allows to control which files are created;
    autorg: improved identification of Guinier region;
    bodies: predict scattering patterns and provide dummy atom models of supported body types;
    crysol and cryson: missing experimental data points in fits are now set to 0.0; include experimental errors in output by default;
    dammif: maximum_beads option to avoid excessive memory use if incorrect parameters are specified;
    datclass: multi-class classification (compact, extended, flat, random-chain, ...) of experimental data;
    datporod: also accept non-regularised experimental data;
    ffmaker: accept up to 5000 form factors;
    gnom5: accept beam profile for slit smearing;
    oligomer: changed column order in fits to be consistent with other programs;
    pdb2seq: allow to select a particular chain of a multi-chain PDB file;
    • support for 1000+ data files,
      adaptive zoom,
      improved filtering,
      fit wizard updates,
      new SVD wizard,
      regrid angular vector,
      integration of sreflex,
      manual porod volume estimation,
      support slit profiles and infinite slits in gnom,
      online file properties,
      automatic check for new ATSAS versions,
      generated files no longer have temporary file names as parents;
    svdplot: now available on all platforms, but does not call sasplot for immediate plotting (use the SVD wizard of primus/qt instead);
    • added option for dynamic reloading of files updated during the sasplot session,
      wildcards in the command line become available for loading multiple files,
      option parsing now supports both '/' and '-' symbols.
Removed programs:
  • ranlogs;

ATSAS 2.7.1 is available

Posted: 2015.10.27 16:23
by AL
Mac OS X: fixed dependency issues we had in 2.7.0.

Changes in programs:
  • crysol:
    • improved handling of zero intensities,
      if constant subtraction is applied: do not modify experimental data but the predicted,
      improved handling of dummy residues,
      crysol/qw: updated to provide the same output as command-line version;
    dam2is: removed unnecessary "fb" option;
    all dattools: improved data range selection on compare, average etc.;
    datmerge: reduced memory footprint if used with many input files;
    datmow: fixed crash on too short a data range;
    gajoe: added "seed" option;
    • save/use manually updated concentration,
      fixed input to adjust,
      fixed crash in Rg wizard;
    sasdoc: fixed random crashes on Mac;
    sasrefcv: fixed crash when processing SANS data;
    sreflex: added "first" option and fixed crash on input coordinates missing alpha carbons;
    svdplot: significant performance improvements.

ATSAS 2.7.2 released

Posted: 2016.06.15 15:41
by AL
openSUSE 13 is now supported.
CentOS 7: fixed packaging bug preventing installation on recent systems.

Changes in programs:
  • alpraxin/supalm: similar output of transformation matrix;
    autorg: added --minrg option;
    bodies: improved range and data checks;
    • more consistent reporting of the Rg values in output,
      ignore points with zero intensities rather than setting to a low number;
    cryson: fixed problem when passing multiple .pdb files;
    damaver: Improved handling of models not centred on the origin;
    dammin: fixed parsing of along/across command line option;
    • improved implementation of cormap test, fixed off-by-one error,
      optimised clique finding for large numbers of input files;
    ffmaker: accept --smax option;
    • allow anisometry=unknown,
      append .log to the log file name if it is specified without a suffix;
    gnom5: improved handling of 'infinitely long slits' option;
    datgnom5: Use default of s*Rg=8 if no --last point is specified;
    gajoe: fixed several issues in the 'own pool' option;
    • set 10 as minimum number of structures,
      improved handling of symmetries;
    • allow symmetry up to P9,
      use distinct chain ids for symmetry mates;
    shanum/datshanum: improved range and data checks;
    • removed crysol option '-def' when calculating initial Chi2 for report,
      increased threshold of initial connectivity check to 11.0 Angstrom,
      correct path separator '\' on Windows;
    damminqw, gasborqw: fixed issues with parsing old-style gnom files;
    polysas: improved handling of error returns of datgnom/datporod;
    • fixed bug with high CPU time,
      added /nsim option;
    saspy: use SUPALM instead of SUPCOMB;
    (all programs): fixed problem with CR (old Mac format) line endings.
Download ATSAS
Remember to remove any previous ATSAS versions before installing 2.7.2