ATSAS release 3.0 is available

ATSAS for Linux and Mac, general installation issues, ATSAS online etc.
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AL
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ATSAS release 3.0 is available

#1 Post by AL » 2019.11.01 14:40

Download ATSAS 3.0
(academic users only)


Supported platforms:
  • Windows 7, 8 and 10;
  • macOS 10.12 Sierra, 10.13 High Sierra, 10.14 Mojave;
  • Ubuntu 16 and 18;
  • Debian 9;
  • Red Hat/CentOS 7.
New programs:
  • cif2pdb - converts mmcif files to pdb format; temporary module to use for ATSAS programs that are not yet mmcif-compatible;
  • damemb - generates cubic search volume for membrane proteins;
  • elllip - generates ellipsoidal model of a liposome;
  • bilmix - modelling of polydisperse unilamellar lipid vesicles with asymmetric density profiles;
  • lipmix - modelling of polydisperse unilamellar/multilamellar lipid vesicles;
  • datmif - ab initio modelling directly to experimental SAS data, without p(r);
  • datresample - statistically correct resampling of experimental data frames;
  • nmator - normal mode analysis in torsion-angle space; optimized for nucleic acid structures;
  • imsim - simulates 2D scattering data from calculated scattering intensity from crysol (.abs);
  • im2dat - radial averaging of 2D images to 1D scattering patterns;
  • imop - image operations similar to datop, e.g. addition, subtraction etc;
  • flexbin - quaternary structure modelling of a dimeric complex formed by flexible subunits.
Removed programs:
  • checkcomplex;
  • adderrors.
Changes in programs:
  • all: general fixes and improvements;
  • bunch: keeps a list of up to 100 best solutions;
  • pre_bunch:
    - added mmcif support,
    - improved sequence alignment and output on error;
  • crysol:
    - added internal border layer computation,
    - added anomalous scattering computation,
    - output of calculated scattering on an absolute scale (.abs);
  • crysol 3.0:
    - added capability for user-defined contrast multipliers,
    - added support for dummy beads,
    - output of calculated scattering on an absolute scale (.abs);
  • dattools: validated and improved error propagation;
  • damesv/monsa: liposome generation enabled;
  • gasbori/gasborp/gasbormx: outputs the monomer and oligomer intensities;
  • pdbtools (pdb2seq, pdbstat, seqstat):
    - improved PDB parsing,
    - added mmCIF support;
  • primus/qt:
    - improved (de-)smearing support and added all system types of gnom,
    - improved residual analysis for model-model and model-data fits,
    - improved plot configuration and export,
    - performance improvements;
  • saspy:
    - added support for crysol calculations with explicit hydrogens,
    - modified to be python 2 and 3 compatible.

mawhite
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Joined: 2011.08.15 22:18
Location: UTMB, Galveston, TX

Re: ATSAS release 3.0 PrimusQT Plots

#2 Post by mawhite » 2019.11.05 20:07

Hello,

The new Primus(QT) plots (on Linux) are terrific. There is much greater flexibility in in plotting styles and the plots are almost ready for publication. The one remaining issue is the inability to adjust the Font Size of the axis numbering. The numbering font could be tied to the axis Label font to produce great plots.

There is one other feature I would request. Is it possible for PrimusQT to read a configuration file (.XML) with the default Plot Styles? I would define default colour and Symbol/Line styles. For instance when reading a FIT file the first Data Entry would be Symbol only, and the Fit Entry a Line only. With such an ability making publication quality plots would be quick and simple.

Best regards,
Mark

ThiagoVSeraphim
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Posts: 1
Joined: 2019.11.07 23:26

Re: ATSAS release 3.0 is available

#3 Post by ThiagoVSeraphim » 2019.11.07 23:45

Hello,

The interface and functionality of the new ATSAS 3.0 is indeed terrific.
I noticed that a new program, FLEXBIN, has been released within the ATSAS package. I am wondering if there is further references about FLEXBIN, besides its manual.
I would be glad for any extra information shared.

Thanks,
Thiago

SaxsMax
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Posts: 350
Joined: 2007.08.03 19:16

Re: ATSAS release 3.0 is available

#4 Post by SaxsMax » 2019.11.11 10:54

Hi Thiago, so far there is no publication dedicated to FlexBin

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