v0.94.10 2018-03-20

@Kohlbrecher Kohlbrecher released this Mar 20, 2018 · 17 commits to master since this release

  • The form factors "Ellipsoid i" "Ellipsoid ii" "EllipsoidalCoreShell", and "triaxEllShell1" have been disabled and replaced by a series of plug-in functions. Those replacements make use of a faster routine for multidimensional integrals (pcubature). Because of this an optional size distribution became part of the supplied plug-in form factors.
  • bug fix of unit conversion via clipboard
  • added a plug-in for a random flight structure factor
  • bug fix in the algorithm for calculating the resolution parameter in case of averaging neighboring data points
  • plug-in implementation of several variants of helices
  • plug-in for rectangular parallelepipeds have been extended so that it can have a size distribution of one, two or all three axis. The multiple integration is done by using the pcubature code from Steven G. Johnson
  • multi dimensional integration package "cubature" from Steven G. Johnson becomes generally available also in plug-ins (https://github.com/stevengj/cubature)

v0.94.9 2017-08-16

@Kohlbrecher Kohlbrecher released this Aug 17, 2017 · 48 commits to master since this release

  • changed scaling of SESANS correlation functions by factor 1/(2pi)^2
  • unit conversion for reading ASCII files corrected and extended
  • update to FFTW 3.3.6-pl2 did not work, went back to 3.3.5
  • update to gsl 2.4
  • bug fix: resolution bar was not plotted properly
  • Uncertainties on x and y axis are now plotted symmetrically from x+-Delta_x and y+-Delta_y.
    Before they were plotted from x+-0.5Delta_x and y+-0.5Delta_y.

v0.94.8 2016-12-16

@Kohlbrecher Kohlbrecher released this Dec 16, 2016 · 56 commits to master since this release

  • moved all peak functions into the plugin area.
  • Added the possibility to apply after the summation of all scattering contributions a final operator.
    At the moment between three operator can be chosen:
    • Unit operator which does not do anything with the data
    • Taking the Hankel transform 2pi*H[I(Q)] for converting SAS model into a projected correlation function G(delta),
      which defines the SESANS signal
    • Applying the operator from 2) and taking the exponetial function of it exp(2pi*H[I(Q)]) to get SESANS signal
  • For the extension to SESANS also an option for reading SESANS data has been supplied.
    The format has been defined by TU Delft and has the default extension *.ses.
  • added a model for of a self-fine random density distribution (gDAB) both under non-particular
    structures as well as under SESANS as a correlation function.
  • added a SESANS correlation function for a generalized Gaussian chain for Flory exponents between nu ϵ (0,1/2)
  • updated to FFTW 3.3.5
  • updated to sundials 2.7.0
  • updated to gsl 2.3
  • supplying some alternative integration routines for integrating over the size distribution
  • bug fix of sasfit_integrate routine, which caused a crash when called from plugin functions
  • first minimal routine for reading simple ascii data from ALV-5000 with single correlation function for DLS-analysis
  • adding the PLHNC and RMSA closure to the OZ solver
  • fixed a bug in the scaling parameter of the Teubner-Strey model
  • bugfix in routine for reading data in BerSANS format

MacOS version requires X11 like xquartz

v0.94.7 2016-04-25

@Kohlbrecher Kohlbrecher released this Apr 25, 2016 · 102 commits to master since this release

  • implementation of another cumulant formula for DLS
  • Bug-fix in the unit conversion routine
  • implementation of GMRES, Bi-CGStab, TFQMR and Andersen Accelarion
    for solving efficiently the Ornstein Zernicke fixpoint problem
  • bug fix: since version 0.94.4 the new interrupt option suppressed
    a proper error reporting to the GUI for undefined input values
  • removed some old structure factors,
    which were rarely used and theoretically not up to date
  • a first version of a plugin for ordered mesoscopic and nano structures.
    The plugin is providing a part of the structure factors available
    in the software package "scatter" from S. Förster.
  • plugin of a radial profile for a sphere resulting in a Porod law both below and above Q^-4

0.94.6

@SASfit SASfit released this Sep 29, 2015

  • improved analysis of confidence intervals of fit parameters:
    • clickable correlation coefficients in the matrix highlight associated
      pair of fit parameters
    • covariance matrix elements are highlighted according to their correlation
      coefficient
    • highlighting and selection of correlated params improved

0.94.5

@SASfit SASfit released this Sep 29, 2015

  • storing intensity and size distribution in batch processing routine
  • changed the width of the error bar, assuming that the supplied error is FWHM
  • changed the internal procedure for plotting error bars
  • resolution parameter can now also be plotted
  • changed the order of plotting the fit results
    in "integral structural parameters"
  • interruption of batch processing or series analysis implemented

0.94.4

@SASfit SASfit released this Sep 29, 2015

  • a new interrupt button can stop now the intensity evaluation of fitting
    procedure after each q-value. Before the whole scattering curve needed to be
    calculated.
  • progress bar has been added to the GUI
  • bug fix in plotting error bars of multiple data sets.
  • implementation of another method for thinning out oversampled data sets. The
    new methods is performing an averaging of data points depending on a
    user-defined maximum allowed q-smearing and a user-defined maximum distance
    in intensity in units of the error bar of the data points, i.e. an averaging is
    only performed, if the intensities look similar with n-times the intensity
    error bars.
  • bug fix in GUI if one wants to forget old data and load a new data sets.

0.94.3

@SASfit SASfit released this Sep 29, 2015

  • bug fix in the plugin for parallel epiped
  • spelling errors in the menu interface
  • in case of slow convergence the OZ solver can be interrupted now

0.94.2

@SASfit SASfit released this Sep 29, 2015

  • new binding for zoom option, which works better for a mouse with one button
    (plot zoom by ctrl+left-mouse btn)
  • removed key binding for scattering contributions
  • Added several iteration schemes for finding the fixpoint of the OZ equation.
  • Added a tab for the total correlation function h(r)
  • Added also some root finding algorithms for solving OZ equation.
  • resolution parameter from file was not scaled during the change of units for Q
  • bug fix in calculation of xi for sq for wormlike structures (PS1 model)
  • wrong label for contrast in Teubner-Strey model
  • bug fix in SPHERE+R^-a_Nagg form factor in assignement of core volume
  • data export format set to scientific notation in the form x.yyyE?zz only