Releases: tproffen/DiffuseCode
v.6.01.00
v.6.00.04
v.6.00.03
v.6.00.02
Minor Bug fix /Update
Corrected/streamlined the startup window and the appearance of directories for the various operating systems
Command language
improved the 'min' 'max' functions
See the notes at release v.6.00.00 for the main update note to version 6
v.6.00.01
Minor Bug fix compared to v.6.00.00
Improved and enabled handling of removable drives (USB) for the Windows version
Corrected the Path to folders that the user sees to strings like "C:\Users"
The remainder of the text is the update note for version 6.00.00
This is a major update of the DISCUS_SUITE!
See the suite manual section Introduction/Major Update for details.
The most important parts are:
A completely new refinement section \Refine allows you to run a fast
Least-Squares refinement as an alternative to the population based
Diffev section. The same algorithm now works behind the scenes of the
Kuplot fit command.
Within Discus the calculation of the powder PDF has been moved from
the pdf menu to the powder diffraction menu. In versions 5 and
prior, the PDF was explicitly calculated using the histogram of
interatomic distances. As this is an approximation in the case of
X-ray and electron diffraction, Suite version 6 calculates the
PDF via the powder pattern. The normalized powder pattern is
transformed into the PDF. See \cite{neder2020} for details.
The powder menu has been thoroughly revised and improved. Besides the
new PDF output, the powder menu can now be used to calculate powder
pattern for multiple phases.
In an analogue fashion, the 3D PDF or 3D Delta PDF is calculated
by a Fourier transform of the (3/2)dimensional single crystal
diffraction pattern.
To help adapt single crystal data to experimental values, a
convolution of the single crystal diffraction pattern with a
resolution function has been introduced.
The 3D output of a single crystal diffraction pattern can be stored as
an HDF5 format file. This file is compatible with Yell.
The load command in Kuplot can read these files. The
mouse menu in Kuplot has been augmented to allow to view these
files.
The space groups have been expanded to include all alternative
setting for the orthorhomic space groups.
Noteworthy new features in the command language include:
On a more internal technical note, the internal accuracy of the
interpreter language has been increased.
The option to use continuations of a long line across
several lines in a macro.
Vector and matrix variables along with the usual matrix
manipulation tools were introduced.
The new update command will perform an update to the latest
version.
The Windows version of the Suite has migrated onto the
Windows-Subsystem-Linux platform. This presents an improvement
in calculation speeds by about 30%.
Automatic installer scripts for all operating systems should make
the installation much ore straightforward.
v.6.00.00
This is a major update of the DISCUS_SUITE!
See the suite manual section Introduction/Major Update for details.
The most important parts are:
A completely new refinement section \Refine allows you to run a fast
Least-Squares refinement as an alternative to the population based
Diffev section. The same algorithm now works behind the scenes of the
Kuplot fit command.
Within Discus the calculation of the powder PDF has been moved from
the pdf menu to the powder diffraction menu. In versions 5 and
prior, the PDF was explicitly calculated using the histogram of
interatomic distances. As this is an approximation in the case of
X-ray and electron diffraction, Suite version 6 calculates the
PDF via the powder pattern. The normalized powder pattern is
transformed into the PDF. See \cite{neder2020} for details.
The powder menu has been thoroughly revised and improved. Besides the
new PDF output, the powder menu can now be used to calculate powder
pattern for multiple phases.
In an analogue fashion, the 3D PDF or 3D Delta PDF is calculated
by a Fourier transform of the (3/2)dimensional single crystal
diffraction pattern.
To help adapt single crystal data to experimental values, a
convolution of the single crystal diffraction pattern with a
resolution function has been introduced.
The 3D output of a single crystal diffraction pattern can be stored as
an HDF5 format file. This file is compatible with Yell.
The load command in Kuplot can read these files. The
mouse menu in Kuplot has been augmented to allow to view these
files.
The space groups have been expanded to include all alternative
setting for the orthorhomic space groups.
Noteworthy new features in the command language include:
On a more internal technical note, the internal accuracy of the
interpreter language has been increased.
The option to use continuations of a long line across
several lines in a macro.
Vector and matrix variables along with the usual matrix
manipulation tools were introduced.
The new update command will perform an update to the latest
version.
The Windows version of the Suite has migrated onto the
Windows-Subsystem-Linux platform. This presents an improvement
in calculation speeds by about 30%.
Automatic installer scripts for all operating systems should make
the installation much ore straightforward.