v.6.09.00

A fairly big update, still not completely finished, some of the documentation needs still to be updated.

General
'stop' Enabled execution of macros in stopped mode.
Internal revisions of the source code, improved internal precision, should have no effect on the user, on-going

DISCUS
PERIODITIZE New menu to transforma structure into a periodic
array, possibly with inclusions of voids
EXP2PDF New menu to transform an experimental powder diffraction
pattern into a powder PDF.

DOMAIN enabled "orient' and 'shape' to handle format specifiers
PLOT enabled a 'run kill:yes' line, just to kill all previous JMOLs
POWDER FIXED BUG Corrected corrlin, corrquad action in powder menue
FIND enabled format specifier for atom names
FOURIER FIXED BUG, in some circumstances the average intensity output
was missing the Friedel pairs.
FOURIER Introduced an automatic scaling between Bragg and diffuse
intensities that applies to a full 3D-PDF only. Not relevant
for 3D-Delta-PDF or plain intensities.
MMC FIXED BUG, Feedback algorithm was always on, even for
target "corr" with last parameter set to "ENER".
FIXED BUGS several (minor) bug were fixed along the way.
MOLECULARIZE Improved the command by adding optional parameters.
READ Improved input speed for larger structures
SURRFACE FIXED BUG, orientation of ellipsoids did not follow instructions

Atomic Form factors
Corrected values for the Elements:, International Tables Table 1.1.1.3
Gd xray a4
Sm xray b4
Cr electron a5
Mo electron a2
H1- xray b3 was wrong in ITC
D1- xray b3 was wrong in ITC
Ru4+ xray b3 was wrong in ITC
Bi5+ xray b2 was wrong in ITC
Implemented Waasmaier & Kirfel Parameters
KUPLOT
load enabled the type parameter to be given as a formatted string
load "%c",'xy'
fit Improved handling of stagnant parameters
color Added option to set the line colors to a color map
REFINE
Thorough improvements to handle parameters with zero derivative,
better default settings

v.6.08.02

A minor update.
General
Modified update command for WSL, avoids powershell.
Modified Windows installation script to handle blanks in User names.

DISCUS
SURFACE FIXED BUG Orientation of ellipsoids was erroneously turned around
long axis.
KUPLOT
FIXED BUG some routines were missing in kuplot_load_hdf5_no, relevant to systems without HDF5 support only

v.6.08.01

A minor Update,

DISCUS
SURFACE Augmented the boundary command with a center: parameter
and the option to use "com" == "center of mass" for the value.
POWDER FIXED BUG Corrected the calculation of a periodic boundary PDF
using the Debye-Scattering-Equation

v.6.08.00

A moderate update with two important BUX fixes related to the symmetry and surface menu.

General
Expanded the internal tests to see if the program runs on a computer
that is online/offline.
DISCUS
MMC Added an optional parameter "log" to 'run' command
READ Structure fiules may no consist of "name x, y, z" only
SURFACE FIXED BUG, optional command 'long' did not work
SYMM FIXED BUG, User 'uvw' was not handeled properly
KUPLOT
All graphics output is written as Postscipt file. ImageMagick is used to
process these into the desired graphics format.
As default the background is no longer transparent.An optional
parameter allows transparent images.
For 'png' and 'pdf' output, the resolution can be specified.

v.6.07.00

This is a fairly major update with lots of bug fixes and additions

General
Added an option "prepare=libraries" or "prepare=none" to update command
Added a new variable type "EXPR" that is to be evaluated in a menu at 'run' time

DISCUS
FIXED BUG in mmc regarding the sorting of targets with atom groups
like "...(Al), (Be,Cs)..."
FIXED BUG related to symmetry average of 3D diffraction pattern
FIXED BUG Corrected atom names in export to JMol this improved polygon plotting
FIXED BUG Corrected internal handling of user defined anomalous scattering parameters
FIXED BUG Recognition of molecules in domain/read from internal storage
FIXED BUG Internal counting of additional generators
FIXED BUG Included avarage intensity in convolution for single crystal pattern

MMC added a 'group' correlation
MMC extensive revision with regards to molecules
MMC improved convergence
MMC replaced 'neig, add' by 'set neig, ..., number:'
DOMAIN added irregular domains
PLOT Improved handling of atoms with charges
PLOT Changed default atom size (except with polyhedra)
PLOT Added options to draw lines into JMOL
CONN added a new mode to create connectivities from a group
of vectors
FIND Added the option to find an environment that corresponds
to a neighborhood as defined in MMC
FIND Added an option to find a neighborhood that consists of the
recursively searched connectivity.
SYMM and DOMAIN added use of 'EXPR' variables
OUTPUT added an option to add the data into an existing kuplot
data set
added an output of the averaged Intensities
Added 'vesta' output
PERIOD Created a new menu to rearrange the sequence into a
periodic structure

KUPLOT
Added option to plot a line as (filled) polygon
Changed the 'png' output to go through a postscript file. This works
better for multiple color maps.

v.6.06.00

Note
June, 9, 2021 Updated the Windows installation script to fix installation for
Windows Subsystem for Linux Version 1 and 2
April, 13, 2021 A typing error in the MacOS installation guide has been fixed
April 14, 2021 Corrected a bug in the MacOS installation scripts regarding the hdf5 library

A good sized update. Besides a few bugs, new features were introduced for
the DISCUS Fourier and a new FFT added to KUPLOT

SUITE
FIXED BUG parallel command did not work for Windows WSL

DISCUS
Added option to accumulate several diffraction pattern
Added option to apply symmetry averaging to diffraction pattern
FIXED BUG in powder, Linear and square parameters were not read corretly.
FIXED BUG Corrected output format for neutron energies at short wave lengths

KUPLOT
Added a FFT for 1D, 2D, 3D
FIXED BUG fit: the old "urf" was transscribed into the lambda start for the new fit.
FIXED BUG fit: The background polynomial indicated wrong parameter number.
FIXED BUG parallel mode at windows did not work.

General
FIXED BUG for update command. Unfortunately the 'update' command had
a bug that rendered it faulty on Linux and MAC.
FIXED BUG change directory was faulty for WSL

v.6.05.00

This is a good sized update:

DIFFEV
FIXED BUG constraint rules were not working

DISCUS
Added "xplor" file format for 3-D maps (intensity, 3DPDF etc.)
Added 'range' command to output to limit extend of maps for "xplor"
Fixed use of "set vec" into neighborhoods with vectors starting
at several (symmetrically equivalent) sites.

KUPLOT
Added a double peak Pseudo-Voigt function for Kalpha1,2 radiation
as general function and as fit function.

REFINE, KUPLOT
Added a global storage to exchange data, especially calculated derivatives

General
Added a (double-peak) Pseduo-Voigt function
Added a function to determine the number associated to a Refine
parameter name. Used for the calculated derivatives
The Linux installation scripts include a check for the "curl" program
The MacOS installation has a minor update related to the changed brew syntax

v.6.04.00

A moderate update.

General
FIXED bug in calculations involving user defined matrix variables. These could not be at a
lower alphabetical order than scalar variables.

DISCUS
Import Adapted RMCf6 import to allow more flexible file formats

Added an optional parameter to the 'value' command in 'output'.
This allows to set a maximum radius in reciprocal space to be
applied prior to the 3D-PDF calculation.

v.6.03.01

A minor update that fixes issues related to current updates on MasOSx to BigSur and gcc/10

General
The update command at the MAC version had an unfortunate typo. At the moment you need to update from version 6.03.00 by opening a terminal and running the script bbb_install_script_mac.sh

v.6.03.00

Moderate update of several bugs and added a few new features:

General
As main new feature, DISCUS_SUITE will detect the presence of a macro called
"autorun.mac" within the start directory/folder and execute this macro prior to any
further action. Use this macro to customize default behavior.

Corrected determination of physical/logical cores for OpenMP

Added a Pseudo-Voigt function to the list of general functions

Increased number of available I/O channels that can be opened simultaneously

DISCUS
Import / read did not perform file name build from a formatted character string for RMCprofile etc
Macros at the sub menu levels did not run
Added option tp use TTH / Q dependent asymmetry parameters to 'powder'

KUPLOT
Added an option "decimal" to 'load csv'
Fixed the use of a background polynomial in kuplot/fit