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v.6.09.00

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@rneder rneder released this 08 Mar 11:09
· 1049 commits to master since this release

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