Releases: tproffen/DiffuseCode
v.6.18.01
Small update, few minor yet important bug fixed compared to v.6.18.00
GENERAL
improved conversion of shelx LIST 4/2 files
variables Added system variables OPERATING, LINUX, MACOSX WINWSL to test operating system
DISCUS
import Improved handling of SHELX import, added a form:waas form:table flag
to fix form factor look up
REFINE
run BUG FIX, the "refine_new.res" file conteined an erroneous "exit"
Original v.6.18.00 release notes:
DISCUS
GENERAL Added guess work to interpret atom names like "O22", "H1N" etc to
extract pure chemical element. If successful this can replace the
'scat H1N, H' instruction
import SHELX: The "LATT" and "SYMM" instructions are interpreted to yield
the corresponding space group symbol
Anisotropic ADP are interpreted
The extrinction parameter is interpreted
optional "refine:yes" creates macros needed for refine
export SHELX: Improved Atom names, Fixed export of rhombohedral systems
with non-heagonal axes
CIF: Impoved Symmetry information in header, includes list of 'x, y, z'
Included anisotropic ADP
powder The asymmetry parameters 3 and 4 have become obsolete, since the
parameters 'asym_1', asym_2' and 'asym_i1' take care of the
2Theta / Q dependence. Side effect is that values of the
asymmetry parameters has changed to achieve an asymmetry.
Added an option to define the origin for a background polynomial
read 'free' and 'spcgr' within unit cell file can now use the
optional "origin:2" parameter
the space group name in the cell file or on the 'free' command
may contain blanks like 'P 21 21 21'
spacegroup can now use the optional "origin:2" parameter
KUPLOT
load Added option to "csv": "separator:[4,4,4,8,8]" will read files with
fixed column widths.
hlin optional 'abs' parame did not work
REFINE
run Improved internal R-value calculation for HKL lists.
Missing Bragg reflections are now properly omitted
Improved mixed lists of fixed and refined parameters,
Improved load to do proper KUPLOT reset
Improved default values of 'shift:' parameters to 0.001
v.6.18.00
Moderate update, many bug fixes several new developments
DISCUS
GENERAL Added guess work to interpret atom names like "O22", "H1N" etc to
extract pure chemical element. If successful this can replace the
'scat H1N, H' instruction
import SHELX: The "LATT" and "SYMM" instructions are interpreted to yield
the corresponding space group symbol
Anisotropic ADP are interpreted
The extrinction parameter is interpreted
optional "refine:yes" creates macros needed for refine
export SHELX: Improved Atom names, Fixed export of rhombohedral systems
with non-heagonal axes
CIF: Impoved Symmetry information in header, includes list of 'x, y, z'
Included anisotropic ADP
powder The asymmetry parameters 3 and 4 have become obsolete, since the
parameters 'asym_1', asym_2' and 'asym_i1' take care of the
2Theta / Q dependence. Side effect is that values of the
asymmetry parameters has changed to achieve an asymmetry.
Added an option to define the origin for a background polynomial
read 'free' and 'spcgr' within unit cell file can now use the
optional "origin:2" parameter
the space group name in the cell file or on the 'free' command
may contain blanks like 'P 21 21 21'
spacegroup can now use the optional "origin:2" parameter
KUPLOT
load Added option to "csv": "separator:[4,4,4,8,8]" will read files with
fixed column widths.
hlin optional 'abs' parameter did not work.
REFINE
run Improved internal R-value calculation for HKL lists.
Missing Bragg reflections are now properly omitted
Improved mixed lists of fixed and refined parameters,
Improved load to do proper KUPLOT reset
Improved default values of 'shift:' parameters to 0.001
v.6.17.02
A small update, yet an important improvement for the single crystal menu,
as the NUFFT algorithm needed an important improvement for slices with large steps in reciprocal space
and the lanczos filter was improved along the same lines as well
DISCUS
fourier BUG FIX NUFFT did not work properly for large DELTA(hkl) steps
fourier Improved lanczos filter to work in slices along small dimensions == large DELTA(hkl) steps
mmc BUG FIX, site restrictions on atom types at different sites did not work
REFINE
convergence Added a fourth convergence criterion that stops if lambda becomes too large
Improved output of "refine_best.mac and "refine_new.res"
v.6.17.01
Small update, predominantly moderate BUG FIXES
GENERAL
general on Windows, a parallel process might have crashed due to timing issues
general added a timer command to the command language
DISCUS
mmc The mmc initial reported wrong values for angles.
powder/output The periodic boundary treatment for PDF did not work.
powder/output Added option for partial PDFs via Debye-Scattering-Equation
pdf The partial pdf calculation in the old pdf menu did not work.
rmc RMC needed fixes.
super Ongoing development
REFINE
refine BUG FIX Failed for differing "points:" number.
v.6.17.00
Moderate update
Mostly several internal Bug fixes and preparations for major update.
REFINE
The main new part for this release. The refine section can run the determination of the derivatives in parallel, making the refinement much faster. See the build in help "refine" for details
v.6.16.03
Moderate update
Predominantly BUG fixes throughout several sections of the program.
Ongoing internal development for major update this summer.
GENERAL
general The welcome screen showes more clearly if an "autorun.mac" Macro is used
DISCUS
Many updates are going on for major new release this summer,
hopefully no effect on user yet.
chem BUG FIX env command
fourier Added "extinction" correction as in SHELXL
Added calculation mode for single crystal HKL intensity files
mmc Added option to suppress output, streamlined final output
Added option to calculate all correlations outside a run
powder BUG FIX related to PDF correlated motion correction and
multi phase PDFs
read BUG FIX "unique:name" parameter mistook similar atom names like "Ni, N"
show Added long and short output options for "show atom"
stack BUG FIX corrected weight for multi phase powder pattern
structure Added better check for unusual "generators" in input file
REFINE
refine Bug fixes related to hkl input files
Added a "refine_new.res" macro as output of current status
v.6.16.02
v.6.16.01
v.6.16.00
PATCH Note Nov 14, 2023 WINDOWS LINUX
Please update your installation scripts and run the installation again.
The original post used shared libraries that were not in their proper place
A major update that fixes a few serious bugs.
GENERAL
Windows10 BUG FIX update command crashed if WindowsTerminal was not installed
Macro Macros that terminated in a (different) sub level would leave wrong prompt
DISCUS
general All fourier and related menues received a major internal update
As a side effect, this corrected several bugs in reciprocal
layers that are not the standard HK0 layers.
0KL layers might have an odd shift of pixels
the convolution did not work properly for layers other than HK0
side effects on stacking with non [001] stacking
direction were corrected
chem Added an optional parameter "site:" to homo
export Added occupancies to a CIF file export
import CIF import: Added a check if a centrosymmetric structure
uses origin choice 2 i.e. inversion center at 0,0,0
powder Improved handling of corrlin and corrquad for a powder PDF
plot BUG FIX, Avoiding crash if jmol had never been used before
KUPLOT
load Added option to load SHELX:hklf4 files
rvalue Added optional logfile output
kuplot2global Full 3D, added option to define refine output by parameter name
REFINE
Extensive changes, made full 3D ready
v.6.15.01
A minor update, predominantly some bug fixes.
GENERAL
Improved the handling and transformation of 3D intensities/PDF
DISCUS
surface The names for optional placement of the ellipdois/cylinder axes
were not ideal. The parameter names have been changed to
"first:" and "third".
mmc The molecule modification part will now use internal
parallel processing as well.