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