1.4.18.12 – VALID-CHECK Toggle
Validation Check Toggle ('On' indicated as RED). When
this option is active, a validation check is
run after every subsequent least-squares refinement cycle. The result, i.e. the number of A,B & C
type alerts is displayed in RED on the main S-window and can be inspected in detail by browsing or
printing of the associated listings (e.g. through 'browse-lps').
1.4.18.13 - CSD-Search
(to be done)
1.4.18.14 - R-PLUTO
(to be done)
1.4.18.15 - CONTOUR PATTERSON MAP
Contouring of PATTERSON map.
See
CONTOUR
FOURIER MAP MENU
1.4.18.16 - CONTOUR DIFFERENCE MAP
Contouring of difference Fourier map.
See
CONTOUR FOURIER MAP MENU
1.4.18.17 - CONTOUR F(obs)-MAP
Contouring of difference Fourier map.
See
CONTOUR FOURIER MAP MENU
Contouring of difference Fourier map.
See
CONTOUR FOURIER MAP MENU
1.4.18.19 – Laser PS
1.4.18.20 – Browse PS
1.4.18.21 - Laser-lps
This option list all printable files. Select the one to be sent to a laser printer by entering the
corresponding number. Listing files are automatically converted to Postscript format,
suitable for printing lineprinter output in A4-format. The default laser command is 'laser2x'
which gives double sided printing on out local HP-laser. The default can be changed by
setting the environment variable PSLASER.
1.4.18.22 - Browse-lps
The listed files are converted automatically to PostScript format and inspected with a
postscript viewer.
1.4.18.23 - Browse-lis
Listing files generated by the various programs can be inspected with a text-editor by
entering the relevant number.
1.4.18.24 - PruneS-Tree
Obsolete branches of the S-Tree can be eliminated with this tool.
Currenly, only pruning of the complete Compound-tree under s is implemented.
1.4.18.25 - SKIP or ACCEPT-DEFAULT
Clicking on
ACCEPT confirms the suggested default instruction or datum suggested in [].
Clicking on
SKIP will skip the currently suggested next instruction (when applicable) and move to
the next suggested instruction.
Currently implemented SKIP operations are implemented for ABSPSI & DELABS. In all other
cases, clicking on SKIP will have no effect on the flow of the calculations.
1.4.19.2 - EDIT-s.ins
This toggle sets a flag for launching an editor prior to invoking the
SHELXL refinement
calculations.
1.4.19.3 - EDIT S.RES
An editor is invoked for s.res (The latest refinement results). This option is for experienced
use only. In genenal, editing s.ins (prior to launching SHELXL) will be more save.
1.4.19.6 - Twin-Matrix
Option to enter either a twin matrix or a pre-programmed twin matrix, to be include in the
refinement. The current twin-matrix is eliminated by entering 0.
1.4.19.8 - SinTHeta/Lambda-max
Button boxes for limiting the data set resolution during SHELXL refinement.
Sin(Theta/Lambda)-max levels 0.54, 0.60, 0.65, 1.0 corresponding to theta-max (MoKa)
22.5, 25.0, 27.5, max Degrees.
1.4.19.9 – OmitOutlier Toggle
The toggle 'OmitOutlier' provides an automatic feature for the automatic generation of
OMIT instructions: F(obs)/F(calc) differences larger than 8 sigma are registered. The