symmetry is displayed in RED preceded by M/P. Transfer to the suggested space group
can be accomplished by clicking on TRMX. The relevant alternative directories and
links are setup automatically. The new (adapted) .res is copied as well.
SOLV:Clicking on SOLV invokes the S-instruction 'CALC SOLV'. The current 's.res' is
checked for 'solvent accessible areas', possibly indicating missed (disordered)
atoms/sites.
1.4.17.23 - VALIDATION & REPORT
VALIDATION: Clicking in the left box invokes a CIF-Validation run in order to detect
possible problems with the current analysis.
See
VALIDATION
for more details.
REPORT: Clicking in the right box should generate a report on the current structure
analysis.
See
REPORT
for more details.
1.4.17.24 - AutoRenum
Atoms are automatically renamed based on a network topology reated algorithm.
1.4.17.25 - 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.
_–_History_Functions_The_LOG'>1.4.18 – SYSTEM_S SUB-MENU #1
1.4.18.2 - LOG & RELINK – History Functions
The
LOG instruction provides a history log of previous actions on the current compound. In
particular, it documents where earlier results are stored and where they can be recovered
with the
RELINK instruction.
The numerical code hh/kkk/nnn indicates:
- hh - Number of the TRansformation MatriX choosen in the TRMX stage.
New selections may be made with the TRMX instruction.
- kkk - SpaceGroup number selected in the SPGR stage.
New selections (within the current TRMX selection) may be done with the SPGR
instruction.
- nnn - Link state identifier.
May be manipulated with the RELINK instruction.
The
RELINK instruction resets the current context (i.e. .res and .hkl) to a previous context.
However note: only the most recent version of the correction for absorption of a given type
(abspsi, abstompa etc) is retained. Older results are overwritten in the subdirectories
corresponding to the correction for absorption at hand. Clicking on RELINK without a
numerical value will go to the previous context (middle box) or a more recent context (right
box). RELINK nnn, will link to the requested hh/kkk/nnn context.
1.4.18.3 - TREE & LIST
TREE: The TREE instruction provides a listing of all relevant files, directories and current
links for the current compound.
LIST: The LIST instruction gives an overview of current status and parameter values.
When relevant, beyond 'Rav' both R(aver) before and after absorption correction is displayed.
1.4.18.4 - RemoveTree
1.4.18.5 – XtalDisplay.
Display of the crystal based on a set of bounding faces. This option may be useful for
checking a face set before attempting numerical absorption correction.
1.4.18.6 - CELL & HELENA
CELL: This the first instruction in the start-up sequence of a new compound related
directory tree.
CELL dimensions (and wavelength) may be accepted as suggested or adapted.
HELENA: The program HELENA may be invoked for the reduction of CAD4 data into a
standard shelx.hkl file (including direction cosines).
1.4.18.7 - FLIPPER
(to be done)
1.4.18.8 - 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.
1.4.18.9 - ORGANIC
1.4.18.10 – VOID-CHECK Toggle
Toggle for automatic checking for solvent accessible areas in the structure.
1.4.18.11 – ADDSYM-CHECK Toggle
Toggle to set for checking for missed & pseudo symmetry at appropriate stages of the
structure determination.