1.4.27.25 - ACCEPT-DEFAULT
Clicking on
ACCEPT-DEF confirms the suggested default instruction or datum in [].
1.4.28 – Radial Distribution Function - Sub-Menu #0
1.4.28.1 – Normalize - Toggle
Normalize.
1.4.28.2 – RDF-Radius
Set maximum radius of the RDF. Click positions are 2.5, 5.0, 7.5, 10.0, 12.5 Angstrom. The
default is 5.0 Angstrom.
1.4.28.3 - RDFwidtPar
Radius settings are 2.5, 5.0, 7.5, 10.0, 12.5, 15.0. The default value is 5.0
1.4.28.23 - Decoration
Exclude border information from display.
1.4.28.24 - EPS-File
Create hardcopy of display in PostScript format
1.4.28.25 - END
Terminate program
1.4.29 – Bijvoet Pair Analysis - Sub-Menu #0
1.4.29.1 - IcalcFromCIF/FCF Toggle
The Bijvoet analysis is by default based on structure factors that are calculated from the data
in the CIF. Alternatively, this analysis can be based on the calculated data in the .fcf. The
latter analysis is only meaningful when the .fcf is produced without BASF/TWIN
instructions.
1.4.29.2 – InclWeightPar Toggle
Toggle for including the weight parameters in sigma(I)
1.4.29.6 - Outlier Crit
Selection criterium for the maximum absolute difference in the intensity of the Bijvoet pairs
to be considered. Click positions give 'all', 1, 2, 3. etc times the maximum calculated Bijvoet
difference.
1.4.29.8 - SigmaCrit
Selection criterium for the minimum absolute difference in the intensity of the observed Bijvoet
pairs to be considered in the Scatter Plot. Click positions give 0.0, 0.25, 0.5, 1.0, 2.0 and 4.0 Sigma
respectively. Where sigma is calculated from the sigma's of the two Friedel related reflections as:
sqrt(sigma**2(F1**2) + sigma**2(F2**2))
1.4.29.13 – NPP-Bijvoet
Normal Probability
Plot of Bijvoet Pairs
1.4.29.15 – Apply Slope Toggle
Apply Normal Probability Plot Slope in Gaussian error distribution Model.
1.4.29.17 - Nu-Value
This is the selectable value that is to be used in the Student-t distribution.
1.4.29.18 – Gaussian Toggle
Toggle to switch between the Gaussian and Student-t error distribution model.
1.4.29.22 – HKL-Display Toggle
Toggle to switch between (yes/no) HKL display for data points.
1.4.29.23 – s.u-Bar Display Toggle
Toggle for the (yes/no) display of one sigma s.u. bars on data points.
1.4.29.24 - EPS-File
Clicking on this button will produce a copy of the current display in PostScript format.
1.4.29.25 - END
Clicking on
END will terminate the program.
1.4.30.2 – Color Toggle
1.4.30.3 – Perspective Toggle
1.4.30.4 – InclHatoms – Toggle
1.4.30.10 – View Options
1.4.30.11 – Polyhedra Toggle
1.4.30.12 – PolyShade Toggle
1.4.30.13 – UnitCell Box Toggle
1.4.30.14 – Include Atoms Toggle
1.4.30.16 – Pack Range
1.4.30.17 – Omit Outside
1.4.30.19 - RotZ
Rotate around the Z axis perpendicular to the screen.
1.4.30.20 - RotY
Rotate around the vertical y axis.
1.4.30.21 - RotX
Rotate about the horizontal x axis
1.3.30.23 – Decoration Toggle
Exclude option of border information from display.
1.4.30.24 - B&W-EPS-COL
Create either Black and White or Color hardcopy of the display.
1.4.30.25 – END
This will end the program
1.4.31 – FLIPPER – SubMenu #0
1.4.31.10 - NTRY
Option for the manually setting of the maximum number of flipping trials
1.4.31.11 - NLOOP
Option for the manually setting of the maximum number of flip loops.
1.4.31.12 - NSOLVE
Option for the manually setting of the maximum number of solutions. The procedure is
stopped when
nsolve solutions are found.
1.4.31.13 - DELTA
Option for manually setting of the flip factor
delta. This determines the level at which the
sign of the electron density in the map is changed.
1.4.31.14 - PERC
Option for the setting of the phase shift percentage. This determines the percentage of the
weakest reflection for which the phase is shifted by 90 degrees.
1.4.31.15 - UISO
Option to manually set the value of the normalizing (pseudo)
Uiso value. This value is used
to (pseudo-) normalize the reflection intensities.
1.4.31.21 - Structure Option Toggle
This option will display the progress of the flipping procedure in terms of the result of a
peak search after every flip cycle.
1.4.31.22 – Show Option
This option will display the progress of the flipping procedure in terms of the result of a
peak search after every flip cycle.
1.4.31.23 – Continue after Interrupt
The flipping process can be interrupted by clicking in the graphics window. Clicking in this
box will continue the flipping cycle.
1.4.31.24 – Converged
The flipping process can be interrupted by clicking in the graphics window. Clicking in this
box will signal convergence and start the structure 'work-up' step.
1.4.31.25 – End
