1.4.25.1 - NRefSelMin
Target number of reflections with F2obs .gt. F2calc to be selected for the analysis of
possible twinning axes. Click positions (left to right): 25,50,75,100,125,150 reflections
(Default = 50).
1.4.25.2 - DeltaI/SigI
Minimum value of (Fobs**2 - Fcalc**2) / sigma(Fobs**2) criterium for the selection of
reflections to be used in the analysis. Click Positions (left to right): 1, 2, 4, 8, 16, 32
(Default = 8)
1.4.25.3 - MaxIndexUVW
For each hkl-rotation a uvw will be determined with the smallest mutual angle (by definition
a direct and reciprocal direction will coincide for a two-fold axis). Click positions:
5,10,15,20,25 (default 10) for maximum value of the absolute values of u,v and w.
1.4.25.4 - DeltaTheta
Delta Theta criterium used by the algorithm for reflections to be considered as overlapping.
Click Positions (left to right): 0.05, 0.10, 0.15, 0.20, 0.25 (Default: 0.1)
1.4.25.5 - FullListing
Toggle for full listing on .lis file (default: off).
1.4.25.6 - EPS-TwinLaw
Generate PostScript copy of TwinLaw Result.
1.4.25.7 - DspTwinMat1
Select TwinMatrix #1 for Reciprocal Lattice Display.
1.4.25.8 - TwinMatrix2
Select Twin Matrix #2 Reciprocal Lattice Display.
1.4.25.9 - TwinMatrix3
Select Twin Matrix #3 for Reciprocal Lattice Display.
1.4.25.10 - TwinMatrix4
Select Twin Matrix #4 for Reciprocal Lattice Display.
1.4.25.11 - EPS-TwinLat
Prepare Encapsulated Postscript version of current Reciprocal Lattice Display output.
1.4.25.12 - Resolution
Click position determines resolution as a function of sin(theta)/lambda.
Options: 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7 (default: 0.6)
1.4.25.13 - IcalcFromCIF/FCF Toggle
The TwinRotMat 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.
1.4.25.15 - Zone-H,K,L
Display Reciprocal Lattice in terms of H,K,L-zones, depending on the click position.
1.4.25.16 - Up/Down
Walk through zones by clicking in Up/Down boxes.
1.4.25.17 - RacemicTwin
Toggle to add Racemic Twin components into the generated HKLF 5 file.
1.4.25.18 - SelectTwinMat#1
(De)select Twin Matrix #1 for HKLF 5 generation
1.4.25.19 - SelectTwinMatrix#2
(De)select twin matrix #2 for HKLF 5 generation.
1.4.25.20 - SelectTwinMatrix #3
(De)select twin matrix #3 for generation of HKLF 5 file.
1.4.25.21 - SelectTwinMatrix #4
(De)select twin matrix #4 for HKLF 5 file generation.
1.4.25.22 - HKLF5-CritI
Index Fit criterium used for the generation of an HKLF5 file. Click Positions (left to right):
0.1, 0.2, 0.3, 0.4, 0.5, 0.6 (Default: 0.3).
1.4.25.23 - HKLF5-CritT
Theta criterium used to determine overlapping reflections to be taken into account for the
generation of an HKLF5 file. Click positions (left to right): 0.05, 0.10, 0.15, 0.20, 0.25
(default: 0.10)
1.4.25.24 - HKLF5-Gener
Generate HKLF5 file for currently active TwinMatrix, subject to the CritI and CritT criteria.
This is highly empirical since there is no information about the actual experimental setting
available.
Terminate session.
1.4.26 – ADDSYM – SubMenu #0
1.4.26.1 - NonFitPerc
Parameter to set the percentage of non-fitting atoms for the proposed higher symmetry. The
reason for a misfit can be atoms with mis-assigned atom types, missing or shifted away.
By default, this value is set to 20%. The click position defines (left to right) the percentage:
0, 10, 20 or 30%.
1.4.26.2 - TolMetric
This value is used to find twofold-axis in the lattice as defined by the maximum angle
between a direct and reciprocal space direction with scalar product 1 or 2.The default is a
generous 1.0 degree. The click positions (from left to right) correspond to 0.2, 0.4, 0.6, 0.8.
1.0, 1.2 Degree.
1.4.26.3 - TolRotAxis
This value is used as a criterium to determine whether pairs of atoms conform with the
tested rotation axis.The default is 0.25 Angstrom. The click positions (from left to right)
correspond to 0.5, 0.15, 0.25, 0.35, 0.45 and 0.55 Angstrom.
1.4.26.4 - TolInvers
This value is used as a criterium whether pairs of atoms conform with the tested inversion
relation.The default value is 0.45 Angstrom for organic compounds and 0.25 Angstrom for
Inorganic structures. The click position (from left to right) correspond to 0.5, 0.15, 0.25,
0.35, 0.45 and 0.55 Angstrom.
1.4.26.5 - TolTransl
This
1.4.26.6 - NFTPercImpl
Toggle for the (yes/no) implementation of proposed lattice.
1.4.26.9 - NoSubCell
Do/Do-not consider sub-cells in the ADDSYM Analysis.
1.4.26.10 - KeepMon-I&n Toggle
T
oggle for (Dis)allowing automatic transformation from mI to mC, Pn to Pc, P2/n to P2/c or
P21/n to P21/c. By default the C and c are chosen as standard.
1.4.26.19 - ListDetails
to be filled
1.4.26.20 -ADDSYMEqual
Clicking on this item is identical to clicking on ADDSYM-EQL on the PLATON main
menu. (see Section 1.3.4.2)
1.4.26.21 – ADDSYMElmnt
ADDSYM is run on all atom types (except hydrogen) when the leftmost box is active.
Clicking in one of the other boxes invokes an ADDSYM calculation for one atom type only.
1.4.26.22 - ADDSYM-EXACT
Clicking on this item is identical to clicking on ADDSYM-EXT on the PLATON main
menu. (see Section 1.3.4.3).
1.4.26.23 - ADDSYM-PLOT
Clicking on this item is identical to clicking on ADDSYM-PLT on the PLATON main menu.
(see Section 1.3.4.4)
1.4.26.24 - ADDSYM-SHX
Clicking on this item is identical to clicking on ADDSYM-SHX on the PLATON
main menu (see
Section 1.3.4.5).
1.4.26.25 – END
Return to the PLATON Main Menu.
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