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PredictSatellitePeaks v1

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Summary

The offsets can be from hkl values in a range of hkl values or from peaks in the input PeaksWorkspace

See Also

PredictPeaks

Properties

Name

Direction

Type

Default

Description

Peaks

Input

IPeaksWorkspace

Mandatory

Workspace of Peaks with orientation matrix that indexed the peaks and instrument loaded

SatellitePeaks

Output

IPeaksWorkspace

Mandatory

Workspace of Peaks with peaks with fractional h,k, and/or l values

ModVector1

Input

dbl list

0,0,0

Modulation Vector 1: dh, dk, dl

ModVector2

Input

dbl list

0,0,0

Modulation Vector 2: dh, dk, dl

ModVector3

Input

dbl list

0,0,0

Modulation Vector 3: dh, dk, dl

MaxOrder

Input

number

0

Maximum order to apply Modulation Vectors. Default = 0

CrossTerms

Input

boolean

False

Include combinations of modulation vectors in satellite search

GetModVectorsFromUB

Input

boolean

False

If false Modulation Vectors will be read from input

IncludeIntegerHKL

Input

boolean

True

If false order 0 peaks are not included in workspace (integer HKL)

IncludeAllPeaksInRange

Input

boolean

False

If false only offsets from peaks from Peaks workspace in input are used

WavelengthMin

Input

number

0.1

Minimum wavelength limit at which to start looking for single-crystal peaks.

WavelengthMax

Input

number

100

Maximum wavelength limit at which to start looking for single-crystal peaks.

MinDSpacing

Input

number

0.1

Minimum d-spacing of peaks to consider. Default = 0.1

MaxDSpacing

Input

number

100

Maximum d-spacing of peaks to consider

Description

This Algorithm creates a PeaksWorkspace with peaks occurring at specific fractional offsets from h,k,or l values.

There are options to create Peaks offset from peaks from the input PeaksWorkspace, or to create peaks offset from h,k, and l values in a range. Zero offsets are allowed if some or all integer h,k, or l values are desired. The order can be 1 for +/-1 or 2 for +/-1 and +/-2, etc.

The input PeaksWorkspace must contain an orientation matrix and have been INDEXED by THIS MATRIX when the new peaks are not created from a range of h ,k, and l values

Convention: if includePeaksInRange = true, each new discovered peak’s goniometer matrix will be the goniometer orientation matrix from the PeaksWorkspace. Each new discovered peak’s run number will be the run number from the PeaksWorkspace.

If includePeaksInRange = false, each new discovered peak’s goniometer matrix and run number will be set to the same values as that of the peak it was discovered to be a satellite of.

Usage

Example:

peaks = LoadIsawPeaks("TOPAZ_3007.peaks")
LoadIsawUB(peaks,"TOPAZ_3007.mat")
IndexPeaks(peaks)

fractional_peaks = PredictSatellitePeaks(peaks, ModVector1=[-0.5,0,0.0], MaxOrder=1)
print("Number of fractional peaks: {}".format(fractional_peaks.getNumberPeaks()))
Number of fractional peaks: 122

Categories: AlgorithmIndex | Crystal\Peaks

Source

C++ header: PredictSatellitePeaks.h

C++ source: PredictSatellitePeaks.cpp