Commit 34447af5 authored by Whitfield, Ross's avatar Whitfield, Ross
Browse files

Update integration_test_MDE.py

parent 0cff5acd
...@@ -16,6 +16,14 @@ ConvertWANDSCDtoQ(InputWorkspace='data', ...@@ -16,6 +16,14 @@ ConvertWANDSCDtoQ(InputWorkspace='data',
NormalisationWorkspace='norm', NormalisationWorkspace='norm',
OutputWorkspace='Q', OutputWorkspace='Q',
BinningDim1='-1,1,21') BinningDim1='-1,1,21')
ConvertWANDSCDtoQ(InputWorkspace='data',
NormalisationWorkspace='norm',
Frame='HKL',
OutputWorkspace='HKL',
BinningDim0='-5.01,5.01,501',
BinningDim1='-5.01,5.01,501',
BinningDim2='-0.21,0.81,51')
PredictPeaks(InputWorkspace='Q', PredictPeaks(InputWorkspace='Q',
MinDSpacing=0.1, MinDSpacing=0.1,
CalculateGoniometerForCW=True, CalculateGoniometerForCW=True,
...@@ -44,4 +52,47 @@ ReflectionCondition='Hexagonally centred, reverse', ...@@ -44,4 +52,47 @@ ReflectionCondition='Hexagonally centred, reverse',
CalculateStructureFactors=True, CalculateStructureFactors=True,
OutputWorkspace='predict2') OutputWorkspace='predict2')
CopySample(InputWorkspace='peaks',
OutputWorkspace='data',
CopyMaterial=False, CopyEnvironment=False, CopyShape=False
)
ConvertWANDSCDtoQ(InputWorkspace='data',
NormalisationWorkspace='norm',
Frame='HKL',
OutputWorkspace='HKL2',
BinningDim0='-5.01,5.01,501',
BinningDim1='-5.01,5.01,501',
BinningDim2='-0.21,0.81,51')
#PredictFractionalPeaks(Peaks='peaks', FracPeaks='frac', HOffset='0.5,0,0', KOffset='0,0.5,0', LOffset='0,0,0.25')
FindPeaksMD(InputWorkspace='mde', PeakDistanceThreshold=1, DensityThresholdFactor=1, CalculateGoniometerForCW=True, OutputWorkspace='peaks2')
IndexPeaks(PeaksWorkspace='peaks2',RoundHKLs=False)
PredictPeaks(InputWorkspace='peaks',
MinDSpacing=0.1,
CalculateGoniometerForCW=True,
Wavelength=1.488,
MaxAngle=0,
ReflectionCondition='Hexagonally centred, reverse',
CalculateStructureFactors=True,
OutputWorkspace='predict2')
CloneWorkspace(InputWorkspace='peaks', OutputWorkspace='peaks2')
ol=mtd['peaks2'].sample().getOrientedLattice()
a=ol.a();
b=ol.b()
c=ol.c()
ol.seta(a*2)
ol.setb(b*2)
ol.setc(c*2)
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