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Whitfield, Ross
wand
Commits
34447af5
Commit
34447af5
authored
Sep 20, 2019
by
Whitfield, Ross
Browse files
Update integration_test_MDE.py
parent
0cff5acd
Changes
1
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Inline
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integration_test_MDE.py
View file @
34447af5
...
...
@@ -16,6 +16,14 @@ ConvertWANDSCDtoQ(InputWorkspace='data',
NormalisationWorkspace
=
'norm'
,
OutputWorkspace
=
'Q'
,
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'
,
MinDSpacing
=
0.1
,
CalculateGoniometerForCW
=
True
,
...
...
@@ -44,4 +52,47 @@ ReflectionCondition='Hexagonally centred, reverse',
CalculateStructureFactors
=
True
,
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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