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Whitfield, Ross
wand
Commits
44afe2ec
Commit
44afe2ec
authored
Feb 12, 2020
by
Whitfield, Ross
Browse files
Update Al2O3_integration_test_MDE.py
parent
f6fe8f9f
Changes
1
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Al2O3_integration_test_MDE.py
View file @
44afe2ec
...
...
@@ -16,6 +16,19 @@ data2 = LoadWANDSCD(IPTS=22745, RunNumbers='147131-148931')
mde2
=
ConvertHFIRSCDtoMDE
(
data2
,
wavelength
=
1.488
,
MinValues
=
'-10,-10,-10'
,
MaxValues
=
'10,10,10'
)
# Add structure to workspace to allow calcualting the Sturcture Factors in PredictPeaks
cs
=
CrystalStructure
(
'4.75903 4.75902 12.9826'
,
'R -3 c'
,
"""Al 0 0 0.35218 1.0 0.00327; O 0.30625 0 0.25 1.0 0.00387"""
)
data
.
getExperimentInfo
(
0
).
sample
().
setCrystalStructure
(
cs
)
unitCell
=
cs
.
getUnitCell
()
print
(
'Unit cell: {0} {1} {2} {3} {4} {5}'
.
format
(
unitCell
.
a
(),
unitCell
.
b
(),
unitCell
.
c
(),
unitCell
.
alpha
(),
unitCell
.
beta
(),
unitCell
.
gamma
()))
scatterers
=
cs
.
getScatterers
()
print
(
'Total number of scatterers: {0}'
.
format
(
len
(
scatterers
)))
for
i
,
scatterer
in
enumerate
(
scatterers
):
print
(
' {0}: {1}'
.
format
(
i
,
scatterer
))
PredictPeaks
(
InputWorkspace
=
data
,
MinDSpacing
=
0.5
,
ReflectionCondition
=
'Rhombohedrally centred, obverse'
,
...
...
@@ -37,12 +50,12 @@ IntegratePeaksMD(InputWorkspace=mde,
OutputWorkspace
=
'integrated_bkg'
)
IntegratePeaksMD
(
InputWorkspace
=
mde
,
IntegratePeaksMD
(
InputWorkspace
=
mde
2
,
PeaksWorkspace
=
'predict'
,
PeakRadius
=
0.5
,
OutputWorkspace
=
'integrated2'
)
IntegratePeaksMD
(
InputWorkspace
=
mde
,
IntegratePeaksMD
(
InputWorkspace
=
mde
2
,
PeaksWorkspace
=
'predict'
,
PeakRadius
=
0.5
,
BackgroundOuterRadius
=
0.75
,
...
...
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