Skip to content
GitLab
Menu
Projects
Groups
Snippets
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Sign in
Toggle navigation
Menu
Open sidebar
Whitfield, Ross
wand
Commits
fe3e4c43
Commit
fe3e4c43
authored
Apr 12, 2021
by
Whitfield, Ross
Browse files
Update optimizecelltype.py
parent
2ff2bac1
Changes
1
Hide whitespace changes
Inline
Side-by-side
optimizecelltype.py
0 → 100644
View file @
fe3e4c43
# import mantid algorithms, numpy and matplotlib
from
mantid.simpleapi
import
*
import
matplotlib.pyplot
as
plt
import
numpy
as
np
LoadMD
(
'HB2C_WANDSCD_data.nxs'
,
OutputWorkspace
=
'data'
)
SetGoniometer
(
'data'
,
Axis0
=
's1,0,1,0,1'
,
Average
=
False
)
Q
=
ConvertHFIRSCDtoMDE
(
InputWorkspace
=
'data'
,
Wavelength
=
1.488
)
peaks
=
FindPeaksMD
(
InputWorkspace
=
Q
,
PeakDistanceThreshold
=
2.2
,
CalculateGoniometerForCW
=
True
,
Wavelength
=
1.488
)
FindUBUsingLatticeParameters
(
peaks
,
a
=
5.6
,
b
=
5.6
,
c
=
5.6
,
alpha
=
90
,
beta
=
90
,
gamma
=
90
)
IndexPeaks
(
peaks
)
OptimizeLatticeForCellType
(
peaks
,
CellType
=
'Cubic'
)
OptimizeLatticeForCellType
(
peaks
,
CellType
=
'Tetragonal'
)
OptimizeLatticeForCellType
(
peaks
,
CellType
=
'Orthorhombic'
)
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment