From 47e33f91d74beaf6ec439771c63e9804a01a90c3 Mon Sep 17 00:00:00 2001
From: David Fairbrother <davidfair@users.noreply.github.com>
Date: Thu, 1 Jun 2017 15:44:39 +0100
Subject: [PATCH] Re #19770 Fixed missing import in workflow scripts
---
scripts/Vates/Inelastic_Workflow.py | 44 +++++++++++++++--------------
scripts/Vates/SXD_NaCl.py | 39 +++++++++++++------------
2 files changed, 44 insertions(+), 39 deletions(-)
diff --git a/scripts/Vates/Inelastic_Workflow.py b/scripts/Vates/Inelastic_Workflow.py
index 4a3f6b9edff..3a501525d06 100644
--- a/scripts/Vates/Inelastic_Workflow.py
+++ b/scripts/Vates/Inelastic_Workflow.py
@@ -1,27 +1,29 @@
-#pylint: disable=invalid-name
-#Common names
+# pylint: disable=invalid-name
+# Common names
+import mantid.simpleapi as mantid
+
filename = 'fe_demo_30.sqw'
-ws_in ='fe_demo_30'
+ws_in = 'fe_demo_30'
-#Load an SQW file and internally convert to a Multidimensional event workspace (MDEW)
-if not mtd.doesExist(ws_in):
- LoadSQW(filename, OutputWorkspace=ws_in)
+# Load an SQW file and internally convert to a Multidimensional event workspace (MDEW)
+if not mantid.mtd.doesExist(ws_in):
+ mantid.LoadSQW(filename, OutputWorkspace=ws_in)
-#Bin the workspace in an axis aligned manner. Creates a Histogrammed MD workspace.
-BinMD(InputWorkspace=ws_in,OutputWorkspace='binned_axis_aligned',AxisAligned=True,
- AlignedDim0='Q_\\zeta,-1.5,5,100',
- AlignedDim1='Q_\\xi,-6,6,100',
- AlignedDim2='Q_\\eta,-6,6,100',
- AlignedDim3='E,0,150,30')
+# Bin the workspace in an axis aligned manner. Creates a Histogrammed MD workspace.
+mantid.BinMD(InputWorkspace=ws_in, OutputWorkspace='binned_axis_aligned', AxisAligned=True,
+ AlignedDim0='Q_\\zeta,-1.5,5,100',
+ AlignedDim1='Q_\\xi,-6,6,100',
+ AlignedDim2='Q_\\eta,-6,6,100',
+ AlignedDim3='E,0,150,30')
-#Bin the workpace using a coordinate transformation to rotate the output.. Creates a Histogrammed MD workspace.
-BinMD(InputWorkspace=ws_in,OutputWorkspace='binned_rotated',AxisAligned=False,
- BasisVector0='Qx,Ang,1,0.5,0,0,1,100',
- BasisVector1='Qy,Ang,-0.5,1,0,0,1,100',
- BasisVector2='Qz,Ang,0,0,1.25,0,1,100',
- Origin='0,0,0,0')
+# Bin the workpace using a coordinate transformation to rotate the output.. Creates a Histogrammed MD workspace.
+mantid.BinMD(InputWorkspace=ws_in, OutputWorkspace='binned_rotated', AxisAligned=False,
+ BasisVector0='Qx,Ang,1,0.5,0,0,1,100',
+ BasisVector1='Qy,Ang,-0.5,1,0,0,1,100',
+ BasisVector2='Qz,Ang,0,0,1.25,0,1,100',
+ Origin='0,0,0,0')
-#Save the MDEW workspace in the MDEW nexus format.
-SaveMD(ws_in, Filename='MDEW_fe_demo_30.nxs')
+# Save the MDEW workspace in the MDEW nexus format.
+mantid.SaveMD(ws_in, Filename='MDEW_fe_demo_30.nxs')
-#Could reload the MDEW at this point.
+# Could reload the MDEW at this point.
diff --git a/scripts/Vates/SXD_NaCl.py b/scripts/Vates/SXD_NaCl.py
index 9d418ba0638..3bfe353accd 100644
--- a/scripts/Vates/SXD_NaCl.py
+++ b/scripts/Vates/SXD_NaCl.py
@@ -1,4 +1,5 @@
from __future__ import (absolute_import, division, print_function)
+import mantid.simpleapi as mantid
def reportUnitCell(peaks_ws):
@@ -15,26 +16,27 @@ def reportUnitCell(peaks_ws):
#
# Exclude the monitors when loading the raw SXD file. This avoids
#
-Load(Filename='SXD23767.raw',OutputWorkspace='SXD23767',LoadMonitors='Exclude')
+mantid.Load(Filename='SXD23767.raw', OutputWorkspace='SXD23767', LoadMonitors='Exclude')
#
# A lower SplitThreshold, with a reasonable bound on the recursion depth, helps find weaker peaks at higher Q.
#
-QLab = ConvertToDiffractionMDWorkspace(InputWorkspace='SXD23767', OutputDimensions='Q (lab frame)',
- SplitThreshold=50, LorentzCorrection='1',
- MaxRecursionDepth='13',Extents='-15,15,-15,15,-15,15')
+QLab = mantid.ConvertToDiffractionMDWorkspace(InputWorkspace='SXD23767', OutputDimensions='Q (lab frame)',
+ SplitThreshold=50, LorentzCorrection='1',
+ MaxRecursionDepth='13', Extents='-15,15,-15,15,-15,15')
#
# NaCl has a relatively small unit cell, so the distance between peaks is relatively large. Setting the PeakDistanceThreshold
# higher avoids finding high count regions on the sides of strong peaks as separate peaks.
#
-peaks_qLab = FindPeaksMD(InputWorkspace='QLab', MaxPeaks=300, DensityThresholdFactor=10,PeakDistanceThreshold=1.0)
+peaks_qLab = mantid.FindPeaksMD(InputWorkspace='QLab', MaxPeaks=300, DensityThresholdFactor=10,
+ PeakDistanceThreshold=1.0)
#
# Fewer peaks index if Centroiding is used. This indicates that there may be an error in the centroiding algorithm,
# since the peaks seem to be less accurate.
#
-#peaks_qLab = CentroidPeaksMD(InputWorkspace='QLab',PeaksWorkspace=peaks_qLab)
+# peaks_qLab = CentroidPeaksMD(InputWorkspace='QLab',PeaksWorkspace=peaks_qLab)
use_fft = True
use_cubic_lat_par = False
@@ -44,32 +46,33 @@ use_Niggli_lat_par = False
# Note: Reduced tolerance on FindUBUsingFFT will omit peaks not near the lattice. This seems to help
# find the Niggli cell correctly, with all angle 60 degrees, and all sides 3.99
#
-if use_fft:
- FindUBUsingFFT(PeaksWorkspace=peaks_qLab, MinD='3', MaxD='5',Tolerance=0.08)
+if use_fft:
+ mantid.FindUBUsingFFT(PeaksWorkspace=peaks_qLab, MinD='3', MaxD='5', Tolerance=0.08)
print('\nNiggli cell found from FindUBUsingFFT:')
if use_cubic_lat_par:
- FindUBUsingLatticeParameters(PeaksWorkspace=peaks_qLab, a=5.6402,b=5.6402,c=5.6402,
- alpha=90,beta=90,gamma=90,NumInitial=25,Tolerance=0.12)
+ mantid.FindUBUsingLatticeParameters(PeaksWorkspace=peaks_qLab, a=5.6402, b=5.6402, c=5.6402,
+ alpha=90, beta=90, gamma=90, NumInitial=25, Tolerance=0.12)
print('\nCubic cell found directly from FindUBUsingLatticeParameters')
if use_Niggli_lat_par:
- FindUBUsingLatticeParameters(PeaksWorkspace=peaks_qLab, a=3.9882,b=3.9882,c=3.9882,
- alpha=60,beta=60,gamma=60,NumInitial=25,Tolerance=0.12)
+ mantid.FindUBUsingLatticeParameters(PeaksWorkspace=peaks_qLab, a=3.9882, b=3.9882, c=3.9882,
+ alpha=60, beta=60, gamma=60, NumInitial=25, Tolerance=0.12)
print('\nNiggli cell found from FindUBUsingLatticeParameters:')
reportUnitCell(peaks_qLab)
-IndexPeaks(PeaksWorkspace=peaks_qLab,Tolerance=0.12,RoundHKLs=1)
+mantid.IndexPeaks(PeaksWorkspace=peaks_qLab, Tolerance=0.12, RoundHKLs=1)
if use_fft or use_Niggli_lat_par:
- ShowPossibleCells(PeaksWorkspace=peaks_qLab,MaxScalarError='0.5')
- SelectCellOfType(PeaksWorkspace=peaks_qLab, CellType='Cubic', Centering='F', Apply=True)
+ mantid.ShowPossibleCells(PeaksWorkspace=peaks_qLab, MaxScalarError='0.5')
+ mantid.SelectCellOfType(PeaksWorkspace=peaks_qLab, CellType='Cubic', Centering='F', Apply=True)
-peaks_qLab_Integrated = IntegratePeaksMD(InputWorkspace=QLab, PeaksWorkspace=peaks_qLab, PeakRadius=0.2,
- BackgroundInnerRadius=0.3, BackgroundOuterRadius=0.4)
+peaks_qLab_Integrated = mantid.IntegratePeaksMD(InputWorkspace=QLab, PeaksWorkspace=peaks_qLab, PeakRadius=0.2,
+ BackgroundInnerRadius=0.3, BackgroundOuterRadius=0.4)
-binned=BinMD(InputWorkspace=QLab,AlignedDim0='Q_lab_x,-15,15,200',AlignedDim1='Q_lab_y,-15,15,200',AlignedDim2='Q_lab_z,-15,15,200')
+binned = mantid.BinMD(InputWorkspace=QLab, AlignedDim0='Q_lab_x,-15,15,200', AlignedDim1='Q_lab_y,-15,15,200',
+ AlignedDim2='Q_lab_z,-15,15,200')
print('The final result is:')
reportUnitCell(peaks_qLab)
--
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