From 5c4e2b963feba7e9efe788a32d22bb8bf7c94242 Mon Sep 17 00:00:00 2001
From: Harriet Brown <harriet.brown@stfc.ac.uk>
Date: Tue, 22 Oct 2019 16:33:16 +0100
Subject: [PATCH] Fit polaris scattering test for unmerged and add merged test
---
.../tests/analysis/ISIS_PowderPolarisTest.py | 35 +++++++++++++++----
.../polaris_routines/polaris_algs.py | 5 ++-
2 files changed, 30 insertions(+), 10 deletions(-)
diff --git a/Testing/SystemTests/tests/analysis/ISIS_PowderPolarisTest.py b/Testing/SystemTests/tests/analysis/ISIS_PowderPolarisTest.py
index 6c8fbb38720..441acda6acc 100644
--- a/Testing/SystemTests/tests/analysis/ISIS_PowderPolarisTest.py
+++ b/Testing/SystemTests/tests/analysis/ISIS_PowderPolarisTest.py
@@ -6,6 +6,7 @@
# SPDX - License - Identifier: GPL - 3.0 +
from __future__ import (absolute_import, division, print_function)
+import numpy as np
import os
import systemtesting
import shutil
@@ -156,6 +157,7 @@ class TotalScatteringTest(systemtesting.MantidSystemTest):
pdf_output = None
def runTest(self):
+ setup_mantid_paths()
# Load Focused ws
mantid.LoadNexus(Filename=total_scattering_input_file, OutputWorkspace='98533-Results-TOF-Grp')
self.pdf_output = run_total_scattering('98533', False)
@@ -164,19 +166,38 @@ class TotalScatteringTest(systemtesting.MantidSystemTest):
# Whilst total scattering is in development, the validation will avoid using reference files as they will have
# to be updated very frequently. In the meantime, the expected peak in the PDF at ~3.9 Angstrom will be checked.
# After rebin this is at X index 37
- expected_peak_values = [0.0002294,
- 0.0606328,
- 0.2007917,
- 0.1436630,
- 0.9823244]
+ expected_peak_values = [-0.0003396,
+ 0.0454474,
+ 0.1756082,
+ 0.2763138,
+ 0.7222359]
for index, ws in enumerate(self.pdf_output):
self.assertAlmostEqual(ws.dataY(0)[37], expected_peak_values[index], places=3)
-def run_total_scattering(run_number, merge_banks):
+class TotalScatteringMergedTest(systemtesting.MantidSystemTest):
+
+ pdf_output = None
+
+ def runTest(self):
+ setup_mantid_paths()
+ # Load Focused ws
+ mantid.LoadNexus(Filename=total_scattering_input_file, OutputWorkspace='98533-Results-TOF-Grp')
+ q_lims = np.array([2.5, 3, 4, 6, 7, 3.5, 5, 7, 11, 40]).reshape((2, 5))
+ self.pdf_output = run_total_scattering('98533', True, q_lims=q_lims)
+
+ def validate(self):
+ # Whilst total scattering is in development, the validation will avoid using reference files as they will have
+ # to be updated very frequently. In the meantime, the expected peak in the PDF at ~3.9 Angstrom will be checked.
+ # After rebin this is at X index 37
+ self.assertAlmostEqual(self.pdf_output.dataY(0)[37], 0.8055205, places=3)
+
+
+def run_total_scattering(run_number, merge_banks, q_lims=None):
pdf_inst_obj = setup_inst_object(mode="PDF")
return pdf_inst_obj.create_total_scattering_pdf(run_number=run_number,
- merge_banks=merge_banks)
+ merge_banks=merge_banks,
+ q_lims=q_lims)
def _gen_required_files():
diff --git a/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py b/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
index d5786541147..8dcfeb42788 100644
--- a/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
+++ b/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
@@ -94,15 +94,14 @@ def generate_ts_pdf(run_number, focus_file_path, merge_banks=False, q_lims=None,
self_scattering_correction = mantid.GroupWorkspaces(InputWorkspaces=ws_group_list)
self_scattering_correction = mantid.RebinToWorkspace(WorkspaceToRebin=self_scattering_correction,
WorkspaceToMatch=focused_ws)
- mantid.Subtract(LHSWorkspace=focused_ws, RHSWorkspace=self_scattering_correction,
- OutputWorkspace=focused_ws)
+ focused_ws = mantid.Subtract(LHSWorkspace=focused_ws, RHSWorkspace=self_scattering_correction)
if merge_banks:
merged_ws = _merge_workspace_with_limits(focused_ws, q_lims)
pdf_output = mantid.PDFFourierTransform(Inputworkspace=merged_ws, InputSofQType="S(Q)-1", PDFType="G(r)",
Filter=True)
else:
- pdf_output = mantid.PDFFourierTransform(Inputworkspace=focused_ws, InputSofQType="S(Q)-1",
+ pdf_output = mantid.PDFFourierTransform(Inputworkspace='focused_ws', InputSofQType="S(Q)-1",
PDFType="G(r)", Filter=True)
pdf_output = mantid.RebinToWorkspace(WorkspaceToRebin=pdf_output, WorkspaceToMatch=pdf_output[4],
PreserveEvents=True)
--
GitLab