diff --git a/Framework/Algorithms/src/CalculatePlaczekSelfScattering.cpp b/Framework/Algorithms/src/CalculatePlaczekSelfScattering.cpp
index ec1683526ff9097b8435b700ba5f6319fc5ee43b..2c67eeaea3def0cd52b9f86a2cad76f6728e865f 100644
--- a/Framework/Algorithms/src/CalculatePlaczekSelfScattering.cpp
+++ b/Framework/Algorithms/src/CalculatePlaczekSelfScattering.cpp
@@ -5,13 +5,15 @@
// & Institut Laue - Langevin
// SPDX - License - Identifier: GPL - 3.0 +
#include "MantidAlgorithms/CalculatePlaczekSelfScattering.h"
+#include "MantidAPI/Axis.h"
#include "MantidAPI/Sample.h"
+#include "MantidAPI/SpectrumInfo.h"
#include "MantidAPI/WorkspaceFactory.h"
#include "MantidDataObjects/Workspace2D.h"
#include "MantidDataObjects/WorkspaceCreation.h"
-#include "MantidGeometry/Instrument/DetectorInfo.h"
#include "MantidKernel/Atom.h"
#include "MantidKernel/Material.h"
+#include "MantidKernel/Unit.h"
#include <utility>
@@ -52,8 +54,12 @@ void CalculatePlaczekSelfScattering::init() {
declareProperty(
std::make_unique<API::WorkspaceProperty<API::MatrixWorkspace>>(
"InputWorkspace", "", Kernel::Direction::Input),
- "Workspace of fitted incident spectrum with it's first derivative. "
- "Workspace must have instument and sample data.");
+ "Raw diffraction data workspace for associated correction to be "
+ "calculated for. Workspace must have instument and sample data.");
+ declareProperty(
+ std::make_unique<API::WorkspaceProperty<API::MatrixWorkspace>>(
+ "IncidentSpecta", "", Kernel::Direction::Input),
+ "Workspace of fitted incident spectrum with it's first derivative.");
declareProperty(
std::make_unique<API::WorkspaceProperty<API::MatrixWorkspace>>(
"OutputWorkspace", "", Kernel::Direction::Output),
@@ -66,8 +72,8 @@ std::map<std::string, std::string>
CalculatePlaczekSelfScattering::validateInputs() {
std::map<std::string, std::string> issues;
const API::MatrixWorkspace_sptr inWS = getProperty("InputWorkspace");
- const Geometry::DetectorInfo detInfo = inWS->detectorInfo();
- if (detInfo.size() == 0) {
+ const API::SpectrumInfo specInfo = inWS->spectrumInfo();
+ if (specInfo.size() == 0) {
issues["InputWorkspace"] =
"Input workspace does not have detector information";
}
@@ -84,6 +90,7 @@ CalculatePlaczekSelfScattering::validateInputs() {
*/
void CalculatePlaczekSelfScattering::exec() {
const API::MatrixWorkspace_sptr inWS = getProperty("InputWorkspace");
+ const API::MatrixWorkspace_sptr incidentWS = getProperty("IncidentSpecta");
API::MatrixWorkspace_sptr outWS = getProperty("OutputWorkspace");
constexpr double factor =
1.0 / 1.66053906660e-27; // atomic mass unit-kilogram relationship
@@ -98,9 +105,9 @@ void CalculatePlaczekSelfScattering::exec() {
neutronMass / atom.second["mass"];
}
// get incident spectrum and 1st derivative
- const MantidVec xLambda = inWS->readX(0);
- const MantidVec incident = inWS->readY(0);
- const MantidVec incidentPrime = inWS->readY(1);
+ const MantidVec xLambda = incidentWS->readX(0);
+ const MantidVec incident = incidentWS->readY(0);
+ const MantidVec incidentPrime = incidentWS->readY(1);
double dx = (xLambda[1] - xLambda[0]) / 2.0;
std::vector<double> phi1;
for (size_t i = 0; i < xLambda.size() - 1; i++) {
@@ -127,15 +134,16 @@ void CalculatePlaczekSelfScattering::exec() {
MantidVec xLambdas;
MantidVec placzekCorrection;
size_t nReserve = 0;
- const Geometry::DetectorInfo detInfo = inWS->detectorInfo();
- for (size_t detIndex = 0; detIndex < detInfo.size(); detIndex++) {
- if (!detInfo.isMonitor(detIndex)) {
- nReserve += 1;
+ const API::SpectrumInfo specInfo = inWS->spectrumInfo();
+ for (size_t detIndex = 0; detIndex < specInfo.size(); detIndex++) {
+ if (!specInfo.isMonitor(detIndex)) {
+ if (!specInfo.l2(detIndex) == 0) {
+ nReserve += 1;
+ }
}
}
xLambdas.reserve(nReserve);
placzekCorrection.reserve(nReserve);
-
API::MatrixWorkspace_sptr outputWS =
DataObjects::create<API::HistoWorkspace>(*inWS);
// The algorithm computes the signal values at bin centres so they should
@@ -178,4 +186,4 @@ void CalculatePlaczekSelfScattering::exec() {
}
} // namespace Algorithms
-} // namespace Mantid
+} // namespace Mantid
\ No newline at end of file
diff --git a/scripts/Diffraction/isis_powder/polaris.py b/scripts/Diffraction/isis_powder/polaris.py
index 2b60dfbc8ed4def09d962867d5ebde3397d8a3a8..5acba2f709a9722159549480cbcce6b8e4d2a7bb 100644
--- a/scripts/Diffraction/isis_powder/polaris.py
+++ b/scripts/Diffraction/isis_powder/polaris.py
@@ -53,10 +53,13 @@ class Polaris(AbstractInst):
# Generate pdf
run_details = self._get_run_details(self._inst_settings.run_number)
focus_file_path = self._generate_out_file_paths(run_details)["nxs_filename"]
+ cal_file_name = self._inst_settings.calibration_dir + '/' + self._inst_settings.grouping_file_name
pdf_output = polaris_algs.generate_ts_pdf(run_number=self._inst_settings.run_number,
focus_file_path=focus_file_path,
merge_banks=self._inst_settings.merge_banks,
- q_lims=q_lims)
+ q_lims=q_lims,
+ cal_file_name=cal_file_name,
+ sample_details=self._sample_details)
return pdf_output
def set_sample_details(self, **kwargs):
diff --git a/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py b/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
index d1391727c0a3e7f65a46c5fc197c50d44d3598e2..9e712c66b5c17181364f239286a8c611e28a6b2e 100644
--- a/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
+++ b/scripts/Diffraction/isis_powder/polaris_routines/polaris_algs.py
@@ -79,11 +79,11 @@ def save_unsplined_vanadium(vanadium_ws, output_path):
mantid.DeleteWorkspace(converted_group)
-def generate_ts_pdf(run_number, focus_file_path, merge_banks=False, q_lims=None):
+def generate_ts_pdf(run_number, focus_file_path, merge_banks=False, q_lims=None, cal_file_name=None, sample_details=None):
focused_ws = _obtain_focused_run(run_number, focus_file_path)
if merge_banks:
- pdf_output = _generate_grouped_ts_pdf(focused_ws, q_lims)
+ pdf_output = _generate_grouped_ts_pdf(run_number, focused_ws, q_lims, cal_file_name, sample_details)
else:
focused_ws = mantid.ConvertUnits(InputWorkspace=focused_ws.name(), Target="MomentumTransfer")
pdf_output = mantid.PDFFourierTransform(Inputworkspace=focused_ws, InputSofQType="S(Q)", PDFType="G(r)",
@@ -120,7 +120,7 @@ def _obtain_focused_run(run_number, focus_file_path):
return focused_ws
-def _generate_grouped_ts_pdf(focused_ws, q_lims):
+def _generate_grouped_ts_pdf(run_number, focused_ws, q_lims, cal_file_name, sample_details):
focused_ws = mantid.ConvertUnits(InputWorkspace=focused_ws, Target="MomentumTransfer", EMode='Elastic')
min_x = np.inf
max_x = -np.inf
@@ -134,7 +134,6 @@ def _generate_grouped_ts_pdf(focused_ws, q_lims):
binning = [min_x, width_x, max_x]
focused_ws = mantid.Rebin(InputWorkspace=focused_ws, Params=binning)
focused_data_combined = mantid.ConjoinSpectra(InputWorkspaces=focused_ws)
- mantid.ConvertFromDistribution(Workspace=focused_data_combined)
raw_ws = mantid.LoadRaw(Filename='POL'+str(run_number))
mantid.SetSample(InputWorkspace=raw_ws,
@@ -167,7 +166,6 @@ def _generate_grouped_ts_pdf(focused_ws, q_lims):
mantid.ConvertToDistribution(Workspace=placzek)
placzek = mantid.ConvertUnits(InputWorkspace=placzek, Target="MomentumTransfer", EMode='Elastic')
placzek = mantid.RebinToWorkspace(WorkspaceToRebin=placzek, WorkspaceToMatch=focused_data_combined)
- mantid.ConvertFromDistribution(Workspace=placzek)
mantid.Subtract(LHSWorkspace=focused_data_combined,
RHSWorkspace=placzek,
OutputWorkspace=focused_data_combined)