From e24abe57be123a78c6eec06bd0a036b87b54fed1 Mon Sep 17 00:00:00 2001
From: Steven Hahn <hahnse@ornl.gov>
Date: Fri, 27 Sep 2019 10:57:49 -0400
Subject: [PATCH] Allow changing wavelength and workspace dimensions
---
.../MantidMDAlgorithms/ConvertWANDSCDtoMDE.h | 3 +-
.../MDAlgorithms/src/ConvertWANDSCDtoMDE.cpp | 89 +++++++++++++++----
2 files changed, 76 insertions(+), 16 deletions(-)
diff --git a/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertWANDSCDtoMDE.h b/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertWANDSCDtoMDE.h
index 537badc08ac..e15b0d7ae26 100644
--- a/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertWANDSCDtoMDE.h
+++ b/Framework/MDAlgorithms/inc/MantidMDAlgorithms/ConvertWANDSCDtoMDE.h
@@ -21,6 +21,7 @@ public:
int version() const override;
const std::string category() const override;
const std::string summary() const override;
+ std::map<std::string, std::string> validateInputs() override;
private:
void init() override;
@@ -30,4 +31,4 @@ private:
} // namespace MDAlgorithms
} // namespace Mantid
-#endif /* MANTID_MDALGORITHMS_CONVERTWANDSCDTOMDE_H_ */
\ No newline at end of file
+#endif /* MANTID_MDALGORITHMS_CONVERTWANDSCDTOMDE_H_ */
diff --git a/Framework/MDAlgorithms/src/ConvertWANDSCDtoMDE.cpp b/Framework/MDAlgorithms/src/ConvertWANDSCDtoMDE.cpp
index dc4ceda88a9..087037bcfea 100644
--- a/Framework/MDAlgorithms/src/ConvertWANDSCDtoMDE.cpp
+++ b/Framework/MDAlgorithms/src/ConvertWANDSCDtoMDE.cpp
@@ -7,7 +7,10 @@
#include "MantidDataObjects/MDEventFactory.h"
#include "MantidDataObjects/MDEventInserter.h"
#include "MantidGeometry/MDGeometry/QSample.h"
+#include "MantidKernel/ArrayProperty.h"
+#include "MantidKernel/PropertyWithValue.h"
#include "MantidKernel/UnitLabelTypes.h"
+#include <stdexcept>
namespace Mantid {
namespace MDAlgorithms {
@@ -48,6 +51,42 @@ const std::string ConvertWANDSCDtoMDE::summary() const {
return "TODO: FILL IN A SUMMARY";
}
+std::map<std::string, std::string> ConvertWANDSCDtoMDE::validateInputs() {
+ std::map<std::string, std::string> result;
+
+ std::vector<double> minVals = this->getProperty("MinValues");
+ std::vector<double> maxVals = this->getProperty("MaxValues");
+
+ if (minVals.size() != maxVals.size()) {
+ std::stringstream msg;
+ msg << "Rank of MinValues != MaxValues (" << minVals.size()
+ << "!=" << maxVals.size() << ")";
+ result["MinValues"] = msg.str();
+ result["MaxValues"] = msg.str();
+ } else {
+ std::stringstream msg;
+
+ size_t rank = minVals.size();
+ for (size_t i = 0; i < rank; ++i) {
+ if (minVals[i] >= maxVals[i]) {
+ if (msg.str().empty())
+ msg << "max not bigger than min ";
+ else
+ msg << ", ";
+ msg << "at index=" << (i + 1) << " (" << minVals[i]
+ << ">=" << maxVals[i] << ")";
+ }
+ }
+
+ if (!msg.str().empty()) {
+ result["MinValues"] = msg.str();
+ result["MaxValues"] = msg.str();
+ }
+ }
+
+ return result;
+}
+
//----------------------------------------------------------------------------------------------
/** Initialize the algorithm's properties.
*/
@@ -60,12 +99,33 @@ void ConvertWANDSCDtoMDE::init() {
std::make_unique<WorkspaceProperty<API::IMDEventWorkspace>>(
"OutputWorkspace", "", Direction::Output),
"An output workspace.");
+ declareProperty(std::make_unique<PropertyWithValue<double>>(
+ "wavelength", Mantid::EMPTY_DBL(), Direction::Input),
+ "wavelength");
+ declareProperty(std::make_unique<ArrayProperty<double>>("MinValues"),
+ "It has to be N comma separated values, where N is the "
+ "number of dimensions of the target workspace. Values "
+ "smaller then specified here will not be added to "
+ "workspace.\n Number N is defined by properties 4,6 and 7 "
+ "and "
+ "described on *MD Transformation factory* page. See also "
+ ":ref:`algm-ConvertToMDMinMaxLocal`");
+
+ declareProperty(std::make_unique<ArrayProperty<double>>("MaxValues"),
+ "A list of the same size and the same units as MinValues "
+ "list. Values higher or equal to the specified by "
+ "this list will be ignored");
}
//----------------------------------------------------------------------------------------------
/** Execute the algorithm.
*/
void ConvertWANDSCDtoMDE::exec() {
+ double wavelength = this->getProperty("wavelength");
+ if (wavelength == Mantid::EMPTY_DBL()) {
+ throw std::invalid_argument("wavelength not entered!");
+ }
+
API::IMDHistoWorkspace_sptr inputWS = this->getProperty("InputWorkspace");
auto &expInfo = *(inputWS->getExperimentInfo(static_cast<uint16_t>(0)));
auto s1 = (*(dynamic_cast<Kernel::PropertyWithValue<std::vector<double>> *>(
@@ -80,20 +140,19 @@ void ConvertWANDSCDtoMDE::exec() {
Mantid::API::IMDEventWorkspace_sptr outputWS;
outputWS = DataObjects::MDEventFactory::CreateMDWorkspace(3, "MDEvent");
Mantid::Geometry::QSample frame;
- outputWS->addDimension(Geometry::MDHistoDimension_sptr(
- new Geometry::MDHistoDimension("Q_sample_x", "Q_sample_x", frame,
- static_cast<coord_t>(-10),
- static_cast<coord_t>(10), 1)));
-
- outputWS->addDimension(Geometry::MDHistoDimension_sptr(
- new Geometry::MDHistoDimension("Q_sample_y", "Q_sample_y", frame,
- static_cast<coord_t>(-10),
- static_cast<coord_t>(10), 1)));
-
- outputWS->addDimension(Geometry::MDHistoDimension_sptr(
- new Geometry::MDHistoDimension("Q_sample_z", "Q_sample_z", frame,
- static_cast<coord_t>(-10),
- static_cast<coord_t>(10), 1)));
+ std::vector<double> minVals = this->getProperty("MinValues");
+ std::vector<double> maxVals = this->getProperty("MaxValues");
+ outputWS->addDimension(boost::make_shared<Geometry::MDHistoDimension>(
+ "Q_sample_x", "Q_sample_x", frame, static_cast<coord_t>(minVals[0]),
+ static_cast<coord_t>(maxVals[0]), 1));
+
+ outputWS->addDimension(boost::make_shared<Geometry::MDHistoDimension>(
+ "Q_sample_y", "Q_sample_y", frame, static_cast<coord_t>(minVals[1]),
+ static_cast<coord_t>(maxVals[1]), 1));
+
+ outputWS->addDimension(boost::make_shared<Geometry::MDHistoDimension>(
+ "Q_sample_z", "Q_sample_z", frame, static_cast<coord_t>(minVals[2]),
+ static_cast<coord_t>(maxVals[2]), 1));
outputWS->setCoordinateSystem(Mantid::Kernel::QSample);
outputWS->initialize();
@@ -107,7 +166,7 @@ void ConvertWANDSCDtoMDE::exec() {
boost::dynamic_pointer_cast<MDEventWorkspace<MDEvent<3>, 3>>(outputWS);
MDEventInserter<MDEventWorkspace<MDEvent<3>, 3>::sptr> inserter(mdws_mdevt_3);
- double k = 2 * M_PI / 1.488;
+ double k = 2. * M_PI / wavelength;
for (size_t n = 0; n < s1.size(); n++) {
Matrix<double> goniometer(3, 3, true);
goniometer[0][0] = cos(s1[n] * M_PI / 180);
--
GitLab