Merge pull request #30854 from rosswhitfield/LeanPeak

 New LeanElasticPeak class

Framework/DataObjects/CMakeLists.txt

@@ -28,6 +28,8 @@ set(SRC_FILES
     src/NoShape.cpp
     src/OffsetsWorkspace.cpp
     src/Peak.cpp
+    src/LeanElasticPeak.cpp
+    src/BasePeak.cpp
     src/PeakColumn.cpp
     src/PeakNoShapeFactory.cpp
     src/PeakShapeBase.cpp
@@ -108,6 +110,8 @@ set(INC_FILES
     inc/MantidDataObjects/NoShape.h
     inc/MantidDataObjects/OffsetsWorkspace.h
     inc/MantidDataObjects/Peak.h
+    inc/MantidDataObjects/LeanElasticPeak.h
+    inc/MantidDataObjects/BasePeak.h
     inc/MantidDataObjects/PeakColumn.h
     inc/MantidDataObjects/PeakNoShapeFactory.h
     inc/MantidDataObjects/PeakShapeBase.h
@@ -175,6 +179,7 @@ set(TEST_FILES
     PeakShapeSphericalFactoryTest.h
     PeakShapeSphericalTest.h
     PeakTest.h
+    LeanElasticPeakTest.h
     PeaksWorkspaceTest.h
     RebinnedOutputTest.h
     RefAxisTest.h

Framework/DataObjects/inc/MantidDataObjects/BasePeak.h

+// Mantid Repository : https://github.com/mantidproject/mantid
+//
+// Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
+//   NScD Oak Ridge National Laboratory, European Spallation Source,
+//   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
+// SPDX - License - Identifier: GPL - 3.0 +
+#pragma once
+
+#include "MantidGeometry/Crystal/IPeak.h"
+#include "MantidGeometry/Crystal/PeakShape.h"
+#include "MantidGeometry/Instrument.h"
+#include "MantidKernel/Logger.h"
+#include "MantidKernel/Matrix.h"
+#include "MantidKernel/PhysicalConstants.h"
+#include "MantidKernel/System.h"
+#include "MantidKernel/V3D.h"
+#include <boost/optional.hpp>
+#include <memory>
+
+namespace Mantid {
+
+namespace Geometry {
+class InstrumentRayTracer;
+}
+
+namespace DataObjects {
+
+/** Structure describing a single-crystal peak. This is a partial
+ * implementation of IPeak and should contain everything that is common
+ * to Peak and LeanPeak.
+ *
+ */
+class DLLExport BasePeak : public Geometry::IPeak {
+public:
+  /// Allow PeakColumn class to directly access members.
+  friend class PeakColumn;
+
+  BasePeak();
+  BasePeak(const Mantid::Kernel::Matrix<double> &goniometer);
+  /// Copy constructor
+  BasePeak(const BasePeak &other);
+
+  // MSVC 2015/17 can build with noexcept = default however
+  // intellisense still incorrectly reports this as an error despite compiling.
+  // https://connect.microsoft.com/VisualStudio/feedback/details/1795240/visual-c-2015-default-move-constructor-and-noexcept-keyw
+  // ord-bug For that reason we still use the supplied default which should be
+  // noexcept once the above is fixed we can remove this workaround
+#if defined(_MSC_VER) && _MSC_VER <= 1910
+  BasePeak(BasePeak &&) = default;
+  BasePeak &operator=(BasePeak &&) = default;
+#else
+  BasePeak(BasePeak &&) noexcept = default;
+  BasePeak &operator=(BasePeak &&) noexcept = default;
+#endif
+
+  // Construct a peak from a reference to the interface
+  explicit BasePeak(const Geometry::IPeak &ipeak);
+
+  int getRunNumber() const override;
+  void setRunNumber(int m_runNumber) override;
+
+  double getMonitorCount() const override;
+  void setMonitorCount(double m_monitorCount) override;
+
+  double getH() const override;
+  double getK() const override;
+  double getL() const override;
+  Mantid::Kernel::V3D getHKL() const override;
+  bool isIndexed() const override;
+  Mantid::Kernel::V3D getIntHKL() const override;
+  Mantid::Kernel::V3D getIntMNP() const override;
+  void setH(double m_H) override;
+  void setK(double m_K) override;
+  void setL(double m_L) override;
+  void setBankName(std::string m_bankName);
+  void setHKL(double H, double K, double L) override;
+  void setHKL(const Mantid::Kernel::V3D &HKL) override;
+  void setIntHKL(const Kernel::V3D &HKL) override;
+  void setIntMNP(const Mantid::Kernel::V3D &MNP) override;
+
+  double getIntensity() const override;
+  double getSigmaIntensity() const override;
+  double getIntensityOverSigma() const override;
+
+  void setIntensity(double m_intensity) override;
+  void setSigmaIntensity(double m_sigmaIntensity) override;
+
+  double getBinCount() const override;
+  void setBinCount(double m_binCount) override;
+
+  Mantid::Kernel::Matrix<double> getGoniometerMatrix() const override;
+  Mantid::Kernel::Matrix<double> getInverseGoniometerMatrix() const;
+  void setGoniometerMatrix(
+      const Mantid::Kernel::Matrix<double> &goniometerMatrix) override;
+
+  std::string getBankName() const override;
+  int getRow() const override;
+  int getCol() const override;
+  void setRow(int m_row);
+  void setCol(int m_col);
+  void setPeakNumber(int m_peakNumber) override;
+  int getPeakNumber() const override;
+
+  double getValueByColName(std::string colName) const;
+
+  /// Get the peak shape.
+  const Mantid::Geometry::PeakShape &getPeakShape() const override;
+
+  /// Set the PeakShape
+  void setPeakShape(Mantid::Geometry::PeakShape *shape);
+
+  /// Set the PeakShape
+  void setPeakShape(Mantid::Geometry::PeakShape_const_sptr shape);
+
+  /// Assignment
+  BasePeak &operator=(const BasePeak &other);
+
+  void setAbsorptionWeightedPathLength(double pathLength) override;
+  double getAbsorptionWeightedPathLength() const override;
+
+protected:
+  double calculateWavelengthFromQLab(const Mantid::Kernel::V3D qLab);
+
+  // ki-kf for Inelastic convention; kf-ki for Crystallography convention
+  std::string convention;
+
+private:
+  /// Name of the parent bank
+  std::string m_bankName;
+
+  /// H of the peak
+  double m_H;
+
+  /// K of the peak
+  double m_K;
+
+  /// L of the peak
+  double m_L;
+
+  /// Integrated peak intensity
+  double m_intensity;
+
+  /// Error (sigma) on peak intensity
+  double m_sigmaIntensity;
+
+  /// Count in the bin at the peak
+  double m_binCount;
+
+  /// absorption weighted path length (aka t bar)
+  double m_absorptionWeightedPathLength;
+
+  /// Orientation matrix of the goniometer angles.
+  Mantid::Kernel::Matrix<double> m_GoniometerMatrix;
+
+  /// Inverse of the goniometer rotation matrix; used to go from Q in lab frame
+  /// to Q in sample frame
+  Mantid::Kernel::Matrix<double> m_InverseGoniometerMatrix;
+
+  /// Originating run number for this peak
+  int m_runNumber;
+
+  /// Integrated monitor count over TOF range for this run
+  double m_monitorCount;
+
+  /// Cached row in the detector
+  int m_row;
+
+  /// Cached column in the detector
+  int m_col;
+
+  int m_peakNumber;
+  Mantid::Kernel::V3D m_intHKL;
+  Mantid::Kernel::V3D m_intMNP;
+
+  /// Peak shape
+  Mantid::Geometry::PeakShape_const_sptr m_peakShape;
+
+  /// Static logger
+  static Mantid::Kernel::Logger g_log;
+};
+
+} // namespace DataObjects
+} // namespace Mantid

Framework/DataObjects/inc/MantidDataObjects/LeanElasticPeak.h

+// Mantid Repository : https://github.com/mantidproject/mantid
+//
+// Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
+//   NScD Oak Ridge National Laboratory, European Spallation Source,
+//   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
+// SPDX - License - Identifier: GPL - 3.0 +
+#pragma once
+
+#include "MantidDataObjects/BasePeak.h"
+#include "MantidGeometry/Crystal/IPeak.h"
+#include "MantidGeometry/Instrument/ReferenceFrame.h"
+#include "MantidKernel/Logger.h"
+#include "MantidKernel/Matrix.h"
+#include "MantidKernel/PhysicalConstants.h"
+#include "MantidKernel/System.h"
+#include "MantidKernel/V3D.h"
+#include <boost/optional.hpp>
+#include <memory>
+
+namespace Mantid {
+
+namespace DataObjects {
+
+/** Structure describing a single-crystal peak. This is a version of
+ * Peak that doesn't require the instrument and also assuming elastic
+ * scattering. The peak is described only by the Q-sample
+ * position. Optionally if the wavelength and goniometer is provided
+ * other properties can be calculated.
+ *
+ */
+class DLLExport LeanElasticPeak : public BasePeak {
+public:
+  /// Allow PeakColumn class to directly access members.
+  friend class PeakColumn;
+
+  LeanElasticPeak();
+  LeanElasticPeak(const Mantid::Kernel::V3D &QSampleFrame);
+  LeanElasticPeak(const Mantid::Kernel::V3D &QSampleFrame,
+                  const Mantid::Kernel::Matrix<double> &goniometer,
+                  boost::optional<std::shared_ptr<Geometry::ReferenceFrame>>
+                      refFrame = boost::none);
+  LeanElasticPeak(const Mantid::Kernel::V3D &QSampleFrame, double wavelength);
+
+  /// Copy constructor
+  LeanElasticPeak(const LeanElasticPeak &other);
+
+  // MSVC 2015/17 can build with noexcept = default however
+  // intellisense still incorrectly reports this as an error despite compiling.
+  // https://connect.microsoft.com/VisualStudio/feedback/details/1795240/visual-c-2015-default-move-constructor-and-noexcept-keyword-bug
+  // For that reason we still use the supplied default which should be noexcept
+  // once the above is fixed we can remove this workaround
+#if defined(_MSC_VER) && _MSC_VER <= 1910
+  LeanElasticPeak(LeanElasticPeak &&) = default;
+  LeanElasticPeak &operator=(LeanElasticPeak &&) = default;
+#else
+  LeanElasticPeak(LeanElasticPeak &&) noexcept = default;
+  LeanElasticPeak &operator=(LeanElasticPeak &&) noexcept = default;
+#endif
+
+  // Construct a peak from a reference to the interface
+  explicit LeanElasticPeak(const Geometry::IPeak &ipeak);
+
+  void setDetectorID(int) override;
+  int getDetectorID() const override;
+
+  void setInstrument(const Geometry::Instrument_const_sptr &) override;
+  Geometry::IDetector_const_sptr getDetector() const override;
+  Geometry::Instrument_const_sptr getInstrument() const override;
+  std::shared_ptr<const Geometry::ReferenceFrame>
+  getReferenceFrame() const override;
+
+  bool findDetector() override;
+  bool findDetector(const Geometry::InstrumentRayTracer &) override;
+
+  void setSamplePos(double, double, double) override;
+  void setSamplePos(const Mantid::Kernel::V3D &) override;
+
+  Mantid::Kernel::V3D getQLabFrame() const override;
+  Mantid::Kernel::V3D getQSampleFrame() const override;
+  Mantid::Kernel::V3D getDetectorPosition() const override;
+  Mantid::Kernel::V3D getDetectorPositionNoCheck() const override;
+
+  void setQSampleFrame(const Mantid::Kernel::V3D &QSampleFrame,
+                       boost::optional<double> = boost::none) override;
+  void setQSampleFrame(const Mantid::Kernel::V3D &QSampleFrame,
+                       const Mantid::Kernel::Matrix<double> &goniometer);
+  void setQLabFrame(const Mantid::Kernel::V3D &qLab,
+                    boost::optional<double> = boost::none) override;
+
+  void setWavelength(double wavelength) override;
+  double getWavelength() const override;
+  double getScattering() const override;
+  double getAzimuthal() const override;
+  double getDSpacing() const override;
+  double getTOF() const override;
+
+  double getInitialEnergy() const override;
+  double getFinalEnergy() const override;
+  double getEnergyTransfer() const override;
+  void setInitialEnergy(double m_initialEnergy) override;
+  void setFinalEnergy(double m_finalEnergy) override;
+
+  virtual Mantid::Kernel::V3D getDetPos() const override;
+  virtual Mantid::Kernel::V3D getSamplePos() const override;
+  double getL1() const override;
+  double getL2() const override;
+
+  /// Assignment
+  LeanElasticPeak &operator=(const LeanElasticPeak &other);
+
+private:
+  void setReferenceFrame(std::shared_ptr<Geometry::ReferenceFrame> frame);
+
+  /// Q_sample vector
+  Mantid::Kernel::V3D m_Qsample;
+
+  /// Wavelength of neutrons at the peak
+  double m_wavelength;
+
+  std::shared_ptr<Geometry::ReferenceFrame> m_refFrame;
+
+  /// Static logger
+  static Mantid::Kernel::Logger g_log;
+};
+
+} // namespace DataObjects
+} // namespace Mantid

Framework/DataObjects/inc/MantidDataObjects/Peak.h

@@ -6,6 +6,7 @@
 // SPDX - License - Identifier: GPL - 3.0 +
 #pragma once
 
+#include "MantidDataObjects/BasePeak.h"
 #include "MantidGeometry/Crystal/IPeak.h"
 #include "MantidGeometry/Crystal/PeakShape.h"
 #include "MantidGeometry/Instrument.h"
@@ -25,12 +26,13 @@ class InstrumentRayTracer;
 
 namespace DataObjects {
 
-/** Structure describing a single-crystal peak
+/** Structure describing a single-crystal peak. The peak is described
+ * by the physical detector position (determined either from detector
+ * infomation or calculated from Q-lab) and inital/final energy
+ * (calculated from Q-lab or provided wavelength)
  *
- * @author Janik Zikovsky
- * @date 2011-04-15 13:24:07.963491
  */
-class DLLExport Peak : public Geometry::IPeak {
+class DLLExport Peak : public BasePeak {
 public:
   /// Allow PeakColumn class to directly access members.
   friend class PeakColumn;
@@ -65,12 +67,6 @@ public:
 #if defined(_MSC_VER) && _MSC_VER <= 1910
   Peak(Peak &&) = default;
   Peak &operator=(Peak &&) = default;
-#elif ((__GNUC__ < 4) || (__GNUC__ == 4 && __GNUC_MINOR__ <= 8))
-  // The noexcept default declaration was fixed in GCC 4.9.0
-  // so for versions 4.8.x and below use default only
-  // https://gcc.gnu.org/bugzilla/show_bug.cgi?id=53903
-  Peak(Peak &&) = default;
-  Peak &operator=(Peak &&) = default;
 #else
   Peak(Peak &&) noexcept = default;
   Peak &operator=(Peak &&) noexcept = default;
@@ -89,31 +85,12 @@ public:
   void setInstrument(const Geometry::Instrument_const_sptr &inst) override;
   Geometry::IDetector_const_sptr getDetector() const override;
   Geometry::Instrument_const_sptr getInstrument() const override;
+  std::shared_ptr<const Geometry::ReferenceFrame>
+  getReferenceFrame() const override;
 
   bool findDetector() override;
   bool findDetector(const Geometry::InstrumentRayTracer &tracer) override;
 
-  int getRunNumber() const override;
-  void setRunNumber(int m_runNumber) override;
-
-  double getMonitorCount() const override;
-  void setMonitorCount(double m_monitorCount) override;
-
-  double getH() const override;
-  double getK() const override;
-  double getL() const override;
-  Mantid::Kernel::V3D getHKL() const override;
-  bool isIndexed() const override;
-  Mantid::Kernel::V3D getIntHKL() const override;
-  Mantid::Kernel::V3D getIntMNP() const override;
-  void setH(double m_H) override;
-  void setK(double m_K) override;
-  void setL(double m_L) override;
-  void setBankName(std::string m_bankName);
-  void setHKL(double H, double K, double L) override;
-  void setHKL(const Mantid::Kernel::V3D &HKL) override;
-  void setIntHKL(const Kernel::V3D &HKL) override;
-  void setIntMNP(const Mantid::Kernel::V3D &MNP) override;
   void setSamplePos(double samX, double samY, double samZ) override;
   void setSamplePos(const Mantid::Kernel::V3D &XYZ) override;
 
@@ -142,53 +119,17 @@ public:
   void setInitialEnergy(double m_initialEnergy) override;
   void setFinalEnergy(double m_finalEnergy) override;
 
-  double getIntensity() const override;
-  double getSigmaIntensity() const override;
-  double getIntensityOverSigma() const override;
-
-  void setIntensity(double m_intensity) override;
-  void setSigmaIntensity(double m_sigmaIntensity) override;
-
-  double getBinCount() const override;
-  void setBinCount(double m_binCount) override;
-
-  Mantid::Kernel::Matrix<double> getGoniometerMatrix() const override;
-  void setGoniometerMatrix(
-      const Mantid::Kernel::Matrix<double> &goniometerMatrix) override;
-
-  std::string getBankName() const override;
-  int getRow() const override;
-  int getCol() const override;
-  void setRow(int m_row);
-  void setCol(int m_col);
-  void setPeakNumber(int m_peakNumber) override;
-  int getPeakNumber() const override;
-
   virtual Mantid::Kernel::V3D getDetPos() const override;
   virtual Mantid::Kernel::V3D getSamplePos() const override;
   double getL1() const override;
   double getL2() const override;
 
-  double getValueByColName(std::string colName) const;
-
-  /// Get the peak shape.
-  const Mantid::Geometry::PeakShape &getPeakShape() const override;
-
-  /// Set the PeakShape
-  void setPeakShape(Mantid::Geometry::PeakShape *shape);
-
-  /// Set the PeakShape
-  void setPeakShape(Mantid::Geometry::PeakShape_const_sptr shape);
-
   /// Assignment
   Peak &operator=(const Peak &other);
 
   /// Get the approximate position of a peak that falls off the detectors
   Kernel::V3D getVirtualDetectorPosition(const Kernel::V3D &detectorDir) const;
 
-  void setAbsorptionWeightedPathLength(double pathLength) override;
-  double getAbsorptionWeightedPathLength() const override;
-
 private:
   bool findDetector(const Mantid::Kernel::V3D &beam,
                     const Geometry::InstrumentRayTracer &tracer);
@@ -199,58 +140,15 @@ private:
   /// Detector pointed to
   Geometry::IDetector_const_sptr m_det;
 
-  /// Name of the parent bank
-  std::string m_bankName;
-
   /// ID of the detector
   int m_detectorID;
 
-  /// H of the peak
-  double m_H;
-
-  /// K of the peak
-  double m_K;
-
-  /// L of the peak
-  double m_L;
-
-  /// Integrated peak intensity
-  double m_intensity;
-
-  /// Error (sigma) on peak intensity
-  double m_sigmaIntensity;
-
-  /// Count in the bin at the peak
-  double m_binCount;
-
   /// Initial energy of neutrons at the peak
   double m_initialEnergy;
 
   /// Final energy of the neutrons at peak (normally same as m_InitialEnergy)
   double m_finalEnergy;
 
-  /// absorption weighted path length (aka t bar)
-  double m_absorptionWeightedPathLength;
-
-  /// Orientation matrix of the goniometer angles.
-  Mantid::Kernel::Matrix<double> m_GoniometerMatrix;
-
-  /// Inverse of the goniometer rotation matrix; used to go from Q in lab frame
-  /// to Q in sample frame
-  Mantid::Kernel::Matrix<double> m_InverseGoniometerMatrix;
-
-  /// Originating run number for this peak
-  int m_runNumber;
-
-  /// Integrated monitor count over TOF range for this run
-  double m_monitorCount;
-
-  /// Cached row in the detector
-  int m_row;
-
-  /// Cached column in the detector
-  int m_col;
-
   /// Cached source position
   Mantid::Kernel::V3D sourcePos;
   /// Cached sample position
@@ -258,21 +156,11 @@ private:
   /// Cached detector position
   Mantid::Kernel::V3D detPos;
 
-  int m_peakNumber;
-  Mantid::Kernel::V3D m_intHKL;
-  Mantid::Kernel::V3D m_intMNP;
-
   /// List of contributing detectors IDs
   std::set<int> m_detIDs;
 
-  /// Peak shape
-  Mantid::Geometry::PeakShape_const_sptr m_peakShape;
-
   /// Static logger
   static Mantid::Kernel::Logger g_log;
-
-  // ki-kf for Inelastic convention; kf-ki for Crystallography convention
-  std::string convention;
 };
 
 } // namespace DataObjects

Framework/DataObjects/src/BasePeak.cpp

+// Mantid Repository : https://github.com/mantidproject/mantid
+//
+// Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
+//   NScD Oak Ridge National Laboratory, European Spallation Source,
+//   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
+// SPDX - License - Identifier: GPL - 3.0 +
+#include "MantidDataObjects/BasePeak.h"
+#include "MantidDataObjects/NoShape.h"
+#include "MantidGeometry/Instrument/RectangularDetector.h"
+#include "MantidGeometry/Instrument/ReferenceFrame.h"
+#include "MantidGeometry/Objects/InstrumentRayTracer.h"
+#include "MantidGeometry/Surfaces/LineIntersectVisit.h"
+#include "MantidKernel/ConfigService.h"
+#include "MantidKernel/Exception.h"
+#include "MantidKernel/Strings.h"
+
+#include "boost/make_shared.hpp"
+
+#include <algorithm>
+#include <cctype>
+#include <string>
+#include <utility>
+
+using namespace Mantid;
+using namespace Mantid::Kernel;
+using namespace Mantid::Geometry;
+
+namespace Mantid {
+namespace DataObjects {
+
+//----------------------------------------------------------------------------------------------
+/** Default constructor */
+BasePeak::BasePeak()
+    : m_H(0), m_K(0), m_L(0), m_intensity(0), m_sigmaIntensity(0),
+      m_binCount(0), m_absorptionWeightedPathLength(0),
+      m_GoniometerMatrix(3, 3, true), m_InverseGoniometerMatrix(3, 3, true),
+      m_runNumber(0), m_monitorCount(0), m_row(-1), m_col(-1), m_peakNumber(0),
+      m_intHKL(V3D(0, 0, 0)), m_intMNP(V3D(0, 0, 0)),
+      m_peakShape(std::make_shared<NoShape>()) {
+  convention = Kernel::ConfigService::Instance().getString("Q.convention");
+}
+
+//----------------------------------------------------------------------------------------------
+/** Constructor including goniometer
+ *
+ * @param goniometer :: a 3x3 rotation matrix
+ */
+BasePeak::BasePeak(const Mantid::Kernel::Matrix<double> &goniometer)
+    : m_H(0), m_K(0), m_L(0), m_intensity(0), m_sigmaIntensity(0),
+      m_binCount(0), m_absorptionWeightedPathLength(0),
+      m_GoniometerMatrix(goniometer), m_InverseGoniometerMatrix(goniometer),
+      m_runNumber(0), m_monitorCount(0), m_row(-1), m_col(-1), m_peakNumber(0),
+      m_intHKL(V3D(0, 0, 0)), m_intMNP(V3D(0, 0, 0)),
+      m_peakShape(std::make_shared<NoShape>()) {
+  convention = Kernel::ConfigService::Instance().getString("Q.convention");
+
+  if (fabs(m_InverseGoniometerMatrix.Invert()) < 1e-8)