Merge pull request #28648 from mantidproject/28339_ellipsoid_integration_in_IntegratePeaksMD

Framework/DataObjects/inc/MantidDataObjects/CoordTransformDistance.h

@@ -38,29 +38,36 @@ DECLARE_VECTOR_PARAMETER(DimensionsUsedVectorParam, bool)
  */
 class DLLExport CoordTransformDistance : public Mantid::API::CoordTransform {
 public:
-  CoordTransformDistance(const size_t inD, const coord_t *center,
-                         const bool *dimensionsUsed, const size_t outD = 1);
+  CoordTransformDistance(
+      const size_t inD, const coord_t *center, const bool *dimensionsUsed,
+      const size_t outD = 1,
+      const std::vector<Kernel::V3D> &eigenvects = std::vector<Kernel::V3D>(0),
+      const std::vector<double> &eigenvals = std::vector<double>(0, 0.0));
+
   CoordTransform *clone() const override;
-  ~CoordTransformDistance() override;
   std::string toXMLString() const override;
   std::string id() const override;
 
   void apply(const coord_t *inputVector, coord_t *outVector) const override;
 
   /// Return the center coordinate array
-  const coord_t *getCenter() { return m_center; }
+  const std::vector<coord_t> &getCenter() { return m_center; }
 
   /// Return the dimensions used bool array
-  const bool *getDimensionsUsed() { return m_dimensionsUsed; }
+  const std::vector<bool> &getDimensionsUsed() { return m_dimensionsUsed; }
 
 protected:
   /// Coordinates at the center
-  coord_t *m_center;
+  std::vector<coord_t> m_center;
 
   /// Parmeter where True is set for those dimensions that are considered when
   /// calculating distance
-  bool *m_dimensionsUsed;
-};
+  std::vector<bool> m_dimensionsUsed;
 
+  // Eigenvectors and radii for nd ellipsoid
+  std::vector<Kernel::V3D> m_eigenvects;
+  std::vector<double> m_eigenvals;
+  double m_maxEigenval;
+};
 } // namespace DataObjects
 } // namespace Mantid

Framework/DataObjects/inc/MantidDataObjects/FakeMD.h

@@ -22,7 +22,8 @@ namespace DataObjects {
 class MANTID_DATAOBJECTS_DLL FakeMD {
 public:
   FakeMD(const std::vector<double> &uniformParams,
-         const std::vector<double> &peakParams, const int randomSeed,
+         const std::vector<double> &peakParams,
+         const std::vector<double> &ellipsoidParams, const int randomSeed,
          const bool randomizeSignal);
 
   void fill(const API::IMDEventWorkspace_sptr &workspace);
@@ -33,6 +34,8 @@ private:
   template <typename MDE, size_t nd>
   void addFakePeak(typename MDEventWorkspace<MDE, nd>::sptr ws);
   template <typename MDE, size_t nd>
+  void addFakeEllipsoid(typename MDEventWorkspace<MDE, nd>::sptr ws);
+  template <typename MDE, size_t nd>
   void addFakeUniformData(typename MDEventWorkspace<MDE, nd>::sptr ws);
 
   template <typename MDE, size_t nd>
@@ -47,6 +50,7 @@ private:
   //------------------ Member variables ------------------------------------
   std::vector<double> m_uniformParams;
   std::vector<double> m_peakParams;
+  std::vector<double> m_ellipsoidParams;
   const int m_randomSeed;
   const bool m_randomizeSignal;
   mutable std::vector<detid_t> m_detIDs;

Framework/DataObjects/src/CoordTransformDistance.cpp

@@ -28,19 +28,29 @@ namespace DataObjects {
  *dimensions that are considered when
  *        calculating distance.
  * @param outD :: # of output dimensions
+ * @param eigenvects :: eigenvectors of an ellipsoid (if used)
+ * @param eigenvals :: variances along each eigenvector (if used)
  * @return
  */
-CoordTransformDistance::CoordTransformDistance(const size_t inD,
-                                               const coord_t *center,
-                                               const bool *dimensionsUsed,
-                                               const size_t outD)
+CoordTransformDistance::CoordTransformDistance(
+    const size_t inD, const coord_t *center, const bool *dimensionsUsed,
+    const size_t outD, const std::vector<Kernel::V3D> &eigenvects,
+    const std::vector<double> &eigenvals)
     : CoordTransform(inD, outD) {
-  // Create and copy the arrays.
-  m_center = new coord_t[inD];
-  m_dimensionsUsed = new bool[inD];
+
+  m_center.reserve(inD);
+  m_dimensionsUsed.reserve(inD);
+  m_eigenvals.reserve(inD);
+  m_maxEigenval = 0.0;
   for (size_t d = 0; d < inD; d++) {
-    m_center[d] = center[d];
-    m_dimensionsUsed[d] = dimensionsUsed[d];
+    m_center.push_back(center[d]);
+    m_dimensionsUsed.push_back(dimensionsUsed[d]);
+    if (eigenvals.size() == inD && eigenvects.size() == inD) {
+      // coord transform for n-ellipsoid specified
+      m_eigenvals.push_back(eigenvals[d]);
+      m_eigenvects.push_back(eigenvects[d]);
+      m_maxEigenval = std::max(m_maxEigenval, eigenvals[d]);
+    }
   }
 }
 
@@ -48,16 +58,7 @@ CoordTransformDistance::CoordTransformDistance(const size_t inD,
 /** Virtual cloner
  * @return a copy of this object  */
 CoordTransform *CoordTransformDistance::clone() const {
-  auto out = new CoordTransformDistance(inD, m_center, m_dimensionsUsed);
-  return out;
-}
-
-//----------------------------------------------------------------------------------------------
-/** Destructor
- */
-CoordTransformDistance::~CoordTransformDistance() {
-  delete[] m_center;
-  delete[] m_dimensionsUsed;
+  return new CoordTransformDistance(*this);
 }
 
 //----------------------------------------------------------------------------------------------
@@ -74,10 +75,26 @@ void CoordTransformDistance::apply(const coord_t *inputVector,
                                    coord_t *outVector) const {
   if (outD == 1) {
     coord_t distanceSquared = 0;
-    for (size_t d = 0; d < inD; d++) {
-      if (m_dimensionsUsed[d]) {
-        coord_t dist = inputVector[d] - m_center[d];
-        distanceSquared += (dist * dist);
+    if (m_eigenvals.size() == 3) {
+      // ellipsoid transfrom with ratio of axes given by standard deviation
+      // i.e. sqrt(eigenvals)
+      for (size_t d = 0; d < inD; d++) {
+        // do dot prod with eigenvector
+        coord_t dist = 0.0;
+        for (size_t dd = 0; dd < inD; dd++) {
+          dist += static_cast<coord_t>(m_eigenvects[d][dd]) *
+                  (inputVector[dd] - m_center[dd]);
+        }
+        distanceSquared += (dist * dist) *
+                           static_cast<coord_t>(m_maxEigenval / m_eigenvals[d]);
+      }
+    } else {
+      // nd spherical transform
+      for (size_t d = 0; d < inD; d++) {
+        if (m_dimensionsUsed[d]) {
+          coord_t dist = inputVector[d] - m_center[d];
+          distanceSquared += (dist * dist);
+        }
       }
     }
     /// Return the only output dimension

Framework/DataObjects/src/FakeMD.cpp

@@ -17,6 +17,8 @@
 #include "MantidKernel/ThreadScheduler.h"
 #include "MantidKernel/Utils.h"
 
+#include "boost/math/distributions.hpp"
+
 namespace Mantid {
 namespace DataObjects {
 
@@ -28,19 +30,22 @@ using Kernel::ThreadSchedulerFIFO;
  * @param uniformParams Add a uniform, randomized distribution of events
  * @param peakParams Add a peak with a normal distribution around a central
  point
+ * @param ellipsoidParams Add a multivariate gaussian peak (ellipsoid)
  * @param randomSeed Seed int for the random number generator
  * @param randomizeSignal If true, the events' signal and error values will be "
                           randomized around 1.0+-0.5
  */
 FakeMD::FakeMD(const std::vector<double> &uniformParams,
-               const std::vector<double> &peakParams, const int randomSeed,
+               const std::vector<double> &peakParams,
+               const std::vector<double> &ellipsoidParams, const int randomSeed,
                const bool randomizeSignal)
     : m_uniformParams(uniformParams), m_peakParams(peakParams),
-      m_randomSeed(randomSeed), m_randomizeSignal(randomizeSignal), m_detIDs(),
-      m_randGen(1), m_uniformDist() {
-  if (uniformParams.empty() && peakParams.empty()) {
-    throw std::invalid_argument(
-        "You must specify at least one of peakParams or uniformParams");
+      m_ellipsoidParams(ellipsoidParams), m_randomSeed(randomSeed),
+      m_randomizeSignal(randomizeSignal), m_detIDs(), m_randGen(1),
+      m_uniformDist() {
+  if (uniformParams.empty() && peakParams.empty() && ellipsoidParams.empty()) {
+    throw std::invalid_argument("You must specify at least one of peakParams, "
+                                "ellipsoidParams or uniformParams");
   }
 }
 
@@ -53,6 +58,7 @@ void FakeMD::fill(const API::IMDEventWorkspace_sptr &workspace) {
   setupDetectorCache(*workspace);
 
   CALL_MDEVENT_FUNCTION(this->addFakePeak, workspace)
+  CALL_MDEVENT_FUNCTION(this->addFakeEllipsoid, workspace)
   CALL_MDEVENT_FUNCTION(this->addFakeUniformData, workspace)
 
   // Mark that events were added, so the file back end (if any) needs updating
@@ -150,6 +156,120 @@ void FakeMD::addFakePeak(typename MDEventWorkspace<MDE, nd>::sptr ws) {
   ws->refreshCache();
 }
 
+/**
+ * Function that adds a fake single-crystal peak with a multivariate normal
+ * distribution (an ellipsoid) around a central point (x1,...x_N).
+ * The ellipsoid is defined by N eigenvectors with N elements and
+ * N eigenvalues which correpsond to the variance along the principal axes.
+ * The peak is generated from an affine transformation of a uniform normal
+ * distirbution of variance = 1.
+ *
+ * @param ws A pointer to the workspace that receives the events
+ */
+template <typename MDE, size_t nd>
+void FakeMD::addFakeEllipsoid(typename MDEventWorkspace<MDE, nd>::sptr ws) {
+  if (m_ellipsoidParams.empty())
+    return;
+
+  if (m_ellipsoidParams.size() != 2 + 2 * nd + nd * nd)
+    throw std::invalid_argument(
+        "EllipsoidParams: incorrect number of parameters.");
+  if (m_ellipsoidParams[0] <= 0)
+    throw std::invalid_argument(
+        "EllipsoidParams: number_of_events needs to be > 0");
+
+  // extract input parameters
+  auto numEvents = size_t(m_ellipsoidParams[0]);
+  coord_t center[nd];
+  Kernel::Matrix<double> Evec(nd, nd); // hold eigenvectors
+  Kernel::Matrix<double> stds(nd,
+                              nd); // hold sqrt(eigenvals) standard devs on diag
+  for (size_t n = 0; n < nd; n++) {
+    center[n] = static_cast<coord_t>(m_ellipsoidParams[n + 1]);
+    // get row/col index for eigenvector matrix
+    for (size_t d = 0; d < nd; d++) {
+      Evec[d][n] = m_ellipsoidParams[1 + nd + n * nd + d];
+    }
+    stds[n][n] =
+        sqrt(m_ellipsoidParams[m_ellipsoidParams.size() - (1 + nd) + n]);
+  }
+  auto doCounts = m_ellipsoidParams[m_ellipsoidParams.size() - 1];
+
+  // get affine transformation that maps unit variance spherical
+  // normal dist to ellipsoid
+  auto A = Evec * stds;
+
+  // calculate inverse of covariance matrix (if necassary)
+  Kernel::Matrix<double> invCov(nd, nd);
+  if (doCounts > 0) {
+    auto var = stds * stds;
+    // copy Evec to a matrix to hold inverse
+    Kernel::Matrix<double> invEvec(Evec.getVector()); // hold eigenvectors
+    // invert Evec matrix
+    invEvec.Invert();
+    // find covariance matrix to invert
+    invCov = Evec * var * invEvec; // covar mat
+    // invert covar matrix
+    invCov.Invert();
+  }
+  // get chi-squared boost function
+  boost::math::chi_squared chisq(nd);
+
+  // prepare random number generator
+  std::mt19937 rng(static_cast<unsigned int>(m_randomSeed));
+  std::normal_distribution<double> d(0.0, 1.0); // mean = 0, std = 1
+
+  // Inserter to help choose the correct event type
+  auto eventHelper =
+      MDEventInserter<typename MDEventWorkspace<MDE, nd>::sptr>(ws);
+
+  for (size_t iEvent = 0; iEvent < numEvents; ++iEvent) {
+
+    // sample uniform normal distribution
+    std::vector<double> pos;
+    for (size_t n = 0; n < nd; n++) {
+      pos.push_back(d(rng));
+    }
+    // apply affine transformation
+    pos = A * pos;
+
+    // calculate counts
+    float signal = 1.0;
+    float errorSquared = 1.0;
+    if (doCounts > 0) {
+      // calculate Mahalanobis distance
+      // https://en.wikipedia.org/wiki/Mahalanobis_distance
+
+      // md = sqrt(pos.T * invCov * pos)
+      auto tmp = invCov * pos;
+      double mdsq = 0.0;
+      for (size_t n = 0; n < nd; n++) {
+        mdsq += pos[n] * tmp[n];
+      }
+      // for a multivariate normal dist m-dist is distribute
+      // as chi-squared pdf with nd degrees of freedom
+      signal = static_cast<float>(boost::math::pdf(chisq, sqrt(mdsq)));
+      errorSquared = signal;
+    }
+    // convert pos to coord_t and offset  by center
+    coord_t eventCenter[nd];
+    for (size_t n = 0; n < nd; n++) {
+      eventCenter[n] = static_cast<coord_t>(pos[n] + center[n]);
+    }
+
+    // add event (need to convert pos to coord_t)
+    eventHelper.insertMDEvent(signal, errorSquared, 0, pickDetectorID(),
+                              eventCenter); // 0 = run index
+  }
+
+  ws->splitBox();
+  auto *ts = new ThreadSchedulerFIFO();
+  ThreadPool tp(ts);
+  ws->splitAllIfNeeded(ts);
+  tp.joinAll();
+  ws->refreshCache();
+}
+
 /**
  * Function makes up a fake uniform event data and adds it to the workspace.
  * @param ws

Framework/DataObjects/test/CoordTransformDistanceTest.h

@@ -21,7 +21,8 @@ using Mantid::API::CoordTransform;
 class CoordTransformDistanceTest : public CxxTest::TestSuite {
 public:
   /** Helper to compare two "vectors" (bare float arrays) */
-  void compare(size_t numdims, coord_t *value, const coord_t *expected) {
+  void compare(size_t numdims, coord_t *value,
+               const std::vector<coord_t> expected) {
     for (size_t i = 0; i < numdims; i++)
       TS_ASSERT_DELTA(value[i], expected[i], 1e-5);
   }
@@ -31,14 +32,14 @@ public:
     bool used[4] = {true, false, true, true};
     CoordTransformDistance ct(4, center, used);
     // A copy was made
-    const coord_t *transformCentres = ct.getCenter();
-    TS_ASSERT_DIFFERS(transformCentres, center);
-    const bool *usedDims = ct.getDimensionsUsed();
-    TS_ASSERT_DIFFERS(ct.getDimensionsUsed(), used);
+    const std::vector<coord_t> transformCentres = ct.getCenter();
+    const std::vector<bool> usedDims = ct.getDimensionsUsed();
     // Contents are good
     compare(4, center, ct.getCenter());
-    for (size_t i = 0; i < 4; i++)
-      TS_ASSERT_EQUALS(used[i], usedDims[i]);
+    for (size_t i = 0; i < 4; i++) {
+      const bool dimUsed = usedDims[i];
+      TS_ASSERT_EQUALS(used[i], dimUsed);
+    }
   }
 
   /** Clone then apply */
@@ -91,6 +92,52 @@ public:
     TS_ASSERT_DELTA(out, 4.0, 1e-5);
   }
 
+  /** Calculate the distance (squared) for ellipsoid*/
+  void test_distance_ellipsoid() {
+    // Build it
+    coord_t center[3] = {1, 2, 3};
+    bool used[3] = {true, true, true};
+    std::vector<Kernel::V3D> eigenvects;
+    std::vector<double> eigenvals;
+    eigenvects.push_back(Kernel::V3D(1.0, 0.0, 0.0));
+    eigenvals.push_back(4);
+    eigenvects.push_back(Kernel::V3D(0.0, 1.0, 0.0));
+    eigenvals.push_back(1);
+    eigenvects.push_back(Kernel::V3D(0.0, 0.0, 1.0));
+    eigenvals.push_back(1);
+
+    CoordTransformDistance ct(3, center, used, 1, /*outD*/
+                              eigenvects, eigenvals);
+
+    coord_t out = 0;
+
+    coord_t in1[3] = {1, 2, 3};
+    TS_ASSERT_THROWS_NOTHING(ct.apply(in1, &out));
+    TS_ASSERT_DELTA(out, 0.0, 1e-5);
+
+    coord_t in2[3] = {1, 2, 4};
+    TS_ASSERT_THROWS_NOTHING(ct.apply(in2, &out));
+    TS_ASSERT_DELTA(out, 4.0, 1e-5);
+
+    coord_t in3[3] = {1, 3, 3};
+    TS_ASSERT_THROWS_NOTHING(ct.apply(in3, &out));
+    TS_ASSERT_DELTA(out, 4.0, 1e-5);
+
+    coord_t in4[3] = {3, 2, 3};
+    TS_ASSERT_THROWS_NOTHING(ct.apply(in4, &out));
+    TS_ASSERT_DELTA(out, 4.0, 1e-5);
+
+    coord_t in5[3] = {1, static_cast<coord_t>(2 + M_SQRT1_2),
+                      static_cast<coord_t>(3 - M_SQRT1_2)};
+    TS_ASSERT_THROWS_NOTHING(ct.apply(in5, &out));
+    TS_ASSERT_DELTA(out, 4.0, 1e-5);
+
+    coord_t in6[3] = {1, static_cast<coord_t>(2 + M_SQRT2),
+                      static_cast<coord_t>(3 - M_SQRT2)};
+    TS_ASSERT_THROWS_NOTHING(ct.apply(in6, &out));
+    TS_ASSERT_DELTA(out, 16.0, 1e-5);
+  }
+
   /** Test serialization */
   void test_to_xml_string() {
     std::string expectedResult =

Framework/DataObjects/test/FakeMDTest.h

@@ -31,12 +31,13 @@ public:
 
     const std::vector<double> peakParams;
     const std::vector<double> uniformParams;
+    const std::vector<double> ellipsoidParams;
     const int randomSeed(0);
     const bool randomizeSignal(false);
 
-    TS_ASSERT_THROWS(
-        FakeMD(uniformParams, peakParams, randomSeed, randomizeSignal),
-        const std::invalid_argument &);
+    TS_ASSERT_THROWS(FakeMD(uniformParams, peakParams, ellipsoidParams,
+                            randomSeed, randomizeSignal),
+                     const std::invalid_argument &);
   }
 
   //---------------------------------------------------------------------------
@@ -54,13 +55,44 @@ public:
 
     const std::vector<double> peakParams = {1000.0, 5.0, 5.0, 5.0, 1.0};
     const std::vector<double> uniformParams = {10000.0};
+    const std::vector<double> ellipsoidParams = {500.0, 5.0, 5.0, 5.0, 1.0, 0.0,
+                                                 0.0,   0.0, 1.0, 0.0, 0.0, 0.0,
+                                                 1.0,   0.5, 0.5, 0.5, -1.0};
     const int randomSeed(0);
     const bool randomizeSignal(false);
 
-    FakeMD faker(uniformParams, peakParams, randomSeed, randomizeSignal);
+    FakeMD faker(uniformParams, peakParams, ellipsoidParams, randomSeed,
+                 randomizeSignal);
     faker.fill(fakeData);
     // Now there are 11000 more points.
-    TS_ASSERT_EQUALS(fakeData->getNPoints(), 12000);
+    TS_ASSERT_EQUALS(fakeData->getNPoints(), 12500);
+  }
+
+  void test_ellipsoid_counts() {
+    using Mantid::DataObjects::FakeMD;
+    using Mantid::DataObjects::MDEventsTestHelper::makeMDEW;
+
+    // Destination workspace
+    auto fakeData = makeMDEW<3>(10, 0.0, 10.0, 0);
+
+    const std::vector<double> peakParams;
+    const std::vector<double> uniformParams;
+    const std::vector<double> ellipsoidParams = {
+        2000.0, 5.0, 5.0, 5.0, 1.0, 0.0, 0.0, 0.0, 1.0,
+        0.0,    0.0, 0.0, 1.0, 0.5, 0.5, 0.5, 1.0};
+    const int randomSeed(0);
+    const bool randomizeSignal(false);
+
+    FakeMD faker(uniformParams, peakParams, ellipsoidParams, randomSeed,
+                 randomizeSignal);
+    faker.fill(fakeData);
+
+    auto Npts = fakeData->getNPoints();
+    TS_ASSERT_EQUALS(Npts, ellipsoidParams[0]);
+    // avg of counts converges to 0.2175 for 3D multivariate gaussian
+    TS_ASSERT_DELTA(fakeData->getBox()->getSignal(),
+                    static_cast<double>(Npts) * 0.2175,
+                    static_cast<double>(Npts) * 0.0015);
   }
 
   void test_exec_randomizeSignal() {
@@ -73,10 +105,12 @@ public:
 
     const std::vector<double> peakParams = {100.0, 5.0, 5.0, 5.0, 1.0};
     const std::vector<double> uniformParams = {100.0};
+    const std::vector<double> ellipsoidParams;
     const int randomSeed(0);
     const bool randomizeSignal(true);
 
-    FakeMD faker(uniformParams, peakParams, randomSeed, randomizeSignal);
+    FakeMD faker(uniformParams, peakParams, ellipsoidParams, randomSeed,
+                 randomizeSignal);
     faker.fill(fakeData);
 
     // Now there are 200 more points.
@@ -104,10 +138,12 @@ public:
 
     const std::vector<double> peakParams;
     const std::vector<double> uniformParams = {-1000.0};
+    const std::vector<double> ellipsoidParams;
     const int randomSeed(0);
     const bool randomizeSignal(false);
 
-    FakeMD faker(uniformParams, peakParams, randomSeed, randomizeSignal);
+    FakeMD faker(uniformParams, peakParams, ellipsoidParams, randomSeed,
+                 randomizeSignal);
     faker.fill(fakeData);
 
     // Now there are 1000 more points.
@@ -137,10 +173,12 @@ public:
 
     const std::vector<double> peakParams;
     const std::vector<double> uniformParams = {-1000.0};
+    const std::vector<double> ellipsoidParams;
     const int randomSeed(0);
     const bool randomizeSignal(false);
 
-    FakeMD faker(uniformParams, peakParams, randomSeed, randomizeSignal);
+    FakeMD faker(uniformParams, peakParams, ellipsoidParams, randomSeed,
+                 randomizeSignal);
     faker.fill(fakeData);
 
     TS_ASSERT_EQUALS(1000, fakeData->getNEvents());

Framework/MDAlgorithms/CMakeLists.txt

@@ -189,6 +189,7 @@ set(
   inc/MantidMDAlgorithms/LoadSQW.h
   inc/MantidMDAlgorithms/LoadSQW2.h
   inc/MantidMDAlgorithms/LogarithmMD.h
+  inc/MantidMDAlgorithms/MDBoxMaskFunction.h
   inc/MantidMDAlgorithms/MDEventTreeBuilder.h
   inc/MantidMDAlgorithms/MDEventWSWrapper.h
   inc/MantidMDAlgorithms/MDNorm.h
@@ -305,6 +306,7 @@ set(TEST_FILES
     LoadSQW2Test.h
     LoadSQWTest.h
     LogarithmMDTest.h
+    MDBoxMaskFunctionTest.h
     MDEventWSWrapperTest.h
     MDNormDirectSCTest.h
     MDNormSCDTest.h

Framework/MDAlgorithms/inc/MantidMDAlgorithms/IntegratePeaksMD2.h

@@ -58,6 +58,21 @@ private:
   /// Input MDEventWorkspace
   Mantid::API::IMDEventWorkspace_sptr inWS;
 
+  // find the eigenvectors and eigenvalues that diagonalise the covariance
+  // matrix that defines an ellipsoid.
+  template <typename MDE, size_t nd>
+  void findEllipsoid(typename DataObjects::MDEventWorkspace<MDE, nd>::sptr ws,
+                     const Mantid::API::CoordTransform &getRadiusSq,
+                     const Mantid::Kernel::V3D &pos,
+                     const coord_t &radiusSquared, const bool &qAxisBool,
+                     const double &bgDensity,
+                     std::vector<Mantid::Kernel::V3D> &eigenvects,
+                     std::vector<double> &eigenvals);
+
+  // get matrix to transform from Qlab to plane perp to Q
+  void getPinv(const Mantid::Kernel::V3D &q,
+               Mantid::Kernel::Matrix<double> &Pinv);
+
   /// Calculate if this Q is on a detector
   void calculateE1(const Geometry::DetectorInfo &detectorInfo);
   double detectorQ(Mantid::Kernel::V3D QLabFrame, double r);

Framework/MDAlgorithms/inc/MantidMDAlgorithms/MDBoxMaskFunction.h

+// Mantid Repository : https://github.com/mantidproject/mantid
+//
+// Copyright © 2020 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 +
+//--------------------------------------------------------------------------------------------------
+// Includes
+//--------------------------------------------------------------------------------------------------
+#pragma once
+
+#include "MantidGeometry/MDGeometry/MDImplicitFunction.h"
+#include <MantidKernel/V3D.h>
+
+namespace Mantid::Geometry::MDAlgorithms {
+class MDBoxMaskFunction : public Mantid::Geometry::MDImplicitFunction {
+private:
+  Mantid::Kernel::V3D m_pos;
+  double m_radiusSquared;
+
+public:
+  // constructor
+  MDBoxMaskFunction(const Mantid::Kernel::V3D &pos,
+                    const double &radiusSquared) {
+    m_pos = pos;
+    m_radiusSquared = radiusSquared;
+  }
+  using MDImplicitFunction::isPointContained; // Avoids Intel compiler
+                                              // warning.
+  bool isPointContained(const coord_t *coords) override {
+    double sum = 0;
+    for (size_t i = 0; i < 3; i++) {