Refs #11282. Fixed some issue on bin boundary.

Code/Mantid/Framework/MDAlgorithms/src/ConvertCWPDMDToSpectra.cpp

@@ -224,11 +224,16 @@ API::MatrixWorkspace_sptr ConvertCWPDMDToSpectra::reducePowderData(
 
   // Create bins in 2theta (degree)
   size_t sizex, sizey;
-  sizex = static_cast<size_t>((upperboundary - lowerboundary) / binsize + 0.5);
+  sizex = static_cast<size_t>((upperboundary - lowerboundary) / binsize + 1);
+  if (lowerboundary + static_cast<double>(sizex)*binsize < upperboundary)
+    ++ lowerboundary;
+
   sizey = sizex - 1;
-  g_log.debug() << "Number of events = " << numevents
-                << "bin size = " << binsize << ", SizeX = " << sizex << ", "
-                << ", SizeY = " << sizey << "\n";
+  g_log.notice() << "[DB] Number of events = " << numevents
+                 << ", bin size = " << binsize << ", SizeX = " << sizex << ", "
+                 << ", SizeY = " << sizey << ", Delta = " << upperboundary - lowerboundary
+                 << ", Bin size = " << binsize << ", sizex_d = "
+                 << (upperboundary - lowerboundary) / binsize + 2 << "\n";
   std::vector<double> vecx(sizex), vecy(sizex - 1, 0), vecm(sizex - 1, 0),
       vece(sizex - 1, 0);
 
@@ -330,15 +335,15 @@ void ConvertCWPDMDToSpectra::findXBoundary(
 
     // Get run number
     int runnumber = dataws->getExperimentInfo(irun)->getRunNumber();
-    g_log.notice() << "Run " << runnumber << ": ";
+    g_log.debug() << "Run " << runnumber << ": ";
     std::map<int, double>::const_iterator miter =
         map_runwavelength.find(runnumber);
     double wavelength = -1;
     if (miter != map_runwavelength.end()) {
       wavelength = miter->second;
-      g_log.notice() << " wavelength = " << wavelength << "\n";
+      g_log.debug() << " wavelength = " << wavelength << "\n";
     } else {
-      g_log.notice() << " no matched wavelength."
+      g_log.debug() << " no matched wavelength."
                      << "\n";
     }
 
@@ -362,8 +367,8 @@ void ConvertCWPDMDToSpectra::findXBoundary(
         dataws->getExperimentInfo(irun)->getInstrument()->getDetectors(
             vec_detid);
     size_t numdets = vec_det.size();
-    g_log.notice() << "[DB] Run = " << runnumber
-                   << ": Number of detectors = " << numdets << "\n";
+    g_log.debug() << "Run = " << runnumber
+                  << ": Number of detectors = " << numdets << "\n";
 
     // Scan all the detectors to get Xmin and Xmax
     for (size_t idet = 0; idet < numdets; ++idet) {
@@ -396,15 +401,23 @@ void ConvertCWPDMDToSpectra::findXBoundary(
           throw std::runtime_error("Unrecognized unit.");
       }
 
+      if (runnumber == 1 && (idet == 1 || idet == 0))
+      {
+        g_log.notice() << "[DB] run = " << runnumber << ", ID = " << idet
+                       << ", Pos = " << detpos.X() << ", " << detpos.Y() << ", "
+                       << detpos.Z() << ", d = " << outx << "\n";
+      }
+
       // Compare with xmin and xmax
       if (outx < xmin)
         xmin = outx;
-      else if (outx > xmax)
+      if (outx > xmax)
         xmax = outx;
     }
   }
 
-  g_log.notice() << "[DB] Auto boundary: [" << xmin << ", " << xmax << "]"
+
+  g_log.debug() << "Find boundary for unit " << targetunit << ": [" << xmin << ", " << xmax << "]"
                  << "\n";
 }
 
@@ -497,27 +510,82 @@ void ConvertCWPDMDToSpectra::binMD(API::IMDEventWorkspace_const_sptr mdws,
       }
 
       // get signal and assign signal to bin
-      double signal = mditer->getInnerSignal(iev);
-      std::vector<double>::const_iterator vfiter =
-          std::lower_bound(vecx.begin(), vecx.end(), outx);
-      int xindex = static_cast<int>(vfiter - vecx.begin());
+      int xindex;
+      const double SMALL = 1.0E-5;
+      if (outx+SMALL < vecx.front())
+      {
+        // Significantly out of left boundary
+        xindex = -1;
+      }
+      else if (fabs(outx - vecx.front()) < SMALL)
+      {
+        // Almost on the left boundary
+        xindex = 0;
+      }
+      else if (outx-SMALL > vecx.back())
+      {
+        // Significantly out of right boundary
+        xindex = static_cast<int>(vecx.size());
+      }
+      else if (fabs(outx-vecx.back()) < SMALL)
+      {
+        // Right on the right boundary
+        xindex = static_cast<int>(vecy.size())-1;
+      }
+      else
+      {
+        // Other situation
+        std::vector<double>::const_iterator vfiter =
+            std::lower_bound(vecx.begin(), vecx.end(), outx);
+        xindex = static_cast<int>(vfiter - vecx.begin());
+        if ( (xindex < static_cast<int>(vecx.size())) && (outx + 1.0E-5 < vecx[xindex]) )
+        {
+          // assume the bin's boundaries are of [...) and consider numerical error
+          xindex -= 1;
+        }
+        else
+        {
+          g_log.notice() << "[DB] .. almost same.  Event X = " << outx << ", Boundary = " << vecx[xindex] << "\n";
+        }
+        if (xindex < 0 || xindex >= static_cast<int>(vecy.size()))
+        {
+          g_log.notice() << "[DB] ... weird......  Event X = " << outx << ", Boundary = " << vecx[xindex] << "\n";
+        }
+      }
+
+      // add signal
       if (xindex < 0)
-        g_log.warning("xindex < 0");
-      if (xindex >= static_cast<int>(vecy.size()) - 1) {
-        // If the Xmax is set too narrow, then
-        g_log.information() << "Event is out of user-specified range "
-                            << "xindex = " << xindex << ", " << unitbit << " = "
-                            << outx << " out of [" << vecx.front() << ", "
-                            << vecx.back() << "]. dep pos = " << detpos.X()
-                            << ", " << detpos.Y() << ", " << detpos.Z()
-                            << "; sample pos = " << samplepos.X() << ", "
-                            << samplepos.Y() << ", " << samplepos.Z() << "\n";
+      {
+        // Out of left boundary
+        int32_t detid = mditer->getInnerDetectorID(iev);
+        uint16_t runid = mditer->getInnerRunIndex(iev);
+        g_log.debug() << "Event is out of user-specified range by " << (outx-vecx.front())
+                       << ", xindex = " << xindex << ", " << unitbit << " = "
+                       << outx << " out of left boundeary [" << vecx.front() << ", "
+                       << vecx.back() << "]. dep pos = " << detpos.X()
+                       << ", " << detpos.Y() << ", " << detpos.Z()
+                       << ", Run = " << runid << ", DetectorID = " << detid << "\n";
         continue;
       }
-
-      if (xindex > 0 && outx < *vfiter)
-        xindex -= 1;
-      vecy[xindex] += signal;
+      else if (xindex >= static_cast<int>(vecy.size())) {
+        // Out of right boundary
+        int32_t detid = mditer->getInnerDetectorID(iev);
+        uint16_t runid = mditer->getInnerRunIndex(iev);
+        g_log.debug() << "Event is out of user-specified range "
+                      << "xindex = " << xindex << ", " << unitbit << " = "
+                      << outx << " out of [" << vecx.front() << ", "
+                      << vecx.back() << "]. dep pos = " << detpos.X()
+                      << ", " << detpos.Y() << ", " << detpos.Z()
+                      << "; sample pos = " << samplepos.X() << ", "
+                       << samplepos.Y() << ", " << samplepos.Z()
+                       << ", Run = " << runid << ", DetectorID = " << detid << "\n";
+        continue;
+      }
+      else
+      {
+        double signal = mditer->getInnerSignal(iev);
+        vecy[xindex] += signal;
+      }
     }
 
     // Advance to next cell

Code/Mantid/Framework/MDAlgorithms/test/ConvertCWPDMDToSpectraTest.h

@@ -73,7 +73,7 @@ public:
     const Mantid::MantidVec &vecE = outws->readE(0);
 
     TS_ASSERT_DELTA(vecX.front(), 0.0, 0.0001);
-    TS_ASSERT_DELTA(vecX.back(), 120.0 - 0.1, 0.0001);
+    TS_ASSERT_DELTA(vecX.back(), 120.0, 0.0001);
 
     double y1101 = vecY[1101];
     double e1101 = vecE[1101];
@@ -135,7 +135,7 @@ public:
 
     const Mantid::MantidVec &vecX = outws->readX(0);
     TS_ASSERT_DELTA(vecX.front(), 0.5, 0.0001);
-    TS_ASSERT_DELTA(vecX.back(), 4.99, 0.0001);
+    TS_ASSERT_DELTA(vecX.back(), 5.00, 0.0001);
 
     // Check statistics
 
@@ -147,7 +147,7 @@ public:
   /** Unit test to reduce/bin the HB2A data with more options
    * @brief test_ReduceHB2AData
    */
-  void Ttest_ReduceHB2ADataAutoBinBoundary() {
+  void test_ReduceHB2ADataAutoBinBoundary() {
     // Init
     ConvertCWPDMDToSpectra alg;
     alg.initialize();
@@ -179,8 +179,8 @@ public:
     TS_ASSERT_EQUALS(unit, "dSpacing");
 
     const Mantid::MantidVec &vecX = outws->readX(0);
-    TS_ASSERT_DELTA(vecX.front(), 0.5, 0.0001);
-    TS_ASSERT_DELTA(vecX.back(), 4.99, 0.0001);
+    TS_ASSERT_DELTA(vecX.front(), 1.3416, 0.0001);
+    TS_ASSERT_DELTA(vecX.back(), 23.0216, 0.001);
 
     // Check statistics