Checkpointing progress on vanadium peak strip. Refs #11289.

Code/Mantid/scripts/HFIRPowderReduction/HfirPDReductionControl.py

@@ -39,6 +39,10 @@
         from mantid.simpleapi import AnalysisDataService
         from mantid.kernel import ConfigService
 
+
+VanadiumPeakPositions = [0.5044,0.5191,0.5350,0.5526,0.5936,0.6178,0.6453,0.6768, 
+        0.7134,0.7566,0.8089,0.8737,0.9571,1.0701,1.2356,1.5133,2.1401]
+
 """ Powder data reduction class
 """
 class PDRManager:
@@ -223,7 +227,34 @@ def getMergedVector(self, mkey):
             raise NotImplementedError("No merged workspace for key = %s." % (str(mkey)))
 
         return (vecx, vecy)
+
 
+    def getVanadiumPeaksPos(self, exp, scan):
+        """ Convert vanadium peaks from d-spacing to 2theta 
+        Arguments
+         - exp
+         - scan
+    
+        Return :: list of peak positions in 2-theta (Degrees)
+        """
+        wsmanager = self.getWorkspace(exp, scan, raiseexception=True)
+        if wsmanager.datamdws is None:
+            self._logError("Unable to rebin the data for exp=%d, scan=%d because either data MD workspace and \
+                monitor MD workspace is not present."  % (exp, scan))
+            return False
+
+        wavelength = wsmanager.datamdws.getExperimentInfo(0).run().getProperty('wavelength').value()
+
+        vanpeakpos2theta = []
+        for peakpos in VanadiumPeakPositions:
+            # FIXME - Check equation
+            twotheta = math.asin(peakpos*0.25/(math.pi*wavelength))
+            vanpeakpos2theta.append(twotheta)
+
+        vanpeakpos2theta = sorted(vanpeakpos2theta)
+
+        return vanpeakpos2theta
+
 
     def getWkspToMerge(self):
         """ Get the individual workspaces that are used for merging in the last
@@ -520,6 +551,30 @@ def savePDFile(self, exp, scan, filetype, sfilename):
         return 
 
 
+    def stripVanadiumPeaks(self, exp, scan, binparams, vanpeakposlist):
+        """ Strip vanadium peaks 
+        """
+        # Get reduced workspace
+        wsmanager = self.getWorkspace(exp, scan, raiseexception=True)
+        wksp = wsmanager.reducedws
+        if wksp is None:
+            raise NotImplementedError("Unable to rebin the data for exp=%d, scan=%d because either data MD workspace and \
+                monitor MD workspace is not present."  % (exp, scan))
+
+        # Convert unit to Time-of-flight
+        xaxis_unit = wksp.getAxis(0).unit().ID()
+        if xaxis != 'Degrees': 
+            wksp = mantid.ConvertCWPDToSpectra(InputWorkspace=wksp, OutputWorkspace=wksp.name(),
+                    Params=binparams)
+
+        # Call 
+        wksp = StripPeaks(InputWorkspace=wksp, OutputWorksapce=wksp.name(),
+                PeakList=vanpeakposlist)
+
+        return 
+
+
+
 """ External Methods """
 def downloadFile(url, localfilepath):
     """
@@ -540,3 +595,5 @@ def downloadFile(url, localfilepath):
     ofile.close()
 
     return (True, "")
+
+

Code/Mantid/scripts/HFIRPowderReduction/HfirPDReductionGUI.py

@@ -117,8 +117,8 @@ def __init__(self, parent=None):
                 self.doStripVandiumPeaks)
         self.connect(self.ui.pushButton_saveVanRun, QtCore.SIGNAL('clicked()'),
                 self.doSaveVanRun)
-        self.connect(self.ui.pushButton_rebinD, QtCore.SIGNAL('clicked()'),
-                self.doRebinD)
+        self.connect(self.ui.pushButton_rebin2Theta, QtCore.SIGNAL('clicked()'),
+                self.doRebin2Theta)
 
         # tab 'Multiple Scans'
         self.connect(self.ui.pushButton_mergeScans, QtCore.SIGNAL('clicked()'),
@@ -169,17 +169,17 @@ def __init__(self, parent=None):
         validator7.setBottom(0)
         self.ui.lineEdit_detID.setValidator(validator7)
 
-        validator8 = QtGui.QDoubleValidator(self.ui.lineEdit_minD)
+        validator8 = QtGui.QDoubleValidator(self.ui.lineEdit_min2Theta)
         validator8.setBottom(0.)
-        self.ui.lineEdit_minD.setValidator(validator8)
+        self.ui.lineEdit_min2Theta.setValidator(validator8)
 
-        validator9 = QtGui.QDoubleValidator(self.ui.lineEdit_maxD)
+        validator9 = QtGui.QDoubleValidator(self.ui.lineEdit_max2Theta)
         validator9.setBottom(0.)
-        self.ui.lineEdit_maxD.setValidator(validator9)
+        self.ui.lineEdit_max2Theta.setValidator(validator9)
 
-        validator10 = QtGui.QDoubleValidator(self.ui.lineEdit_binsizeD)
+        validator10 = QtGui.QDoubleValidator(self.ui.lineEdit_binsize2Theta)
         validator10.setBottom(0.)
-        self.ui.lineEdit_binsizeD.setValidator(validator10)
+        self.ui.lineEdit_binsize2Theta.setValidator(validator10)
 
         validator11 = QtGui.QIntValidator(self.ui.lineEdit_scanStart)
         validator11.setBottom(1)
@@ -771,36 +771,45 @@ def doPlotPrevPtRaw(self):
 
 
 
-    def doRebinD(self):
-        """ Rebin MDEventWorkspaces in d-Spacing. for pushButton_rebinD
+    def doRebin2Theta(self):
+        """ Rebin MDEventWorkspaces in 2-theta. for pushButton_rebinD
         in vanadium peak strip tab
+
+
+        Suggested workflow
+        1. Rebin data 
+        2. Calculate vanadium peaks in 2theta
+        3. 
         """ 
-        # exp number an scan number
+        # TODO - Need to heavy test!
+        # Get exp number an scan number
         try: 
             expno, scanno = self._uiGetExpScanNumber()
         except Exception as e:
             self._logError("Error to get Exp and Scan due to %s." % (str(e)))
             return False
 
-        # wave length
-        wavelength = float(self.ui.lineEdit_wavelength.text())
-
-        # get new binning parameters
-        unit = 'dSpacing' 
+        # Get new binning parameters
+        unit = 'Degrees'
         try: 
-            xmin, binsize, xmax = self._uiGetBinningParams(xmin_w=self.ui.lineEdit_minD, 
-                    binsize_w=self.ui.lineEdit_binsizeD, 
-                    xmax_w=self.ui.lineEdit_maxD) 
+            xmin, binsize, xmax = self._uiGetBinningParams(xmin_w=self.ui.lineEdit_min2Theta, 
+                    binsize_w=self.ui.lineEdit_binsize2Theta, 
+                    xmax_w=self.ui.lineEdit_max2Theta) 
         except Exception as e: 
             self._logError(str(e)) 
             return False
 
         # Reduce data 
+        wavelength = float(self.ui.lineEdit_wavelength.text())
         execstatus = self._myControl.rebin(expno, scanno, unit, wavelength, \
                 xmin, binsize, xmax)
         print "[DB] reduction status = %s, Binning = %s, %s, %s" % (str(execstatus),
                 str(xmin), str(binsize), str(xmax))
 
+        # Get wave length and get list of vanadium peaks in 2theta
+        wavelength = float(self.ui.lineEdit_wavelength.text())
+        vanpeakposlist = self._myControl.getVanadiumPeakPos(wavelength=wavelength)
+
         # Plot data
         clearcanvas = True
         xlabel = self._getXLabelFromUnit(unit)
@@ -809,6 +818,7 @@ def doRebinD(self):
         self._plotReducedData(expno, scanno, canvas, \
                 xlabel, label="Exp %d Scan %d Bin = %.5f" % (expno, scanno, binsize), \
                 clearcanvas=clearcanvas)
+        self._plotVanadiumPeaks(canvas, canvas)
 
         return True
 
@@ -850,14 +860,25 @@ def doSaveVanRun(self):
     def doStripVandiumPeaks(self):
         """ Strip vanadium peaks
         """
-        inputws = self._myReducedPDWs
-
-        api.StripVanadiumPeaks(inputws, BackgroundType="Linear",
-                WorkspaceIndex=0)
+        # Get exp number an scan number
+        try: 
+            expno, scanno = self._uiGetExpScanNumber()
+        except Exception as e:
+            self._logError("Error to get Exp and Scan due to %s." % (str(e)))
+            return False
+
+        self._myControl.stripVanadiumPeaks(expno, scanno, peaklist)
 
         self._plotVanadiumRun(xlabel, 0, True)
 
+        clearcanvas = True
+        xlabel = self._getXLabelFromUnit(unit)
+        print "[DB] Unit %s has label %s." % (unit, xlabel)
+        canvas = self.ui.graphicsView_vanPeaks
 
+        self._plotReducedData(expno, scanno, canvas, \
+                xlabel, label="Exp %d Scan %d Bin = %.5f" % (expno, scanno, binsize), \
+                clearcanvas=clearcanvas)
 
         raise NotImplementedError("ASAP")
 
@@ -1250,7 +1271,18 @@ def _plotReducedData(self, exp, scan, canvas, xlabel, label=None, clearcanvas=Tr
         return
 
 
-
+    def _plotPeakIndicators(self, canvas, peakpositions):
+        """ On canvas indicate peaks with vertical lines
+        """
+        rangey = canvas.getYRange()
+
+        for pos in peakpositions:
+            vecx = numpy.array([pos, pos])
+            vecy = numpy.array([rangey[0], rangey[1]])
+            canvas.addPlot(vecx, vecy, clear=False)
+
+        return
+
     def _uiCheckBinningParameters(self, curxmin=None, curxmax=None, curbinsize=None, curunit=None, targetunit=None):
         """ check the binning parameters including xmin, xmax, bin size and target unit
         

Code/Mantid/scripts/HFIRPowderReduction/Ui_MainWindow.py

@@ -2,8 +2,8 @@
 
 # Form implementation generated from reading ui file 'Ui_MainWindow.ui'
 #
-# Created: Fri Apr 10 17:21:29 2015
-#      by: PyQt4 UI code generator 4.11.2
+# Created: Thu Apr 16 23:22:05 2015
+#      by: PyQt4 UI code generator 4.10.4
 #
 # WARNING! All changes made in this file will be lost!
 
@@ -575,39 +575,39 @@ def setupUi(self, MainWindow):
         self.line.setFrameShadow(QtGui.QFrame.Sunken)
         self.line.setObjectName(_fromUtf8("line"))
         self.verticalLayout_6.addWidget(self.line)
-        self.lineEdit_minD = QtGui.QLineEdit(self.tab_4)
+        self.lineEdit_min2Theta = QtGui.QLineEdit(self.tab_4)
         sizePolicy = QtGui.QSizePolicy(QtGui.QSizePolicy.Preferred, QtGui.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.lineEdit_minD.sizePolicy().hasHeightForWidth())
-        self.lineEdit_minD.setSizePolicy(sizePolicy)
-        self.lineEdit_minD.setObjectName(_fromUtf8("lineEdit_minD"))
-        self.verticalLayout_6.addWidget(self.lineEdit_minD)
+        sizePolicy.setHeightForWidth(self.lineEdit_min2Theta.sizePolicy().hasHeightForWidth())
+        self.lineEdit_min2Theta.setSizePolicy(sizePolicy)
+        self.lineEdit_min2Theta.setObjectName(_fromUtf8("lineEdit_min2Theta"))
+        self.verticalLayout_6.addWidget(self.lineEdit_min2Theta)
         self.label_4 = QtGui.QLabel(self.tab_4)
         self.label_4.setObjectName(_fromUtf8("label_4"))
         self.verticalLayout_6.addWidget(self.label_4)
-        self.lineEdit_maxD = QtGui.QLineEdit(self.tab_4)
+        self.lineEdit_max2Theta = QtGui.QLineEdit(self.tab_4)
         sizePolicy = QtGui.QSizePolicy(QtGui.QSizePolicy.Preferred, QtGui.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.lineEdit_maxD.sizePolicy().hasHeightForWidth())
-        self.lineEdit_maxD.setSizePolicy(sizePolicy)
-        self.lineEdit_maxD.setObjectName(_fromUtf8("lineEdit_maxD"))
-        self.verticalLayout_6.addWidget(self.lineEdit_maxD)
+        sizePolicy.setHeightForWidth(self.lineEdit_max2Theta.sizePolicy().hasHeightForWidth())
+        self.lineEdit_max2Theta.setSizePolicy(sizePolicy)
+        self.lineEdit_max2Theta.setObjectName(_fromUtf8("lineEdit_max2Theta"))
+        self.verticalLayout_6.addWidget(self.lineEdit_max2Theta)
         self.label_5 = QtGui.QLabel(self.tab_4)
         self.label_5.setObjectName(_fromUtf8("label_5"))
         self.verticalLayout_6.addWidget(self.label_5)
-        self.lineEdit_binsizeD = QtGui.QLineEdit(self.tab_4)
+        self.lineEdit_binsize2Theta = QtGui.QLineEdit(self.tab_4)
         sizePolicy = QtGui.QSizePolicy(QtGui.QSizePolicy.Preferred, QtGui.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.lineEdit_binsizeD.sizePolicy().hasHeightForWidth())
-        self.lineEdit_binsizeD.setSizePolicy(sizePolicy)
-        self.lineEdit_binsizeD.setObjectName(_fromUtf8("lineEdit_binsizeD"))
-        self.verticalLayout_6.addWidget(self.lineEdit_binsizeD)
-        self.pushButton_rebinD = QtGui.QPushButton(self.tab_4)
-        self.pushButton_rebinD.setObjectName(_fromUtf8("pushButton_rebinD"))
-        self.verticalLayout_6.addWidget(self.pushButton_rebinD)
+        sizePolicy.setHeightForWidth(self.lineEdit_binsize2Theta.sizePolicy().hasHeightForWidth())
+        self.lineEdit_binsize2Theta.setSizePolicy(sizePolicy)
+        self.lineEdit_binsize2Theta.setObjectName(_fromUtf8("lineEdit_binsize2Theta"))
+        self.verticalLayout_6.addWidget(self.lineEdit_binsize2Theta)
+        self.pushButton_rebin2Theta = QtGui.QPushButton(self.tab_4)
+        self.pushButton_rebin2Theta.setObjectName(_fromUtf8("pushButton_rebin2Theta"))
+        self.verticalLayout_6.addWidget(self.pushButton_rebin2Theta)
         spacerItem23 = QtGui.QSpacerItem(20, 40, QtGui.QSizePolicy.Minimum, QtGui.QSizePolicy.Preferred)
         self.verticalLayout_6.addItem(spacerItem23)
         self.pushButton_stripVanPeaks = QtGui.QPushButton(self.tab_4)
@@ -761,7 +761,7 @@ def setupUi(self, MainWindow):
         self.gridLayout.addLayout(self.verticalLayout, 0, 0, 1, 1)
         MainWindow.setCentralWidget(self.centralwidget)
         self.menubar = QtGui.QMenuBar(MainWindow)
-        self.menubar.setGeometry(QtCore.QRect(0, 0, 1115, 25))
+        self.menubar.setGeometry(QtCore.QRect(0, 0, 1115, 22))
         self.menubar.setObjectName(_fromUtf8("menubar"))
         self.menuFile = QtGui.QMenu(self.menubar)
         self.menuFile.setObjectName(_fromUtf8("menuFile"))
@@ -802,7 +802,7 @@ def setupUi(self, MainWindow):
         self.menubar.addAction(self.menuHelp.menuAction())
 
         self.retranslateUi(MainWindow)
-        self.tabWidget.setCurrentIndex(1)
+        self.tabWidget.setCurrentIndex(4)
         QtCore.QMetaObject.connectSlotsByName(MainWindow)
 
     def retranslateUi(self, MainWindow):
@@ -872,10 +872,10 @@ def retranslateUi(self, MainWindow):
         self.tabWidget.setTabText(self.tabWidget.indexOf(self.tab_merge), _translate("MainWindow", "Multiple Scans", None))
         self.label_2.setText(_translate("MainWindow", "Vanadium Peak List", None))
         self.pushButton_resetVanPeakList.setText(_translate("MainWindow", "Reset Vanadium Peaks List", None))
-        self.label_3.setText(_translate("MainWindow", "Minimum d-Spacing", None))
-        self.label_4.setText(_translate("MainWindow", "Maximum d-Spacing", None))
-        self.label_5.setText(_translate("MainWindow", "Bin size in d-Spacing", None))
-        self.pushButton_rebinD.setText(_translate("MainWindow", "Rebin", None))
+        self.label_3.setText(_translate("MainWindow", "Minimum 2Theta (Degrees)", None))
+        self.label_4.setText(_translate("MainWindow", "Maximum 2Theta (Degrees)", None))
+        self.label_5.setText(_translate("MainWindow", "Bin size in 2Theta", None))
+        self.pushButton_rebin2Theta.setText(_translate("MainWindow", "Plot", None))
         self.pushButton_stripVanPeaks.setText(_translate("MainWindow", "Strip Vanadium Peaks", None))
         self.pushButton_saveVanRun.setText(_translate("MainWindow", "Save", None))
         self.tabWidget.setTabText(self.tabWidget.indexOf(self.tab_4), _translate("MainWindow", "Vanadium", None))