Tidying up

.gitignore

+
+__pycache__/
+
+gepard\.cfg
+
+analysis/database_config\.txt
+
+*.so

analysis/analysisplots.py

@@ -41,7 +41,6 @@ class ParticleIndicator(QtWidgets.QPushButton):
         
         qp = QtGui.QPainter()
         qp.begin(self)
-        #qp.fillRect(self.rect(), QtCore.Qt.white)
         qp.setBrush(QtCore.Qt.white)
         qp.drawRoundedRect(0, 0, width, height, 5. ,5.)
         qp.setPen(self.color)
@@ -116,7 +115,6 @@ class SpectraPlot(QtWidgets.QGroupBox):
         layout = QtWidgets.QHBoxLayout()
         self.canvas = FigureCanvas(Figure())
         self.spec_axis = self.canvas.figure.subplots()
-        self.spec_axis.axis("off")
         self.reference_ax = self.spec_axis.twinx()
         self.canvas.figure.subplots_adjust(left=0.1, top=0.93, bottom=0.15, right=0.9)
         specNavigation = NavigationToolbar(self.canvas, self)
@@ -127,21 +125,21 @@ class SpectraPlot(QtWidgets.QGroupBox):
         layout.addWidget(self.canvas)
         self.setLayout(layout)
         
-    def loadSpectraAndInitializeSpecPlot(self):  #formerly updateData(self)....
-        self.spectra = self.dataset.particleContainer.spectra
-        assert self.spectra is not None
+    def loadSpectraAndInitializeSpecPlot(self):
+        self.spectra = self.dataset.particleContainer.getSpectraFromDisk()
         self.canvas.draw()
         
-    def updateParticleSpectrum(self, specIndex, particleSize, hqi):
+    def updateParticleSpectrum(self, specIndex, assignment, particleSize, hqi):
+        #draw Sample Spectrum
+        self.spec_axis.axis("on")
+        self.spec_axis.clear()
+        self.spec_axis.tick_params(axis='both', which='both', labelsize=15)
+        self.spec_axis.set_xlabel('Wavenumber (cm-1)', fontsize = 15)
+        self.spec_axis.set_ylabel('Counts', fontsize = 15)
+        
         if self.spectra is not None:
-            #draw Sample Spectrum
-            self.spec_axis.axis("on")
-            self.spec_axis.clear()
             self.spec_axis.plot(self.spectra[:, 0], self.spectra[:, specIndex+1])
-            self.spec_axis.tick_params(axis='both', which='both', labelsize=15)
-            self.spec_axis.set_xlabel('Wavenumber (cm-1)', fontsize = 15)
-            self.spec_axis.set_ylabel('Counts', fontsize = 15)
-            self.spec_axis.set_title('ScanPoint Number {}, Size = {} µm, HQI = {}'.format(specIndex+1, particleSize, hqi))
+            self.spec_axis.set_title('{}, ScanPoint Number {}, Size = {} µm, HQI = {}'.format(assignment, specIndex+1, particleSize, hqi))
             self.spec_axis.set_xbound(100, (3400 if self.spectra[-1, 0] > 3400 else self.spectra[-1, 0]))
             wavenumber_diff = list(self.spectra[:, 0]-100)
             y_start = wavenumber_diff.index(min(wavenumber_diff))
@@ -159,10 +157,6 @@ class SpectraPlot(QtWidgets.QGroupBox):
         self.reference_axis.set_ylabel('Ref. Intensity', fontsize = 15, color = 'r')
         self.reference_axis.tick_params('y', colors = 'r')
         self.reference_axis.set_xbound(100, (3400 if self.spectra[-1, 0] > 3400 else self.spectra[-1, 0]))
-#        wavenumber_diff = list(ref[:, 0]-100)
-#        y_start = wavenumber_diff.index(min(wavenumber_diff))
-#        y_min = min(ref[y_start:, specIndex+1])
-#        y_max = max(ref[y_start:, specIndex+1])
         
         self.canvas.draw()
 

analysis/analysisview.py

@@ -29,7 +29,7 @@ from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas
 from matplotlib.figure import Figure
 from matplotlib.backends.backend_qt5agg import NavigationToolbar2QT as NavigationToolbar
 
-from .analysiswidgets import ExpExcelDialog
+from .excelexport import ExpExcelDialog
 from .analysisplots import TypeHistogramView, SpectraPlot
 from .loadresults import LoadTrueMatchResults
 from .database import DataBaseWindow
@@ -45,7 +45,7 @@ except:
 class ParticleAnalysis(QtWidgets.QMainWindow):
     def __init__(self, dataset, viewparent=None):
         super(ParticleAnalysis, self).__init__(viewparent)
-        self.setGeometry(100, 100, 1680, 1050)
+        self.resize(1680, 1050)
         self.setWindowTitle('Results of polymer analysis')
         self.layout = QtWidgets.QHBoxLayout()
         self.widget = QtWidgets.QWidget()
@@ -56,7 +56,6 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         self.dataset = dataset
         self.particleContainer = dataset.particleContainer
         
-#        self.additivePlot = None
         self.importWindow = None
         
         self.polymerCheckBoxes = []
@@ -64,10 +63,8 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         
         self.currentParticleIndex = 0
         self.currentSpectrumIndex = 0
-#        self.lastSpectrumInFocus = None
         
         self.typeHistogramPlot = TypeHistogramView(self)
-#        self.typeHistogramPlot.indexClicked.connect(self.getAdditivePlot)
         self.sizeHistogramCanvas = FigureCanvas(Figure())
        
         sizeHistGroup = QtWidgets.QGroupBox()
@@ -171,16 +168,8 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         self.hqiSpinBox.valueChanged.connect(self.applyHQIThresholdToResults)
         optionsLayout.addRow(QtWidgets.QLabel('minimum HQI:'), self.hqiSpinBox)
         
-#        self.compHqiSpinBox = QtWidgets.QDoubleSpinBox()
-#        self.compHqiSpinBox.setValue(30.0)
-#        self.compHqiSpinBox.setDecimals(1)
-#        self.compHqiSpinBox.setMinimum(0)
-#        self.compHqiSpinBox.setDisabled(True)
-#        optionsLayout.addRow(QtWidgets.QLabel('min component HQI'), self.compHqiSpinBox)
-        
         self.optionsGroup.setLayout(optionsLayout)
         self.optionsGroup.setMinimumWidth(175)
-#        self.optionsGroup.setDisabled(True)
         
         self.resultScrollarea = QtWidgets.QScrollArea(self)
         self.resultScrollarea.setFixedWidth(250)
@@ -210,16 +199,13 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         self.layout.addLayout(viewLayout)
         
         minHQI = self.dataset.resultParams['minHQI']
-#        compHQI = self.dataset.resultParams['compHQI']
         if minHQI is not None:
             self.hqiSpinBox.setValue(minHQI)
-#            self.compHqiSpinBox.setValue(compHQI)
          
         self.createActions()
         self.createMenus()
         self.applyHQIThresholdToResults()
         self.createHistogramData()
-        self.particleContainer.loadSpectra()
         self.initializeSpecPlot()
         self.setTypeSelector()
         self.updateHistogramsAndContours()
@@ -228,8 +214,8 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         self.loadTrueMatchAct = QtWidgets.QAction("Load &TrueMatch Results", self)
         self.loadTrueMatchAct.triggered.connect(self.importTrueMatchResults)
         
-        self.loadTextFileAct = QtWidgets.QAction("Load &ordered Text File", self)
-        self.loadTextFileAct.setDisabled(True)
+        self.loadSpectraAct = QtWidgets.QAction("Load &Spectra", self)
+        self.loadSpectraAct.triggered.connect(self.initializeSpecPlot)
         
         self.noOverlayAct = QtWidgets.QAction("&No Overlay", self)
         self.selOverlayAct = QtWidgets.QAction("&Selected Overlay", self)
@@ -250,7 +236,7 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         
         self.seedAct = QtWidgets.QAction("&Set Color Seed", self)
         self.seedAct.triggered.connect(self.updateColorSeed)
-
+        
         self.removeTinyParticlesAct = QtWidgets.QAction("&Remove not unknown Particles < 1 µm")
         self.removeTinyParticlesAct.triggered.connect(self.removeTinyParticles)
 
@@ -266,8 +252,8 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         self.expSQLAct.triggered.connect(self.exportToSQL)
     
     def createMenus(self):
-        self.importMenu = QtWidgets.QMenu("&Import Results")
-        self.importMenu.addActions([self.loadTrueMatchAct, self.loadTextFileAct])
+        self.importMenu = QtWidgets.QMenu("&Import Spectra and Results")
+        self.importMenu.addActions([self.loadSpectraAct, self.loadTrueMatchAct])
         
         self.dispMenu = QtWidgets.QMenu("&Display", self)
         self.overlayActGroup = QtWidgets.QActionGroup(self.dispMenu)
@@ -294,7 +280,11 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         self.menuBar().addMenu(self.dispMenu)
         self.menuBar().addMenu(self.toolMenu)
         self.menuBar().addMenu(self.exportMenu)
-        
+    
+    def keyPressEvent(self, event):
+        if event.key() in [QtCore.Qt.Key_Return, QtCore.Qt.Key_Enter]:
+            self.jumpToIndicatedSpectrum()
+    
     def launchDBManager(self):
         if self.dbWin.isHidden():
             self.dbWin.show()
@@ -313,16 +303,7 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
     def importTrueMatchResults(self):
         self.importWindow = LoadTrueMatchResults(self.particleContainer, self)
         self.importWindow.exec()
-    
-#    @QtCore.pyqtSlot(int)
-#    def getAdditivePlot(self, clickedindex):
-#        polymer = self.datastats.typehistogram[clickedindex][0]        #get the polymer name, that was clicked on
-#      
-#        if self.datastats.sorted_additives is not None and \
-#           len(self.datastats.sorted_additives[clickedindex]) > 0:            
-#            self.additivePlot = AdditiveViewer(polymer, self.datastats.sorted_additives[clickedindex])
-#            self.additivePlot.show()
-    
+        
     @QtCore.pyqtSlot()
     def applyHQIThresholdToResults(self):
         hqi = self.hqiSpinBox.value()
@@ -409,14 +390,6 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         numParticles = self.particleContainer.getNumberOfParticles()
         self.specNumberSelector.setMaximum(numParticles)
         
-#        if self.lastSpectrumInFocus is not None:
-#            self.currentSpectrumIndex = self.lastSpectrumInFocus
-#            self.displayNewPolymerType(resetCurrentIndex=False)
-#            print('displaying new type without resetting index')
-#        else:
-#            print('displaying new type with resetting index')
-#            self.displayNewPolymerType()
-        
     def initializeSpecPlot(self):
         self.specPlot.loadSpectraAndInitializeSpecPlot()
         self.updateSpecPlot()
@@ -475,8 +448,8 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
     def updateSpecPlot(self):
         particleSize = np.round(self.particleContainer.getSizeOfParticleByIndex(self.currentParticleIndex))
         hqi = self.particleContainer.getHQIOfSpectrumIndex(self.currentSpectrumIndex)
-        self.specPlot.updateParticleSpectrum(self.currentSpectrumIndex, particleSize, hqi)
-#        self.lastSpectrumInFocus = self.currentSpectrumIndex
+        assignment = self.particleContainer.getParticleAssignmentByIndex(self.currentParticleIndex)
+        self.specPlot.updateParticleSpectrum(self.currentSpectrumIndex, assignment, particleSize, hqi)
             
         if self.refSelector.isEnabled() and self.refSelector.currentText() != '':
             refID = self.dbWin.activeDatabase.spectraNames.index(self.refSelector.currentText())
@@ -540,14 +513,13 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         self.updateSpecPlot()
         self.jumpToIndicatedSpectrum()
     
-    def setWidgetsToNewParticleIndex(self, particleIndex):   #TODO: Probably refactor. Its basically a combination of the above methods... Just a bit different to avoid directly jumping to the particle in sampleview
+    def setWidgetsToNewParticleIndex(self, particleIndex):
         try:
             self.particleSelector.valueChanged.disconnect()
             self.spectrumSelector.valueChanged.disconnect()
             self.typeSelectorCombo.currentIndexChanged.disconnect()
         except TypeError:
-            pass #signals were not connected...
-        
+            pass #signals were not connected, nothing to disconnect...
         
         assignment = self.particleContainer.getParticleAssignmentByIndex(particleIndex)
         self.typeSelectorCombo.setCurrentText(assignment)
@@ -573,16 +545,13 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
         self.spectrumSelector.valueChanged.connect(self.setSpecSelector)
         self.particleSelector.valueChanged.connect(self.setParticleSelector)
         
-    def jumpToIndicatedSpectrum(self):   #TODO: This should be transferred to sampleview...
+    def jumpToIndicatedSpectrum(self):
         self.currentSpectrumIndex = self.specNumberSelector.value()-1
         self.currentParticleIndex = self.particleContainer.getParticleIndexContainingSpecIndex(self.currentSpectrumIndex)
-        self.centerOnSpecIndex(self.currentSpectrumIndex)
+        self.viewparent.centerOnRamanIndex(self.currentSpectrumIndex)
         self.viewparent.highLightContour(self.currentParticleIndex)
         self.updateSpecPlot()
     
-    def centerOnSpecIndex(self, index):
-        self.viewparent.centerOnRamanIndex(index)
-    
     def darkenBackground(self):
         self.viewparent.darkenPixmap = self.darkenAct.isChecked()
         
@@ -639,7 +608,7 @@ class ParticleAnalysis(QtWidgets.QMainWindow):
             scanIndicator.update()
     
     def exportToExcel(self):
-        expWin = ExpExcelDialog(self.dataset, self.particleContainer)
+        expWin = ExpExcelDialog(self.dataset)
         expWin.exec()
             
     def exportToSQL(self):

analysis/analysiswidgets.py → analysis/excelexport.py

@@ -19,27 +19,21 @@ along with this program, see COPYING.
 If not, see <https://www.gnu.org/licenses/>.
 """
 
-from PyQt5 import QtWidgets, QtGui, QtCore
+from PyQt5 import QtWidgets
 import numpy as np
 import pandas as pd
 import os
 import sys
 
-from matplotlib.backends.backend_qt5agg import FigureCanvasQTAgg as FigureCanvas
-from matplotlib.figure import Figure
-
-
 class ExpExcelDialog(QtWidgets.QDialog):
-    def __init__(self, dataset, particleContainer):
+    def __init__(self, dataset):
         super(ExpExcelDialog, self).__init__()
         self.setWindowTitle('Export Options')
         self.setGeometry(200, 200, 300, 300)
         
         self.dataset = dataset
-        self.particleContainer = particleContainer
-        self.polymers = self.particleContainer.getListOfParticleAssignments
-#        self.additives = self.datastats.currentAdditives
-        self.hqis = self.particleContainer.getListOfHighestHQIs
+        self.particleContainer = dataset.particleContainer
+        
         
         self.layout = QtWidgets.QHBoxLayout()
         self.setLayout(self.layout)
@@ -48,7 +42,7 @@ class ExpExcelDialog(QtWidgets.QDialog):
         excelvbox.addWidget(QtWidgets.QLabel('Select Parameters for Export'))
         excelgroup = QtWidgets.QGroupBox("Export to Excel", self)
         
-        self.exportOptions = ['Polymer Type (mandatory)', 'Additives', 'Long Size (µm)', 'Short Size (µm)', 'Area (µm²)', 'HQI', 'Size Classes']
+        self.exportOptions = ['Polymer Type (mandatory)', 'Long Size (µm)', 'Short Size (µm)', 'Area (µm²)', 'HQI', 'Size Classes']
         self.checkBoxes = []
         self.sizeClasses = [5, 10, 20, 50, 100, 1e6]
         self.directory = self.dataset.path
@@ -60,11 +54,6 @@ class ExpExcelDialog(QtWidgets.QDialog):
             
             if option == 'Polymer Type (mandatory)':
                 self.checkBoxes[-1].setEnabled(False)           #is mandatory!!!
-            
-#            if option == 'Additives':
-#                if self.additives is None:
-#                    self.checkBoxes[-1].setEnabled(False)
-#                    self.checkBoxes[-1].setChecked(False)
                     
             excelvbox.addWidget(self.checkBoxes[-1])
         
@@ -85,19 +74,24 @@ class ExpExcelDialog(QtWidgets.QDialog):
         self.show()
     
     def toExcel(self):
-        requiredcolumns = []        
-        self.sizes = self.particleContainer.getSizesOfAllParticles()
+        requiredcolumns = []       
+        uniquePolymers = self.particleContainer.getUniquePolymers()
+        polymers = self.particleContainer.getListOfParticleAssignments()
+        sizes = self.particleContainer.getSizesOfAllParticles()
+        
 
         for box in self.checkBoxes:
             if box.isChecked() == True:
                 if box.text() != 'Size Classes':
                     requiredcolumns.append(box.text())
                     if box.text() == 'Long Size (µm)':
-                        longSize = self.sizes
+                        longSizes = sizes
                     elif box.text() == 'Short Size (µm)':
-                        self.shortSizes = self.particleContainer.getShortSizesOfAllParticles()
+                        shortSizes = self.particleContainer.getShortSizesOfAllParticles()
+                    elif box.text() == 'HQI':
+                        hqis = self.particleContainer.getListOfHighestHQIs()
                     elif box.text() == 'Area (µm²)':
-                        area = np.array([np.round(float(entry[4]), 1) for entry in self.particles])
+                        areas = self.particleContainer.getAreasOfAllParticles()
                     
                 else:
                     requiredcolumns.append('0 - 5 µm')
@@ -107,28 +101,26 @@ class ExpExcelDialog(QtWidgets.QDialog):
                     requiredcolumns.append('50 - 100 µm')
                     requiredcolumns.append('> 100 µm')
         
-        finalData = np.zeros((self.polymers.shape[0],len(requiredcolumns)-1))
-        polymertypes = [""]*self.polymers.shape[0]
+        finalData = np.zeros((polymers.shape[0],len(requiredcolumns)-1))
+        polymertypes = [""]*polymers.shape[0]
         rowindex = 0
-        for polymer in np.unique(self.polymers):
-            indices = self.polymers == polymer
+        for polymer in uniquePolymers:
+            indices = self.particleContainer.getgetIndicesOfParticleType(polymer)
             numentries = int(np.sum(indices))
             print("Num:", numentries)
             sys.stdout.flush()
             
             for colindex, column in enumerate(requiredcolumns):
                 if column == 'Polymer Type (mandatory)':
-                    polymertypes[rowindex:rowindex+numentries] = self.polymers[indices]    
-#                if column == 'Additives':
-#                    finalData[rowindex:rowindex+numentries, colindex-1] = self.additives[indices]                
+                    polymertypes[rowindex:rowindex+numentries] = polymers[indices]              
                 if column == 'Long Size (µm)':
-                    finalData[rowindex:rowindex+numentries, colindex-1] = longSize[indices]
+                    finalData[rowindex:rowindex+numentries, colindex-1] = longSizes[indices]
                 if column == 'Short Size (µm)':
-                    finalData[rowindex:rowindex+numentries, colindex-1] = self.shortSizes[indices]
+                    finalData[rowindex:rowindex+numentries, colindex-1] = shortSizes[indices]
                 if column == 'Area (µm²)':
-                    finalData[rowindex:rowindex+numentries, colindex-1] = area[indices]
+                    finalData[rowindex:rowindex+numentries, colindex-1] = areas[indices]
                 if column == 'HQI':
-                    finalData[rowindex:rowindex+numentries, colindex-1] = self.hqis[indices]
+                    finalData[rowindex:rowindex+numentries, colindex-1] = hqis[indices]
             
             if '> 100 µm' in requiredcolumns:
                 ##append size classes
@@ -183,25 +175,4 @@ class ExpExcelDialog(QtWidgets.QDialog):
             report.insert(len(report.columns), 'Sum total', particleclasses.sum(axis=1))
             report.to_excel(writer, sheet_name = 'Particle Statistics', index=False)
         writer.save()
-        self.accept()
-
-
-class AdditiveViewer(QtWidgets.QWidget):
-    def __init__(self, polymername, sortedAdditives):
-        super(AdditiveViewer, self).__init__()
-        self.setGeometry(200,200, 800, 600)
-        self.setWindowTitle('Additives of {}'.format(polymername))
-        
-        self.layout = QtWidgets.QGridLayout()
-        self.setLayout(self.layout)
-        
-        self.canvas = FigureCanvas(Figure(figsize=(5, 3)))
-        self.ax = self.canvas.figure.subplots()
-        
-        self.layout.addWidget(self.canvas, 0, 0)
-        
-        self.ax.hist(sortedAdditives)
-        self.ax.set_ylabel('Number', fontsize = 15)
-        self.ax.tick_params(axis='both', which='both', labelsize=15)
-
-        
\ No newline at end of file
+        self.accept()
\ No newline at end of file

analysis/particleAndMeasurement.py

@@ -74,7 +74,7 @@ class Particle(object):
             assignments.append(meas.getAssignment())
         indexOfHighestHQI = hqis.index(max(hqis))
         return assignments[indexOfHighestHQI]
-        
+    
     def getParticleSize(self):
         if not np.isnan(self.longSize_ellipse):
             size = self.longSize_ellipse
@@ -98,6 +98,9 @@ class Particle(object):
     def getNumberOfMeasurements(self):
         return len(self.measurements)
     
+    def getArea(self):
+        return np.round(self.area)
+    
     def measurementsHaveSameOrigAssignment(self):
         allResults = [meas.getOrigAssignment() for meas in self.measurements]
         if len(np.unique(allResults)) == 1:
@@ -126,7 +129,7 @@ class Measurement(object):
         
         self.assignment_orig = 'Not Evaluated'
         self.assignment_afterHQI = None
-        self.hqi = None
+        self.hqi = 0
         
         self.assignedParticle = None
     

analysis/particleContainer.py

@@ -39,9 +39,9 @@ class ParticleContainer(object):
         self.typeHistogram = None
     
     def addEmptyMeasurement(self):
-        self.measurements.append(Measurement())
-        indexOfNewMeas = len(self.measurements)-1
-        return indexOfNewMeas
+        newMeas = Measurement()
+        self.measurements.append(newMeas)
+        return self.measurements.index(newMeas)
     
     def clearParticles(self):
         self.particles = []
@@ -56,31 +56,35 @@ class ParticleContainer(object):
         self.measurements[indexOfMeasurment].pixelcoord_x = x
         self.measurements[indexOfMeasurment].pixelcoord_y = y
     
-    def loadSpectra(self):
-        def tryLoadingNumpySpecFile():
-            specPath = self.datasetParent.getSpectraFileName()
-            if os.path.exists(specPath):
-                return np.load(specPath)
-            else:
-                raise ImportError
-        try:
-            self.spectra = tryLoadingNumpySpecFile()
-        except ImportError:
+    def getMeasurementScanindex(self, indexOfMeasurement):
+        return self.measurements[indexOfMeasurement].getScanIndex()
+    
+    def getSpectraFromDisk(self):
+        spectra = None
+        specPath = self.datasetParent.getSpectraFileName()
+        
+        if os.path.exists(specPath):
+            spectra = np.load(specPath)
+        else:
             
             fname = QtWidgets.QFileDialog.getOpenFileName(QtWidgets.QWidget(), 'Select Spectra File', self.datasetParent.path, 'text file (*.txt)')[0]
-    
-            try:
-                self.spectra, spectraNames = importSpectra.importWITecSpectra(fname)
-            except ImportError:
+            if fname:
+                #TODO: implement a more elegant way of testing through the individual imports...
                 try:
-                    self.spectra, spectraNames = importSpectra.importRenishawSpectra(fname)
+                    spectra, spectraNames = importSpectra.importWITecSpectra(fname)
                 except ImportError:
-                    self.spectra, spectraNames = importSpectra.importPerkinElmerSpectra(fname)
+                    try:
+                        spectra, spectraNames = importSpectra.importRenishawSpectra(fname)
+                    except ImportError:
+                        try:
+                            spectra, spectraNames = importSpectra.importPerkinElmerSpectra(fname)
+                        except ImportError:
+                            pass
                 
-            if self.spectra is None:
-                raise ImportError
-            else:
-                np.save(self.datasetParent.getSpectraFileName(), self.spectra)
+            if spectra is not None:
+                np.save(self.datasetParent.getSpectraFileName(), spectra)
+                
+        return spectra
     
     def initializeParticles(self, numParticles):
         self.particles = []
@@ -229,9 +233,15 @@ class ParticleContainer(object):
     def getShortSizesOfAllParticles(self):
         shortSizes = []
         for particle in self.particles:
-            shortSizes.append(particle.getShortParticleSize())#
+            shortSizes.append(particle.getShortParticleSize())
         return shortSizes
     
+    def getAreasOfAllParticles(self):
+        areas = []
+        for particle in self.particles:
+            areas.append(particle.getArea())
+        return areas
+    
     def getSizesOfParticleType(self, assignment):
         particleSizes = []
         for particle in self.particles:

analysis/particlePainter.py

@@ -95,7 +95,7 @@ class ParticlePainter(QtWidgets.QGraphicsItem):
     def keyPressEvent(self, event):
         if event.key() == QtCore.Qt.Key_Escape:
             self.editorParent.destroyParticlePainter()
-        elif event.key() == QtCore.Qt.Key_Return:
+        elif event.key() in [QtCore.Qt.Key_Return, QtCore.Qt.Key_Enter]:
             self.editorParent.acceptPaintedResult()
     
     def drawParticle(self, pixelPos):

analysis/sqlexport.py

@@ -20,14 +20,9 @@ class SQLExport(QtWidgets.QDialog):
         self.setWindowTitle('Export to SQL Database')
         
         self.particleContainer = particleContainer
-#        self.polymerList = self.datastats.particleContainer
-#        particlestats = self.datastats.getParticleStats()
         self.longSizes = self.particleContainer.getSizesOfAllParticles()
         self.shortSize = self.particleContainer.getShortSizesOfAllParticles()
-#        self.longSizes = np.round(np.array([i[0] if np.isnan(i[2]) else i[2] for i in particlestats]), 1)
-#        self.shortSize = np.round(np.array([i[1] if np.isnan(i[3]) else i[3] for i in particlestats]), 1)
-        
-        #spectra can be quite some data size, they are not copied here but referenced later on...
+        self.spectra = self.particleContainer.spectra
         
         self.particleImages = None
         self.log = []
@@ -110,8 +105,7 @@ class SQLExport(QtWidgets.QDialog):
         
         for index, entry in enumerate(['Detected Result*', 'DB Polymer Category*', 'DB Categorized Result', 'DB Paint Remark', 'Comment']):
             typeLayout.addWidget(QtWidgets.QLabel(entry), 0, index+1)
-        
-#        self.polymerTypes = np.unique(self.polymerList)
+
         self.polymerTypes = self.particleContainer.getUniquePolymers()
         self.polymerCheckboxes = []
         self.db_polyms = []
@@ -180,9 +174,8 @@ class SQLExport(QtWidgets.QDialog):
             currentAnalysisInd  = self.getAnalyisIndicesOfMethod(self.methodIndices[self.methodSelector.currentIndex()])
             sizeCategories = self.getEntireTable('size_fraction')[1]
             
-            for index, polymerType in enumerate(self.polymerTypes):
-                if self.polymerCheckboxes[index].isChecked():
-#                    polymIndices = np.where(self.polymerList == polymerType)[0]
+            for polymerIndex, polymerType in enumerate(self.polymerTypes):
+                if self.polymerCheckboxes[polymerIndex].isChecked():
                     polymIndices = self.particleContainer.getIndicesOfParticleType(polymerType)
                     
                     particleCols = self.getEntireTable('particles')[0]
@@ -203,9 +196,9 @@ class SQLExport(QtWidgets.QDialog):
                         usedCols[sizeCols[1]] = str(self.shortSize[polymInd])
                         if self.particleImages is not None:
                             usedCols['Image'] = self.particleImages[polymInd]
-                        usedCols['Categorised_result'] = self.db_categs[index].currentText()
-                        if self.p_remarks[index].currentText() != '':
-                            usedCols['Indication_paint'] = self.p_remarks[index].currentText() 
+                        usedCols['Categorised_result'] = self.db_categs[polymerIndex].currentText()
+                        if self.p_remarks[polymerIndex].currentText() != '':
+                            usedCols['Indication_paint'] = self.p_remarks[polymerIndex].currentText() 
                             
                         requiredColumns = '(`'+'`,`'.join(list(usedCols.keys())) + '`'
                         vals = '","'.join(list(usedCols.values()))
@@ -228,15 +221,15 @@ class SQLExport(QtWidgets.QDialog):
                         method = self.methodIndices[self.methodSelector.currentIndex()]
                         lib = polymerType
                         hqi = str(0)
-                        specIDs = self.datastats.particles2spectra[polymInd]
+                        specIDs = self.particleContainer.getgetSpectraIndicesOfParticle()
                         for specID in specIDs:
-                            spec = self.datastats.spectra[:, [0, specID+1]]
+                            spec = self.spectra[:, [0, specID+1]]
                             fp = StringIO()
                             np.savetxt(fp, spec)
                             fp.seek(0)
                             spec = fp.read()
-                            res = self.dbPolymResultsIndices[self.db_polyms[index].currentIndex()]
-                            com = self.comments[index].text()
+                            res = self.dbPolymResultsIndices[self.db_polyms[polymerIndex].currentIndex()]
+                            com = self.comments[polymerIndex].text()
                             
                             format_str = """INSERT INTO analysis (Method, Library_entry, Spectrum, Result, Comment) 
                                 VALUES ("{method}", "{lib}", "{spec}", "{res}", "{com}");"""

dataset.py

@@ -45,15 +45,14 @@ def loadData(fname):
     return retds
 
 def saveData(dataset, fname):
-    pass
-#    with open(fname, "wb") as fp:
-#        # zvalimg is rather large and thus it is saved separately in a tif file 
-#        # only onces after its creation
-#        zvalimg = dataset.zvalimg
-#        if zvalimg is not None:
-#            dataset.zvalimg = "saved"
-#        pickle.dump(dataset, fp, protocol=-1)
-#        dataset.zvalimg = zvalimg
+    with open(fname, "wb") as fp:
+        # zvalimg is rather large and thus it is saved separately in a tif file 
+        # only onces after its creation
+        zvalimg = dataset.zvalimg
+        if zvalimg is not None:
+            dataset.zvalimg = "saved"
+        pickle.dump(dataset, fp, protocol=-1)
+        dataset.zvalimg = zvalimg
 
 def arrayCompare(a1, a2):
     if a1.shape!=a2.shape:
@@ -143,24 +142,12 @@ class DataSet(object):
                              'measurefrac': 1,
                              'compactness': 0.1,
                              'seedRad': 3}
-        
-#        self.ramanpoints = []
-#        self.particlecontours = []
-#        self.particlestats = []
-#        self.ramanscansortindex = None
+
         self.particleContainer = ParticleContainer(self)
         self.particleDetectionDone = False
         self.ramanscandone = False
-        
-#        self.results = {'polymers': None,
-#                        'hqis': None,
-#                        'additives': None,
-#                        'additive_hqis': None}
 
-        self.resultParams = {'minHQI': None,
-                             'compHQI': None}
-#        self.spectraPath = None
-#        self.particles2spectra = None    #links idParticle to corresponding idSpectra (i.e., first measured particle (ID=0) is linked to spectra indices 0 and 1)
+        self.resultParams = {'minHQI': 5}
         self.colorSeed = 'default'
         self.resultsUploadedToSQL = []
         
@@ -255,6 +242,7 @@ class DataSet(object):
             self.version = 2
         
         if self.version == 2:
+            print("Converting legacy version 2 to 3")
             self.particleContainer = ParticleContainer(self)
  
             self.particleContainer.initializeParticles(len(self.particlestats))
@@ -262,25 +250,29 @@ class DataSet(object):
             self.particleContainer.setParticleStats(self.particlestats)
             self.particleContainer.applyPixelScaleToParticleStats(self.getPixelScale())
             
+            self.particleContainer.clearMeasurements()
+            
             if len(self.particlestats) > 0:   #i.e., particle detection was completed and particle data is there 
+                self.particleDetectionDone = True
                 for particleIndex, listOfScanIndices in enumerate(self.particles2spectra):
                     curParticle = self.particleContainer.getParticleOfIndex(particleIndex)
+                    curParticle.measurements = []
                     for scanIndex in listOfScanIndices:
                         indexOfNewMeas = self.particleContainer.addEmptyMeasurement()
-                        x, y = self.ramanpoints[particleIndex][0], self.ramanpoints[particleIndex][1]
+                        x, y = self.ramanpoints[indexOfNewMeas][0], self.ramanpoints[indexOfNewMeas][1]
                         self.particleContainer.setMeasurementPixelCoords(indexOfNewMeas, x, y)
                         self.particleContainer.setMeasurementScanIndex(indexOfNewMeas, scanIndex)
                         curParticle.addMeasurement(self.particleContainer.measurements[indexOfNewMeas])
             
             for particle in self.particleContainer.particles:
                 for meas in particle.measurements:
-                    specIndex = meas.ramanScanIndex
+                    specIndex = meas.getScanIndex()
                     meas.setAssignment(self.results['polymers'][specIndex])
                     meas.setHQI(self.results['hqis'][specIndex])
             
             self.particleContainer.testForInconsistentParticles()
             
-#            self.version = 3
+            self.version = 3
         # add later conversion for higher version numbers here
     
     def getSubImage(self, img, index, draw=True):

detectionview.py

@@ -491,7 +491,6 @@ class ParticleDetectionView(QtWidgets.QWidget):
         
     def closeEvent(self, event):
         self.detectionFinished.emit()
-#        self.destroy()