First implementation of parameter dependency analysis

in additions, averaging over rows was added

ui/mainwindow.py

@@ -57,6 +57,15 @@ class Worker(QRunnable):
         files = []
         for item in items:
             files.append(item.text())
+
+        replicates = self.owner.groupBox_replicates.isChecked()
+        row_replicates = self.owner.radioButton_rep_rows.isChecked()
+
+        if replicates and row_replicates:
+            average_rows = self.owner.spinBox_avg_rows.value()
+        else:
+            average_rows = None
+
         self.exp = Experiment(instrument=self.owner.instrument,
                               files=files,
                               t1=self.owner.doubleSpinBox_tmin.value(),
@@ -67,7 +76,9 @@ class Worker(QRunnable):
                               cutoff_low=c_lower,
                               cutoff_high=c_upper,
                               signal_threshold=signal_threshold,
-                              color_range=cbar_range)
+                              color_range=cbar_range,
+                              concentrations=self.owner.concentrations,
+                              average_rows=average_rows)
         self.exp.analyze()
         self.signals.finished.emit()
 
@@ -77,7 +88,6 @@ class TaskSignals(QObject):
 
 
 class Tasks(QObject):
-
     def __init__(self):
         super(Tasks, self).__init__()
 
@@ -116,7 +126,6 @@ class Tasks(QObject):
 
 
 class MainWindow(QMainWindow, Ui_MainWindow):
-
     """
     Class documentation goes here.
     """
@@ -141,10 +150,13 @@ class MainWindow(QMainWindow, Ui_MainWindow):
             QDialogButtonBox.AcceptRole)
         self.tasks = Tasks()
         self.tasks.signals.finished.connect(self.on_processing_finished)
+        self.lineEdit_conc.textChanged.connect(
+            self.on_lineEdit_conc_textChanged)
         self.worker = None
         self.outputPath = None
-        self.instrument = None
+        self.concentrations = None
         self.populateInstrumentList()
+        self.instrument = self.getSelectedInstrument()
 
     def populateInstrumentList(self):
         self.instruments = [AnalytikJenaqTower2()]
@@ -152,6 +164,7 @@ class MainWindow(QMainWindow, Ui_MainWindow):
             instrument = self.instruments[i]
             self.comboBox_instrument.setItemText(i, instrument.name)
 
+    @pyqtSlot()
     def getInstrumentFromName(self, name):
         for instrument in self.instruments:
             if instrument.name == name:
@@ -178,7 +191,7 @@ class MainWindow(QMainWindow, Ui_MainWindow):
                 self.groupBox_replicates.setChecked(True)
                 self.radioButton_rep_files.setEnabled(True)
         elif button == self.buttonBox_open_reset.button(
-                QDialogButtonBox.Reset):
+            QDialogButtonBox.Reset):
             self.listWidget_data.clear()
 
     @pyqtSlot("QAbstractButton*")
@@ -202,8 +215,11 @@ class MainWindow(QMainWindow, Ui_MainWindow):
         else:
             self.groupBox_temp.setEnabled(True)
 
-    def generate_plot_tab(self, name):
-        tab = MplWidget(parent=self.tabWidget)
+    def generate_plot_tab(self, name, mouse_event=False):
+        if mouse_event:
+            tab = MplWidget(parent=self.tabWidget, mouse_event=True)
+        else:
+            tab = MplWidget(parent=self.tabWidget)
         tab.setObjectName(name)
         return tab
 
@@ -220,7 +236,8 @@ class MainWindow(QMainWindow, Ui_MainWindow):
         plotter = PlotResults()
 
         if plate.id != 'average':
-            tab = self.generate_plot_tab("tab_heatmap_{}".format(plate.id))
+            tab = self.generate_plot_tab("tab_heatmap_{}".format(plate.id),
+                                         mouse_event=True)
             title = _translate("MainWindow", "Heatmap #")
             self.tabWidget.addTab(tab, title + str(plate.id))
             plotter.plot_tm_heatmap_single(plate, tab)
@@ -243,8 +260,26 @@ class MainWindow(QMainWindow, Ui_MainWindow):
             if self.checkBox_saveplots.isChecked():
                 tab.canvas.save(
                     "{}/derivatives_{}.svg".format(self.outputPath, plate.id))
+
+            if self.groupBox_conc.isChecked():
+                tab = self.generate_plot_tab("tab_derivative_{}".format(
+                    plate.id))
+                title = _translate("MainWindow", "Parameter Dependency #")
+                self.tabWidget.addTab(tab, title + str(plate.id))
+                if self.lineEdit_par_label.text():
+                    par_label = self.lineEdit_par_label.text()
+                    plotter.plot_concentration_dependency(
+                        plate,
+                        tab,
+                        parameter_label=par_label)
+                else:
+                    plotter.plot_concentration_dependency(plate, tab)
+                if self.checkBox_saveplots.isChecked():
+                    tab.canvas.save(
+                        "{}/para_{}.svg".format(self.outputPath, plate.id))
         else:
-            tab = self.generate_plot_tab("tab_heatmap_{}".format(plate.id))
+            tab = self.generate_plot_tab("tab_heatmap_{}".format(plate.id),
+                                         mouse_event=True)
             title = _translate("MainWindow", "Heatmap ")
             self.tabWidget.addTab(tab, title + str(plate.id))
             plotter.plot_tm_heatmap_single(plate, tab)
@@ -252,6 +287,26 @@ class MainWindow(QMainWindow, Ui_MainWindow):
                 tab.canvas.save(
                     "{}/heatmap_{}.svg".format(self.outputPath, plate.id))
 
+            if self.groupBox_conc.isChecked():
+                tab = self.generate_plot_tab("tab_derivative_{}".format(
+                    plate.id))
+                title = _translate("MainWindow", "Parameter Dependency #")
+                self.tabWidget.addTab(tab, title + str(plate.id))
+                if self.lineEdit_par_label.text():
+                    par_label = self.lineEdit_par_label.text()
+                    plotter.plot_concentration_dependency(
+                        plate,
+                        tab,
+                        parameter_label=par_label,
+                        error_bars=True)
+                else:
+                    plotter.plot_concentration_dependency(plate,
+                                                          tab,
+                                                          error_bars=True)
+                if self.checkBox_saveplots.isChecked():
+                    tab.canvas.save(
+                        "{}/para_{}.svg".format(self.outputPath, plate.id))
+
     @pyqtSlot()
     def on_buttonBox_process_accepted(self):
         """
@@ -267,8 +322,10 @@ class MainWindow(QMainWindow, Ui_MainWindow):
                 _translate("MainWindow", "No data file loaded!"),
                 QMessageBox.Close, QMessageBox.Close)
             return
+        if self.groupBox_conc.isChecked():
+            self.concentrations = self.lineEdit_conc.text().split(',')
         if (self.groupBox_output.isChecked() and
-                self.lineEdit_output.text().strip() == ''):
+            self.lineEdit_output.text().strip() == ''):
             QMessageBox.critical(
                 self, _translate("MainWindow", "Error"),
                 _translate("MainWindow", "No output path set!"),
@@ -323,8 +380,8 @@ class MainWindow(QMainWindow, Ui_MainWindow):
             if self.checkBox_savetables.isChecked():
                 for plate in exp.plates:
                     plate.write_tm_table(
-                        '{}/plate_{}_tm.csv'.format(self.outputPath,
-                                                    str(plate.id)))
+                        '{}/plate_{}_tm.csv'.format(self.outputPath, str(
+                            plate.id)))
                     plate.write_data_table(
                         '{}/plate_{}_dI_dT.csv'.format(self.outputPath,
                                                        str(plate.id)),
@@ -380,10 +437,25 @@ class MainWindow(QMainWindow, Ui_MainWindow):
         dialog.ui.setupUi(dialog)
         dialog.exec_()
 
-
     @pyqtSlot()
     def on_actionAbout_Qt_triggered(self):
         """
         Slot documentation goes here.
         """
         QApplication.aboutQt()
+
+    @pyqtSlot()
+    def on_lineEdit_conc_textChanged(self):
+        """
+        Slot documentation goes here.
+        """
+        num_conc = len(self.lineEdit_conc.text().split(','))
+        self.spinBox_num_conc.setValue(num_conc)
+        if self.comboBox_direction.currentIndex() == 0:
+            max_wells = self.instrument.wells_horizontal
+        else:
+            max_wells = self.instrument.wells_vertical
+        if num_conc > max_wells:
+            self.spinBox_num_conc.setStyleSheet("QSpinBox { color : red; }")
+        else:
+            self.spinBox_num_conc.setStyleSheet("QSpinBox { color : black; }")

ui/mainwindow.ui

@@ -79,7 +79,7 @@
         <item row="0" column="0">
          <widget class="QLabel" name="label_instrument">
           <property name="text">
-           <string>Instrument</string>
+           <string>I&amp;nstrument</string>
           </property>
           <property name="buddy">
            <cstring>comboBox_instrument</cstring>
@@ -150,6 +150,13 @@
               <bool>false</bool>
              </property>
              <layout class="QGridLayout" name="gridLayout_3">
+              <item row="1" column="0">
+               <widget class="QRadioButton" name="radioButton_rep_rows">
+                <property name="text">
+                 <string>Rows</string>
+                </property>
+               </widget>
+              </item>
               <item row="0" column="0">
                <widget class="QRadioButton" name="radioButton_rep_files">
                 <property name="enabled">
@@ -163,6 +170,23 @@
                 </property>
                </widget>
               </item>
+              <item row="1" column="2">
+               <widget class="QSpinBox" name="spinBox_avg_rows">
+                <property name="minimum">
+                 <number>2</number>
+                </property>
+                <property name="value">
+                 <number>3</number>
+                </property>
+               </widget>
+              </item>
+              <item row="1" column="1">
+               <widget class="QLabel" name="label_rows">
+                <property name="text">
+                 <string>Rows to average</string>
+                </property>
+               </widget>
+              </item>
              </layout>
             </widget>
            </item>
@@ -465,7 +489,7 @@
              </layout>
             </widget>
            </item>
-           <item row="2" column="0" colspan="2">
+           <item row="3" column="0" colspan="2">
             <widget class="QGroupBox" name="groupBox_output">
              <property name="title">
               <string>Sa&amp;ve processing results</string>
@@ -477,14 +501,14 @@
               <bool>false</bool>
              </property>
              <layout class="QGridLayout" name="gridLayout_2">
-              <item row="0" column="0">
+              <item row="1" column="0">
                <widget class="QCheckBox" name="checkBox_saveplots">
                 <property name="text">
                  <string>Save plots</string>
                 </property>
                </widget>
               </item>
-              <item row="2" column="1">
+              <item row="3" column="1">
                <widget class="QDialogButtonBox" name="buttonBox_output">
                 <property name="sizePolicy">
                  <sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
@@ -500,14 +524,14 @@
                 </property>
                </widget>
               </item>
-              <item row="2" column="0">
+              <item row="3" column="0">
                <widget class="QLineEdit" name="lineEdit_output">
                 <property name="toolTip">
                  <string>Output results to this path</string>
                 </property>
                </widget>
               </item>
-              <item row="1" column="0">
+              <item row="2" column="0">
                <widget class="QCheckBox" name="checkBox_savetables">
                 <property name="text">
                  <string>Save tabular results</string>
@@ -517,6 +541,102 @@
              </layout>
             </widget>
            </item>
+           <item row="2" column="0" colspan="2">
+            <widget class="QGroupBox" name="groupBox_conc">
+             <property name="minimumSize">
+              <size>
+               <width>0</width>
+               <height>0</height>
+              </size>
+             </property>
+             <property name="title">
+              <string>Parameter Dependency</string>
+             </property>
+             <property name="checkable">
+              <bool>true</bool>
+             </property>
+             <property name="checked">
+              <bool>false</bool>
+             </property>
+             <layout class="QFormLayout" name="formLayout_5">
+              <item row="0" column="0">
+               <widget class="QLabel" name="label_direction">
+                <property name="text">
+                 <string>Direction</string>
+                </property>
+               </widget>
+              </item>
+              <item row="0" column="1">
+               <widget class="QComboBox" name="comboBox_direction">
+                <property name="sizePolicy">
+                 <sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed">
+                  <horstretch>0</horstretch>
+                  <verstretch>0</verstretch>
+                 </sizepolicy>
+                </property>
+                <item>
+                 <property name="text">
+                  <string>Horizontal</string>
+                 </property>
+                </item>
+                <item>
+                 <property name="text">
+                  <string>Vertical</string>
+                 </property>
+                </item>
+               </widget>
+              </item>
+              <item row="2" column="0">
+               <widget class="QLabel" name="label_conc">
+                <property name="text">
+                 <string>Parameter Values</string>
+                </property>
+               </widget>
+              </item>
+              <item row="2" column="1">
+               <widget class="QLineEdit" name="lineEdit_conc">
+                <property name="toolTip">
+                 <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Comma-seperated list of concentrations. This has to match the number of wells in either horizontal or vertical dimension. If a well is unused, either leave blank or use &amp;quot;NaN&amp;quot; as input.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+                </property>
+               </widget>
+              </item>
+              <item row="3" column="0">
+               <widget class="QLabel" name="label_conc_num">
+                <property name="text">
+                 <string>Number of wells</string>
+                </property>
+               </widget>
+              </item>
+              <item row="3" column="1">
+               <widget class="QSpinBox" name="spinBox_num_conc">
+                <property name="toolTip">
+                 <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Displays the number of wells specified above.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+                </property>
+                <property name="readOnly">
+                 <bool>true</bool>
+                </property>
+                <property name="buttonSymbols">
+                 <enum>QAbstractSpinBox::NoButtons</enum>
+                </property>
+               </widget>
+              </item>
+              <item row="1" column="0">
+               <widget class="QLabel" name="label_par">
+                <property name="text">
+                 <string>Parameter Label</string>
+                </property>
+               </widget>
+              </item>
+              <item row="1" column="1">
+               <widget class="QLineEdit" name="lineEdit_par_label">
+                <property name="placeholderText">
+                 <string>Parameter [au]</string>
+                </property>
+               </widget>
+              </item>
+             </layout>
+            </widget>
+           </item>
           </layout>
          </widget>
         </item>
@@ -601,7 +721,7 @@
      <x>0</x>
      <y>0</y>
      <width>4095</width>
-     <height>28</height>
+     <height>30</height>
     </rect>
    </property>
    <property name="locale">

ui/mplwidget.py

@@ -19,12 +19,6 @@ class MplCanvas(FigureCanvas):
                                    QtWidgets.QSizePolicy.Expanding)
         FigureCanvas.updateGeometry(self)
 
-    # override mouseMoveEvent with non-functional dummy
-    # this will prevent the gui thread to hang while moving the mouse
-    # while a large number of plots is shown simultaniously
-    def mouseMoveEvent(self, event):
-        pass
-
     def clear(self):
         self.ax.clear()
         self.fig.clear()
@@ -40,6 +34,16 @@ class MplCanvas(FigureCanvas):
                 QtWidgets.QMessageBox.Close, QtWidgets.QMessageBox.Close)
 
 
+class MplCanvasNoMouse(MplCanvas):
+
+    # override mouseMoveEvent with non-functional dummy
+    # this will prevent the gui thread to hang while moving the mouse
+    # while a large number of plots is shown simultaniously
+
+    def mouseMoveEvent(self, event):
+        pass
+
+
 class CustomNavigationToolbar(NavigationToolbar):
 
     toolitems = (
@@ -60,9 +64,12 @@ class CustomNavigationToolbar(NavigationToolbar):
 
 class MplWidget(QtWidgets.QGraphicsView):
 
-    def __init__(self, parent=None):
+    def __init__(self, parent=None, mouse_event=False):
         QtWidgets.QGraphicsView.__init__(self, parent)
-        self.canvas = MplCanvas()
+        if mouse_event:
+            self.canvas = MplCanvas()
+        else:
+            self.canvas = MplCanvasNoMouse()
         self.ntb = CustomNavigationToolbar(self.canvas, self,
                                            coordinates=False)
         self.vbl = QtWidgets.QVBoxLayout()