fictive cp and tnmh model

src/gui_qt/_py/tnmh_dialog.py

@@ -17,19 +17,27 @@ class Ui_Dialog(object):
         Dialog.resize(1176, 714)
         self.gridLayout = QtWidgets.QGridLayout(Dialog)
         self.gridLayout.setObjectName("gridLayout")
+        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
+        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
+        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
+        self.buttonBox.setObjectName("buttonBox")
+        self.gridLayout.addWidget(self.buttonBox, 2, 3, 1, 1)
         self.graphicsView = PlotWidget(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.MinimumExpanding)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
         sizePolicy.setVerticalStretch(0)
         sizePolicy.setHeightForWidth(self.graphicsView.sizePolicy().hasHeightForWidth())
         self.graphicsView.setSizePolicy(sizePolicy)
         self.graphicsView.setObjectName("graphicsView")
         self.gridLayout.addWidget(self.graphicsView, 0, 3, 1, 1)
+        self.graphicsView_2 = PlotWidget(Dialog)
+        self.graphicsView_2.setObjectName("graphicsView_2")
+        self.gridLayout.addWidget(self.graphicsView_2, 1, 3, 1, 1)
         self.formLayout = QtWidgets.QFormLayout()
         self.formLayout.setObjectName("formLayout")
         self.label = QtWidgets.QLabel(Dialog)
         self.label.setObjectName("label")
-        self.formLayout.setWidget(0, QtWidgets.QFormLayout.LabelRole, self.label)
+        self.formLayout.setWidget(1, QtWidgets.QFormLayout.LabelRole, self.label)
         self.lineEdit = QtWidgets.QLineEdit(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
@@ -37,10 +45,10 @@ class Ui_Dialog(object):
         sizePolicy.setHeightForWidth(self.lineEdit.sizePolicy().hasHeightForWidth())
         self.lineEdit.setSizePolicy(sizePolicy)
         self.lineEdit.setObjectName("lineEdit")
-        self.formLayout.setWidget(0, QtWidgets.QFormLayout.FieldRole, self.lineEdit)
+        self.formLayout.setWidget(1, QtWidgets.QFormLayout.FieldRole, self.lineEdit)
         self.label_2 = QtWidgets.QLabel(Dialog)
         self.label_2.setObjectName("label_2")
-        self.formLayout.setWidget(1, QtWidgets.QFormLayout.LabelRole, self.label_2)
+        self.formLayout.setWidget(2, QtWidgets.QFormLayout.LabelRole, self.label_2)
         self.lineEdit_3 = QtWidgets.QLineEdit(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
@@ -48,10 +56,10 @@ class Ui_Dialog(object):
         sizePolicy.setHeightForWidth(self.lineEdit_3.sizePolicy().hasHeightForWidth())
         self.lineEdit_3.setSizePolicy(sizePolicy)
         self.lineEdit_3.setObjectName("lineEdit_3")
-        self.formLayout.setWidget(1, QtWidgets.QFormLayout.FieldRole, self.lineEdit_3)
+        self.formLayout.setWidget(2, QtWidgets.QFormLayout.FieldRole, self.lineEdit_3)
         self.label_3 = QtWidgets.QLabel(Dialog)
         self.label_3.setObjectName("label_3")
-        self.formLayout.setWidget(2, QtWidgets.QFormLayout.LabelRole, self.label_3)
+        self.formLayout.setWidget(3, QtWidgets.QFormLayout.LabelRole, self.label_3)
         self.lineEdit_2 = QtWidgets.QLineEdit(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
@@ -59,10 +67,10 @@ class Ui_Dialog(object):
         sizePolicy.setHeightForWidth(self.lineEdit_2.sizePolicy().hasHeightForWidth())
         self.lineEdit_2.setSizePolicy(sizePolicy)
         self.lineEdit_2.setObjectName("lineEdit_2")
-        self.formLayout.setWidget(2, QtWidgets.QFormLayout.FieldRole, self.lineEdit_2)
+        self.formLayout.setWidget(3, QtWidgets.QFormLayout.FieldRole, self.lineEdit_2)
         self.label_4 = QtWidgets.QLabel(Dialog)
         self.label_4.setObjectName("label_4")
-        self.formLayout.setWidget(3, QtWidgets.QFormLayout.LabelRole, self.label_4)
+        self.formLayout.setWidget(4, QtWidgets.QFormLayout.LabelRole, self.label_4)
         self.lineEdit_4 = QtWidgets.QLineEdit(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
         sizePolicy.setHorizontalStretch(0)
@@ -70,19 +78,13 @@ class Ui_Dialog(object):
         sizePolicy.setHeightForWidth(self.lineEdit_4.sizePolicy().hasHeightForWidth())
         self.lineEdit_4.setSizePolicy(sizePolicy)
         self.lineEdit_4.setObjectName("lineEdit_4")
-        self.formLayout.setWidget(3, QtWidgets.QFormLayout.FieldRole, self.lineEdit_4)
-        self.pushButton = QtWidgets.QPushButton(Dialog)
-        self.pushButton.setObjectName("pushButton")
-        self.formLayout.setWidget(4, QtWidgets.QFormLayout.SpanningRole, self.pushButton)
-        self.listWidget_2 = QtWidgets.QListWidget(Dialog)
-        self.listWidget_2.setObjectName("listWidget_2")
-        self.formLayout.setWidget(5, QtWidgets.QFormLayout.SpanningRole, self.listWidget_2)
-        self.gridLayout.addLayout(self.formLayout, 0, 1, 1, 1)
-        self.buttonBox = QtWidgets.QDialogButtonBox(Dialog)
-        self.buttonBox.setOrientation(QtCore.Qt.Horizontal)
-        self.buttonBox.setStandardButtons(QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
-        self.buttonBox.setObjectName("buttonBox")
-        self.gridLayout.addWidget(self.buttonBox, 1, 3, 1, 1)
+        self.formLayout.setWidget(4, QtWidgets.QFormLayout.FieldRole, self.lineEdit_4)
+        self.pushButton_2 = QtWidgets.QPushButton(Dialog)
+        self.pushButton_2.setObjectName("pushButton_2")
+        self.formLayout.setWidget(0, QtWidgets.QFormLayout.SpanningRole, self.pushButton_2)
+        self.gridLayout.addLayout(self.formLayout, 0, 1, 2, 1)
+        self.verticalLayout = QtWidgets.QVBoxLayout()
+        self.verticalLayout.setObjectName("verticalLayout")
         self.listWidget = QtWidgets.QListWidget(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Expanding)
         sizePolicy.setHorizontalStretch(0)
@@ -90,7 +92,19 @@ class Ui_Dialog(object):
         sizePolicy.setHeightForWidth(self.listWidget.sizePolicy().hasHeightForWidth())
         self.listWidget.setSizePolicy(sizePolicy)
         self.listWidget.setObjectName("listWidget")
-        self.gridLayout.addWidget(self.listWidget, 0, 0, 1, 1)
+        self.verticalLayout.addWidget(self.listWidget)
+        self.pushButton = QtWidgets.QPushButton(Dialog)
+        self.pushButton.setObjectName("pushButton")
+        self.verticalLayout.addWidget(self.pushButton)
+        self.listWidget_2 = QtWidgets.QListWidget(Dialog)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Maximum)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.listWidget_2.sizePolicy().hasHeightForWidth())
+        self.listWidget_2.setSizePolicy(sizePolicy)
+        self.listWidget_2.setObjectName("listWidget_2")
+        self.verticalLayout.addWidget(self.listWidget_2)
+        self.gridLayout.addLayout(self.verticalLayout, 0, 0, 2, 1)
 
         self.retranslateUi(Dialog)
         self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
@@ -104,5 +118,6 @@ class Ui_Dialog(object):
         self.label_2.setText(_translate("Dialog", "β"))
         self.label_3.setText(_translate("Dialog", "ΔH/R / K"))
         self.label_4.setText(_translate("Dialog", "x"))
-        self.pushButton.setText(_translate("Dialog", "PushButton"))
+        self.pushButton_2.setText(_translate("Dialog", "Fictive Cp"))
+        self.pushButton.setText(_translate("Dialog", "Calculate Tg"))
 from pyqtgraph import PlotWidget

src/gui_qt/dsc/glass_dialog.py

@@ -21,13 +21,15 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
 
         self._dsc = {}
         self._tg_baselines = {}
-        self._tg_value_plot = []
+        self._tg_value_plot = {}
         self.limits = RegionItem(), RegionItem()
         for lim in self.limits:
             self.graphicsView.addItem(lim)
 
         self.add_sets()
 
+        self.listWidget.itemClicked.connect(self.show_tg_values)
+
     def __call__(self):
         self.clear()
         self.add_sets()
@@ -100,11 +102,46 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
                 lines.append(plt)
             self._tg_baselines[key] = lines
             tg_plot = PlotItem(array(list(tg_results.values())), pen=None, symbolBrush=color, symbol='o')
-            self._tg_value_plot.append(tg_plot)
+            self._tg_value_plot[key] = (tg_results, tg_plot)
             self.graphicsView.addItem(tg_plot)
 
+    def show_tg_values(self, item):
+        values, _ = self._tg_value_plot.get(item.data(QtCore.Qt.UserRole), ({}, None))
+
+        if values is not None:
+            self.listWidget_2.clear()
+            for name, pos in values.items():
+                tg_item = QtWidgets.QListWidgetItem(f'{name.capitalize()}: {pos[0]:.2f} K')
+                self.listWidget_2.addItem(tg_item)
+
+    @QtCore.pyqtSlot(name='on_pushButton_2_clicked')
+    def get_fictive(self):
+        baselines = tuple(lim.getRegion() for lim in self.limits)
+        if baselines[0][0] > baselines[1][0]:
+            baselines = baselines[1], baselines[0]
+
+        for idx in range(self.listWidget.count()):
+            item = self.listWidget.item(idx)
+            key = item.data(QtCore.Qt.UserRole)
+            color = item.foreground()
+            _, data = self._dsc[key]
+            cp, tg = data.get_fictive_cp(*baselines)
+
+            plt = PlotItem(cp.x, cp.y)
+            plt.set_line(color=color.color())
+            self.graphicsView_2.addItem(plt)
+
+            self._tg_value_plot[key][0]['fictive'] = (tg, 0)
+            tg_plot = PlotItem(array(list(self._tg_value_plot[key][0].values())), pen=None, symbolBrush=color, symbol='o')
+            self.graphicsView.addItem(tg_plot)
+
+            res = data.calculate_tnmh([100, 0.5, 1, 2e5], *baselines, return_fictive=False)
+            plt = PlotItem(res.x, res.y)
+            print(res.pprint())
+            plt.set_line(style=2, color=color.color())
+            self.graphicsView_2.addItem(plt)
+
     def close(self) -> bool:
         self.clear()
-
         return super().close()
 

src/resources/_ui/tnmh_dialog.ui

@@ -14,99 +14,7 @@
    <string>Dialog</string>
   </property>
   <layout class="QGridLayout" name="gridLayout">
-   <item row="0" column="3">
-    <widget class="PlotWidget" name="graphicsView">
-     <property name="sizePolicy">
-      <sizepolicy hsizetype="Expanding" vsizetype="MinimumExpanding">
-       <horstretch>0</horstretch>
-       <verstretch>0</verstretch>
-      </sizepolicy>
-     </property>
-    </widget>
-   </item>
-   <item row="0" column="1">
-    <layout class="QFormLayout" name="formLayout">
-     <item row="0" column="0">
-      <widget class="QLabel" name="label">
-       <property name="text">
-        <string>τ&lt;sub&gt;g&lt;/sub&gt; / s</string>
-       </property>
-      </widget>
-     </item>
-     <item row="0" column="1">
-      <widget class="QLineEdit" name="lineEdit">
-       <property name="sizePolicy">
-        <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
-         <horstretch>0</horstretch>
-         <verstretch>0</verstretch>
-        </sizepolicy>
-       </property>
-      </widget>
-     </item>
-     <item row="1" column="0">
-      <widget class="QLabel" name="label_2">
-       <property name="text">
-        <string>β</string>
-       </property>
-      </widget>
-     </item>
-     <item row="1" column="1">
-      <widget class="QLineEdit" name="lineEdit_3">
-       <property name="sizePolicy">
-        <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
-         <horstretch>0</horstretch>
-         <verstretch>0</verstretch>
-        </sizepolicy>
-       </property>
-      </widget>
-     </item>
-     <item row="2" column="0">
-      <widget class="QLabel" name="label_3">
-       <property name="text">
-        <string>ΔH/R / K</string>
-       </property>
-      </widget>
-     </item>
-     <item row="2" column="1">
-      <widget class="QLineEdit" name="lineEdit_2">
-       <property name="sizePolicy">
-        <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
-         <horstretch>0</horstretch>
-         <verstretch>0</verstretch>
-        </sizepolicy>
-       </property>
-      </widget>
-     </item>
-     <item row="3" column="0">
-      <widget class="QLabel" name="label_4">
-       <property name="text">
-        <string>x</string>
-       </property>
-      </widget>
-     </item>
-     <item row="3" column="1">
-      <widget class="QLineEdit" name="lineEdit_4">
-       <property name="sizePolicy">
-        <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
-         <horstretch>0</horstretch>
-         <verstretch>0</verstretch>
-        </sizepolicy>
-       </property>
-      </widget>
-     </item>
-     <item row="4" column="0" colspan="2">
-      <widget class="QPushButton" name="pushButton">
-       <property name="text">
-        <string>PushButton</string>
-       </property>
-      </widget>
-     </item>
-     <item row="5" column="0" colspan="2">
-      <widget class="QListWidget" name="listWidget_2"/>
-     </item>
-    </layout>
-   </item>
-   <item row="1" column="3">
+   <item row="2" column="3">
     <widget class="QDialogButtonBox" name="buttonBox">
      <property name="orientation">
       <enum>Qt::Horizontal</enum>
@@ -116,7 +24,101 @@
      </property>
     </widget>
    </item>
-   <item row="0" column="0">
+   <item row="0" column="3">
+    <widget class="PlotWidget" name="graphicsView">
+     <property name="sizePolicy">
+      <sizepolicy hsizetype="MinimumExpanding" vsizetype="MinimumExpanding">
+       <horstretch>0</horstretch>
+       <verstretch>0</verstretch>
+      </sizepolicy>
+     </property>
+    </widget>
+   </item>
+   <item row="1" column="3">
+    <widget class="PlotWidget" name="graphicsView_2"/>
+   </item>
+   <item row="0" column="1" rowspan="2">
+    <layout class="QFormLayout" name="formLayout">
+     <item row="1" column="0">
+      <widget class="QLabel" name="label">
+       <property name="text">
+        <string>τ&lt;sub&gt;g&lt;/sub&gt; / s</string>
+       </property>
+      </widget>
+     </item>
+     <item row="1" column="1">
+      <widget class="QLineEdit" name="lineEdit">
+       <property name="sizePolicy">
+        <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
+         <horstretch>0</horstretch>
+         <verstretch>0</verstretch>
+        </sizepolicy>
+       </property>
+      </widget>
+     </item>
+     <item row="2" column="0">
+      <widget class="QLabel" name="label_2">
+       <property name="text">
+        <string>β</string>
+       </property>
+      </widget>
+     </item>
+     <item row="2" column="1">
+      <widget class="QLineEdit" name="lineEdit_3">
+       <property name="sizePolicy">
+        <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
+         <horstretch>0</horstretch>
+         <verstretch>0</verstretch>
+        </sizepolicy>
+       </property>
+      </widget>
+     </item>
+     <item row="3" column="0">
+      <widget class="QLabel" name="label_3">
+       <property name="text">
+        <string>ΔH/R / K</string>
+       </property>
+      </widget>
+     </item>
+     <item row="3" column="1">
+      <widget class="QLineEdit" name="lineEdit_2">
+       <property name="sizePolicy">
+        <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
+         <horstretch>0</horstretch>
+         <verstretch>0</verstretch>
+        </sizepolicy>
+       </property>
+      </widget>
+     </item>
+     <item row="4" column="0">
+      <widget class="QLabel" name="label_4">
+       <property name="text">
+        <string>x</string>
+       </property>
+      </widget>
+     </item>
+     <item row="4" column="1">
+      <widget class="QLineEdit" name="lineEdit_4">
+       <property name="sizePolicy">
+        <sizepolicy hsizetype="Maximum" vsizetype="Fixed">
+         <horstretch>0</horstretch>
+         <verstretch>0</verstretch>
+        </sizepolicy>
+       </property>
+      </widget>
+     </item>
+     <item row="0" column="0" colspan="2">
+      <widget class="QPushButton" name="pushButton_2">
+       <property name="text">
+        <string>Fictive Cp</string>
+       </property>
+      </widget>
+     </item>
+    </layout>
+   </item>
+   <item row="0" column="0" rowspan="2">
+    <layout class="QVBoxLayout" name="verticalLayout">
+     <item>
       <widget class="QListWidget" name="listWidget">
        <property name="sizePolicy">
         <sizepolicy hsizetype="Maximum" vsizetype="Expanding">
@@ -126,6 +128,25 @@
        </property>
       </widget>
      </item>
+     <item>
+      <widget class="QPushButton" name="pushButton">
+       <property name="text">
+        <string>Calculate Tg</string>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QListWidget" name="listWidget_2">
+       <property name="sizePolicy">
+        <sizepolicy hsizetype="Maximum" vsizetype="Maximum">
+         <horstretch>0</horstretch>
+         <verstretch>0</verstretch>
+        </sizepolicy>
+       </property>
+      </widget>
+     </item>
+    </layout>
+   </item>
   </layout>
  </widget>
  <customwidgets>