split ficitive cp and tnmh

src/gui_qt/_py/tnmh_dialog.py

@@ -14,9 +14,39 @@ from PyQt5 import QtCore, QtGui, QtWidgets
 class Ui_Dialog(object):
     def setupUi(self, Dialog):
         Dialog.setObjectName("Dialog")
-        Dialog.resize(842, 683)
+        Dialog.resize(1042, 683)
         self.gridLayout = QtWidgets.QGridLayout(Dialog)
         self.gridLayout.setObjectName("gridLayout")
+        self.verticalLayout_2 = QtWidgets.QVBoxLayout()
+        self.verticalLayout_2.setObjectName("verticalLayout_2")
+        self.label = QtWidgets.QLabel(Dialog)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.label.sizePolicy().hasHeightForWidth())
+        self.label.setSizePolicy(sizePolicy)
+        self.label.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignTop)
+        self.label.setObjectName("label")
+        self.verticalLayout_2.addWidget(self.label)
+        self.label_3 = QtWidgets.QLabel(Dialog)
+        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
+        sizePolicy.setHorizontalStretch(0)
+        sizePolicy.setVerticalStretch(0)
+        sizePolicy.setHeightForWidth(self.label_3.sizePolicy().hasHeightForWidth())
+        self.label_3.setSizePolicy(sizePolicy)
+        self.label_3.setText("")
+        self.label_3.setObjectName("label_3")
+        self.verticalLayout_2.addWidget(self.label_3)
+        self.label_4 = QtWidgets.QLabel(Dialog)
+        self.label_4.setObjectName("label_4")
+        self.verticalLayout_2.addWidget(self.label_4)
+        self.label_5 = QtWidgets.QLabel(Dialog)
+        self.label_5.setText("")
+        self.label_5.setObjectName("label_5")
+        self.verticalLayout_2.addWidget(self.label_5)
+        spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
+        self.verticalLayout_2.addItem(spacerItem)
+        self.gridLayout.addLayout(self.verticalLayout_2, 0, 3, 2, 1)
         self.graphicsView = PlotWidget(Dialog)
         sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
         sizePolicy.setHorizontalStretch(0)
@@ -28,20 +58,6 @@ class Ui_Dialog(object):
         self.graphicsView_2 = PlotWidget(Dialog)
         self.graphicsView_2.setObjectName("graphicsView_2")
         self.gridLayout.addWidget(self.graphicsView_2, 1, 2, 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, 3, 2, 1, 1)
-        self.label = QtWidgets.QLabel(Dialog)
-        sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
-        sizePolicy.setHorizontalStretch(0)
-        sizePolicy.setVerticalStretch(0)
-        sizePolicy.setHeightForWidth(self.label.sizePolicy().hasHeightForWidth())
-        self.label.setSizePolicy(sizePolicy)
-        self.label.setAlignment(QtCore.Qt.AlignLeading|QtCore.Qt.AlignLeft|QtCore.Qt.AlignTop)
-        self.label.setObjectName("label")
-        self.gridLayout.addWidget(self.label, 2, 2, 1, 1)
         self.verticalLayout = QtWidgets.QVBoxLayout()
         self.verticalLayout.setObjectName("verticalLayout")
         self.listWidget = QtWidgets.QListWidget(Dialog)
@@ -76,6 +92,11 @@ class Ui_Dialog(object):
         self.pushButton_3.setObjectName("pushButton_3")
         self.verticalLayout.addWidget(self.pushButton_3)
         self.gridLayout.addLayout(self.verticalLayout, 0, 0, 3, 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, 3, 2, 1, 2)
 
         self.retranslateUi(Dialog)
         self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
@@ -85,7 +106,8 @@ class Ui_Dialog(object):
     def retranslateUi(self, Dialog):
         _translate = QtCore.QCoreApplication.translate
         Dialog.setWindowTitle(_translate("Dialog", "SImba, everything the light touches is our kingdom"))
-        self.label.setText(_translate("Dialog", "sdff"))
+        self.label.setText(_translate("Dialog", "<html><head/><body><p><span style=\" font-weight:600;\">Tg values:</span></p></body></html>"))
+        self.label_4.setText(_translate("Dialog", "<html><head/><body><p><span style=\" font-weight:600;\">TNMH parameter:</span></p></body></html>"))
         self.pushButton.setText(_translate("Dialog", "Calculate Tg"))
         self.pushButton_2.setText(_translate("Dialog", "Fictive Cp"))
         self.label_2.setText(_translate("Dialog", "Tg for TNMH"))

src/gui_qt/dsc/glass_dialog.py

@@ -1,6 +1,6 @@
 from itertools import cycle
 
-from numpy import array
+from numpy import array, nan
 from pyqtgraph import mkPen, mkBrush
 
 from nmreval.lib.colors import Tab10
@@ -22,6 +22,7 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
         self._dsc = {}
         self._plots = {}
         self._tg_value = {}
+        self._fit = {}
 
         self.limits = RegionItem(), RegionItem()
         for lim in self.limits:
@@ -43,6 +44,11 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
                 self.graphicsView.removeItem(val)
                 self.graphicsView_2.removeItem(val)
 
+        self._dsc = {}
+        self._plots = {}
+        self._tg_value = {}
+        self._fit = {}
+
     def add_sets(self):
         min_x = 10_000_000
         max_x = -10_000_000
@@ -60,7 +66,7 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
             item.setForeground(mkBrush(c.rgb()))
             self.listWidget.addItem(item)
 
-            self._dsc[key] = data
+            self._dsc[key] = (data, None)
 
             data_plot = PlotItem(x=data.x, y=data.y, pen=mkPen(c.rgb()))
             self.graphicsView.addItem(data_plot)
@@ -88,6 +94,7 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
             self.graphicsView_2.addItem(tnmh_fit)
 
             self._plots[key] = (data_plot, tg_plot, glass, liquid, tangent, fictive_cp, tnmh_fit)
+            self._tg_value[key] = {'onset': (nan, nan), 'mid': (nan, nan), 'end': (nan, nan), 'inflection': (nan, nan), 'fictive': (nan, nan)}
 
         if self._limitless:
             dist = max_x - min_x
@@ -108,22 +115,27 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
 
             key = item.data(QtCore.Qt.UserRole)
             plot = self._plots[key]
-            data = self._dsc[key]
+            data, _ = self._dsc[key]
 
             tg_results, glass, liquid, tangent = data.glass_transition(*baselines)
 
             for i, line in enumerate((glass, liquid, tangent)):
                 plot[i+2].setData(x=line[:, 0], y=line[:, 1])
 
-            plot[1].setData(array(list(tg_results.values())))
+            self._tg_value[key].update(tg_results)
-            self._tg_value[key] = tg_results
+
+            plot[1].setData(array(list(self._tg_value[key].values())))
 
     def show_tg_values(self, item):
         values = self._tg_value.get(item.data(QtCore.Qt.UserRole))
 
         if values is not None:
             label = '\n'.join((f'{name.capitalize()}: {pos[0]:.2f} K' for name, pos in values.items()))
-            self.label.setText(label)
+            self.label_3.setText(label)
+
+        fit = self._fit.get(item.data(QtCore.Qt.UserRole))
+        if fit is not None:
+            self.label_5.setText(fit._parameter_string())
 
     @QtCore.pyqtSlot(QtWidgets.QListWidgetItem, name='on_listWidget_itemChanged')
     def change_visibility(self, item: QtWidgets.QListWidgetItem):
@@ -145,18 +157,37 @@ class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
 
             key = item.data(QtCore.Qt.UserRole)
             plot = self._plots[key]
-            data = self._dsc[key]
+            data, _ = self._dsc[key]
 
             cp, tg = data.get_fictive_cp(*baselines)
 
             plot[5].setData(cp.x, cp.y)
+            self._dsc[key] = (data, cp)
 
             self._tg_value[key]['fictive'] = (tg, 0)
 
             plot[1].setData(array(list(self._tg_value[key].values())))
 
-            res = cp.calculate_tnmh([60, 0.5, 1, 2e5], *baselines, return_fictive=False)
+    @QtCore.pyqtSlot(name='on_pushButton_3_clicked')
-            print(res.pprint())
+    def make_tnmh(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)
+            if item.checkState() == QtCore.Qt.Unchecked:
+                continue
+
+            key = item.data(QtCore.Qt.UserRole)
+            plot = self._plots[key]
+            _, data = self._dsc[key]
+
+            if data is None:
+                continue
+
+            res = data.calculate_tnmh([60, 0.5, 1, 2e5], *baselines, return_fictive=False)
+            self._fit[key] = res
             plot[-1].setData(res.x, res.y)
 
     def close(self) -> bool:

src/resources/_ui/tnmh_dialog.ui

@@ -6,7 +6,7 @@
    <rect>
     <x>0</x>
     <y>0</y>
-    <width>842</width>
+    <width>1042</width>
     <height>683</height>
    </rect>
   </property>
@@ -14,6 +14,66 @@
    <string>SImba, everything the light touches is our kingdom</string>
   </property>
   <layout class="QGridLayout" name="gridLayout">
+   <item row="0" column="3" rowspan="2">
+    <layout class="QVBoxLayout" name="verticalLayout_2">
+     <item>
+      <widget class="QLabel" name="label">
+       <property name="sizePolicy">
+        <sizepolicy hsizetype="Preferred" vsizetype="Maximum">
+         <horstretch>0</horstretch>
+         <verstretch>0</verstretch>
+        </sizepolicy>
+       </property>
+       <property name="text">
+        <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;&lt;span style=&quot; font-weight:600;&quot;&gt;Tg values:&lt;/span&gt;&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+       </property>
+       <property name="alignment">
+        <set>Qt::AlignLeading|Qt::AlignLeft|Qt::AlignTop</set>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QLabel" name="label_3">
+       <property name="sizePolicy">
+        <sizepolicy hsizetype="Preferred" vsizetype="Maximum">
+         <horstretch>0</horstretch>
+         <verstretch>0</verstretch>
+        </sizepolicy>
+       </property>
+       <property name="text">
+        <string/>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QLabel" name="label_4">
+       <property name="text">
+        <string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;&lt;span style=&quot; font-weight:600;&quot;&gt;TNMH parameter:&lt;/span&gt;&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <widget class="QLabel" name="label_5">
+       <property name="text">
+        <string/>
+       </property>
+      </widget>
+     </item>
+     <item>
+      <spacer name="verticalSpacer">
+       <property name="orientation">
+        <enum>Qt::Vertical</enum>
+       </property>
+       <property name="sizeHint" stdset="0">
+        <size>
+         <width>20</width>
+         <height>40</height>
+        </size>
+       </property>
+      </spacer>
+     </item>
+    </layout>
+   </item>
    <item row="0" column="2">
     <widget class="PlotWidget" name="graphicsView">
      <property name="sizePolicy">
@@ -27,32 +87,6 @@
    <item row="1" column="2">
     <widget class="PlotWidget" name="graphicsView_2"/>
    </item>
-   <item row="3" column="2">
-    <widget class="QDialogButtonBox" name="buttonBox">
-     <property name="orientation">
-      <enum>Qt::Horizontal</enum>
-     </property>
-     <property name="standardButtons">
-      <set>QDialogButtonBox::Cancel|QDialogButtonBox::Ok</set>
-     </property>
-    </widget>
-   </item>
-   <item row="2" column="2">
-    <widget class="QLabel" name="label">
-     <property name="sizePolicy">
-      <sizepolicy hsizetype="MinimumExpanding" vsizetype="Preferred">
-       <horstretch>0</horstretch>
-       <verstretch>0</verstretch>
-      </sizepolicy>
-     </property>
-     <property name="text">
-      <string>sdff</string>
-     </property>
-     <property name="alignment">
-      <set>Qt::AlignLeading|Qt::AlignLeft|Qt::AlignTop</set>
-     </property>
-    </widget>
-   </item>
    <item row="0" column="0" rowspan="3">
     <layout class="QVBoxLayout" name="verticalLayout">
      <item>
@@ -128,6 +162,16 @@
      </item>
     </layout>
    </item>
+   <item row="3" column="2" colspan="2">
+    <widget class="QDialogButtonBox" name="buttonBox">
+     <property name="orientation">
+      <enum>Qt::Horizontal</enum>
+     </property>
+     <property name="standardButtons">
+      <set>QDialogButtonBox::Cancel|QDialogButtonBox::Ok</set>
+     </property>
+    </widget>
+   </item>
   </layout>
  </widget>
  <customwidgets>