From 9f6d4e0d0cec17320311dc99afd8b6f65abacd04 Mon Sep 17 00:00:00 2001 From: Dominik Demuth Date: Mon, 5 Jun 2023 19:57:42 +0200 Subject: [PATCH] split ficitive cp and tnmh --- src/gui_qt/_py/tnmh_dialog.py | 54 ++++++++++++------ src/gui_qt/dsc/glass_dialog.py | 49 +++++++++++++--- src/resources/_ui/tnmh_dialog.ui | 98 +++++++++++++++++++++++--------- 3 files changed, 149 insertions(+), 52 deletions(-) diff --git a/src/gui_qt/_py/tnmh_dialog.py b/src/gui_qt/_py/tnmh_dialog.py index 58933b0..dee2ee0 100644 --- a/src/gui_qt/_py/tnmh_dialog.py +++ b/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", "

Tg values:

")) + self.label_4.setText(_translate("Dialog", "

TNMH parameter:

")) self.pushButton.setText(_translate("Dialog", "Calculate Tg")) self.pushButton_2.setText(_translate("Dialog", "Fictive Cp")) self.label_2.setText(_translate("Dialog", "Tg for TNMH")) diff --git a/src/gui_qt/dsc/glass_dialog.py b/src/gui_qt/dsc/glass_dialog.py index 5a23cc1..b5fc2e0 100644 --- a/src/gui_qt/dsc/glass_dialog.py +++ b/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] = tg_results + self._tg_value[key].update(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) - print(res.pprint()) + @QtCore.pyqtSlot(name='on_pushButton_3_clicked') + 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: diff --git a/src/resources/_ui/tnmh_dialog.ui b/src/resources/_ui/tnmh_dialog.ui index 1367664..9e218cb 100644 --- a/src/resources/_ui/tnmh_dialog.ui +++ b/src/resources/_ui/tnmh_dialog.ui @@ -6,7 +6,7 @@ 0 0 - 842 + 1042 683 @@ -14,6 +14,66 @@ SImba, everything the light touches is our kingdom + + + + + + + 0 + 0 + + + + <html><head/><body><p><span style=" font-weight:600;">Tg values:</span></p></body></html> + + + Qt::AlignLeading|Qt::AlignLeft|Qt::AlignTop + + + + + + + + 0 + 0 + + + + + + + + + + + <html><head/><body><p><span style=" font-weight:600;">TNMH parameter:</span></p></body></html> + + + + + + + + + + + + + + Qt::Vertical + + + + 20 + 40 + + + + + + @@ -27,32 +87,6 @@ - - - - Qt::Horizontal - - - QDialogButtonBox::Cancel|QDialogButtonBox::Ok - - - - - - - - 0 - 0 - - - - sdff - - - Qt::AlignLeading|Qt::AlignLeft|Qt::AlignTop - - - @@ -128,6 +162,16 @@ + + + + Qt::Horizontal + + + QDialogButtonBox::Cancel|QDialogButtonBox::Ok + + +