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Binning and Tg (#85)

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add binning; determine Tg of DSC;

closes #60; part of #61

Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: #85
This commit is contained in:
Dominik Demuth 2023-06-20 17:13:13 +00:00
parent 22f8bc80ed
commit a26595695c
26 changed files with 1643 additions and 353 deletions
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248
src/gui_qt/_py/asciidialog.py
View File

@ -2,7 +2,7 @@
# Form implementation generated from reading ui file 'src/resources/_ui/asciidialog.ui' # Form implementation generated from reading ui file 'src/resources/_ui/asciidialog.ui'
# #
# Created by: PyQt5 UI code generator 5.15.7 # Created by: PyQt5 UI code generator 5.15.9
# #
# WARNING: Any manual changes made to this file will be lost when pyuic5 is # WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing. # run again. Do not edit this file unless you know what you are doing.
@ -28,92 +28,25 @@ class Ui_ascii_reader(object):
self.header_widget.setObjectName("header_widget") self.header_widget.setObjectName("header_widget")
self.verticalLayout_3.addWidget(self.header_widget) self.verticalLayout_3.addWidget(self.header_widget)
self.groupBox = QtWidgets.QGroupBox(self.tabWidgetPage1) self.groupBox = QtWidgets.QGroupBox(self.tabWidgetPage1)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Maximum)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.groupBox.sizePolicy().hasHeightForWidth())
self.groupBox.setSizePolicy(sizePolicy)
self.groupBox.setObjectName("groupBox") self.groupBox.setObjectName("groupBox")
self.gridLayout = QtWidgets.QGridLayout(self.groupBox) self.horizontalLayout_4 = QtWidgets.QHBoxLayout(self.groupBox)
self.gridLayout.setContentsMargins(3, 3, 3, 3) self.horizontalLayout_4.setContentsMargins(3, 3, 3, 3)
self.gridLayout.setHorizontalSpacing(9) self.horizontalLayout_4.setObjectName("horizontalLayout_4")
self.gridLayout.setObjectName("gridLayout") self.verticalLayout_6 = QtWidgets.QVBoxLayout()
self.FID_radioButton = QtWidgets.QRadioButton(self.groupBox) self.verticalLayout_6.setObjectName("verticalLayout_6")
self.FID_radioButton.setAutoExclusive(True)
self.FID_radioButton.setObjectName("FID_radioButton")
self.buttonGroup = QtWidgets.QButtonGroup(ascii_reader)
self.buttonGroup.setObjectName("buttonGroup")
self.buttonGroup.addButton(self.FID_radioButton)
self.gridLayout.addWidget(self.FID_radioButton, 2, 1, 1, 1)
self.x_lineedit = QtWidgets.QLineEdit(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.x_lineedit.sizePolicy().hasHeightForWidth())
self.x_lineedit.setSizePolicy(sizePolicy)
self.x_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
self.x_lineedit.setObjectName("x_lineedit")
self.gridLayout.addWidget(self.x_lineedit, 1, 3, 1, 1)
self.y_label = QtWidgets.QLabel(self.groupBox)
self.y_label.setObjectName("y_label")
self.gridLayout.addWidget(self.y_label, 2, 2, 1, 1)
self.pts_radioButton = QtWidgets.QRadioButton(self.groupBox)
self.pts_radioButton.setChecked(True)
self.pts_radioButton.setAutoExclusive(True)
self.pts_radioButton.setObjectName("pts_radioButton")
self.buttonGroup.addButton(self.pts_radioButton)
self.gridLayout.addWidget(self.pts_radioButton, 1, 1, 1, 1)
self.deltay_lineEdit = QtWidgets.QLineEdit(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.deltay_lineEdit.sizePolicy().hasHeightForWidth())
self.deltay_lineEdit.setSizePolicy(sizePolicy)
self.deltay_lineEdit.setObjectName("deltay_lineEdit")
self.gridLayout.addWidget(self.deltay_lineEdit, 3, 3, 1, 1)
self.label_5 = QtWidgets.QLabel(self.groupBox)
self.label_5.setObjectName("label_5")
self.gridLayout.addWidget(self.label_5, 3, 2, 1, 1)
self.column_checkBox = QtWidgets.QCheckBox(self.groupBox) self.column_checkBox = QtWidgets.QCheckBox(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Fixed) sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
sizePolicy.setHorizontalStretch(0) sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0) sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.column_checkBox.sizePolicy().hasHeightForWidth()) sizePolicy.setHeightForWidth(self.column_checkBox.sizePolicy().hasHeightForWidth())
self.column_checkBox.setSizePolicy(sizePolicy) self.column_checkBox.setSizePolicy(sizePolicy)
self.column_checkBox.setObjectName("column_checkBox") self.column_checkBox.setObjectName("column_checkBox")
self.gridLayout.addWidget(self.column_checkBox, 0, 0, 1, 1) self.verticalLayout_6.addWidget(self.column_checkBox)
self.label = QtWidgets.QLabel(self.groupBox)
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.setObjectName("label")
self.gridLayout.addWidget(self.label, 0, 1, 1, 1)
self.label_7 = QtWidgets.QLabel(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.label_7.sizePolicy().hasHeightForWidth())
self.label_7.setSizePolicy(sizePolicy)
self.label_7.setObjectName("label_7")
self.gridLayout.addWidget(self.label_7, 0, 2, 1, 2)
self.y_lineedit = QtWidgets.QLineEdit(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.y_lineedit.sizePolicy().hasHeightForWidth())
self.y_lineedit.setSizePolicy(sizePolicy)
self.y_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
self.y_lineedit.setObjectName("y_lineedit")
self.gridLayout.addWidget(self.y_lineedit, 2, 3, 1, 1)
self.spectrum_radioButton = QtWidgets.QRadioButton(self.groupBox)
self.spectrum_radioButton.setObjectName("spectrum_radioButton")
self.buttonGroup.addButton(self.spectrum_radioButton)
self.gridLayout.addWidget(self.spectrum_radioButton, 3, 1, 1, 1)
self.x_label = QtWidgets.QLabel(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Preferred)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.x_label.sizePolicy().hasHeightForWidth())
self.x_label.setSizePolicy(sizePolicy)
self.x_label.setObjectName("x_label")
self.gridLayout.addWidget(self.x_label, 1, 2, 1, 1)
self.line_spinBox = QtWidgets.QSpinBox(self.groupBox) self.line_spinBox = QtWidgets.QSpinBox(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed) sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0) sizePolicy.setHorizontalStretch(0)
@ -122,17 +55,114 @@ class Ui_ascii_reader(object):
self.line_spinBox.setSizePolicy(sizePolicy) self.line_spinBox.setSizePolicy(sizePolicy)
self.line_spinBox.setMinimum(1) self.line_spinBox.setMinimum(1)
self.line_spinBox.setObjectName("line_spinBox") self.line_spinBox.setObjectName("line_spinBox")
self.gridLayout.addWidget(self.line_spinBox, 1, 0, 1, 1) self.verticalLayout_6.addWidget(self.line_spinBox)
self.label_6 = QtWidgets.QLabel(self.groupBox)
self.label_6.setObjectName("label_6")
self.verticalLayout_6.addWidget(self.label_6)
self.preview_spinBox = QtWidgets.QSpinBox(self.groupBox) self.preview_spinBox = QtWidgets.QSpinBox(self.groupBox)
self.preview_spinBox.setMinimum(1) self.preview_spinBox.setMinimum(1)
self.preview_spinBox.setProperty("value", 10) self.preview_spinBox.setProperty("value", 10)
self.preview_spinBox.setObjectName("preview_spinBox") self.preview_spinBox.setObjectName("preview_spinBox")
self.gridLayout.addWidget(self.preview_spinBox, 3, 0, 1, 1) self.verticalLayout_6.addWidget(self.preview_spinBox)
self.label_6 = QtWidgets.QLabel(self.groupBox) spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
self.label_6.setObjectName("label_6") self.verticalLayout_6.addItem(spacerItem)
self.gridLayout.addWidget(self.label_6, 2, 0, 1, 1) self.horizontalLayout_4.addLayout(self.verticalLayout_6)
self.verticalLayout_5 = QtWidgets.QVBoxLayout()
self.verticalLayout_5.setObjectName("verticalLayout_5")
self.label = QtWidgets.QLabel(self.groupBox)
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.setObjectName("label")
self.verticalLayout_5.addWidget(self.label)
self.pts_radioButton = QtWidgets.QRadioButton(self.groupBox)
self.pts_radioButton.setChecked(True)
self.pts_radioButton.setAutoExclusive(True)
self.pts_radioButton.setObjectName("pts_radioButton")
self.buttonGroup = QtWidgets.QButtonGroup(ascii_reader)
self.buttonGroup.setObjectName("buttonGroup")
self.buttonGroup.addButton(self.pts_radioButton)
self.verticalLayout_5.addWidget(self.pts_radioButton)
self.dsc_radioButton = QtWidgets.QRadioButton(self.groupBox)
self.dsc_radioButton.setObjectName("dsc_radioButton")
self.buttonGroup.addButton(self.dsc_radioButton)
self.verticalLayout_5.addWidget(self.dsc_radioButton)
self.FID_radioButton = QtWidgets.QRadioButton(self.groupBox)
self.FID_radioButton.setAutoExclusive(True)
self.FID_radioButton.setObjectName("FID_radioButton")
self.buttonGroup.addButton(self.FID_radioButton)
self.verticalLayout_5.addWidget(self.FID_radioButton)
self.spectrum_radioButton = QtWidgets.QRadioButton(self.groupBox)
self.spectrum_radioButton.setObjectName("spectrum_radioButton")
self.buttonGroup.addButton(self.spectrum_radioButton)
self.verticalLayout_5.addWidget(self.spectrum_radioButton)
self.bds_radioButton = QtWidgets.QRadioButton(self.groupBox)
self.bds_radioButton.setObjectName("bds_radioButton")
self.buttonGroup.addButton(self.bds_radioButton)
self.verticalLayout_5.addWidget(self.bds_radioButton)
self.horizontalLayout_4.addLayout(self.verticalLayout_5)
self.gridLayout_2 = QtWidgets.QGridLayout()
self.gridLayout_2.setObjectName("gridLayout_2")
self.deltay_lineEdit = QtWidgets.QLineEdit(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.deltay_lineEdit.sizePolicy().hasHeightForWidth())
self.deltay_lineEdit.setSizePolicy(sizePolicy)
self.deltay_lineEdit.setObjectName("deltay_lineEdit")
self.gridLayout_2.addWidget(self.deltay_lineEdit, 3, 1, 1, 1)
self.label_7 = QtWidgets.QLabel(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.Preferred)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.label_7.sizePolicy().hasHeightForWidth())
self.label_7.setSizePolicy(sizePolicy)
self.label_7.setObjectName("label_7")
self.gridLayout_2.addWidget(self.label_7, 0, 0, 1, 2)
self.y_lineedit = QtWidgets.QLineEdit(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.y_lineedit.sizePolicy().hasHeightForWidth())
self.y_lineedit.setSizePolicy(sizePolicy)
self.y_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
self.y_lineedit.setObjectName("y_lineedit")
self.gridLayout_2.addWidget(self.y_lineedit, 2, 1, 1, 1)
self.y_label = QtWidgets.QLabel(self.groupBox)
self.y_label.setObjectName("y_label")
self.gridLayout_2.addWidget(self.y_label, 2, 0, 1, 1)
self.x_lineedit = QtWidgets.QLineEdit(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.x_lineedit.sizePolicy().hasHeightForWidth())
self.x_lineedit.setSizePolicy(sizePolicy)
self.x_lineedit.setInputMethodHints(QtCore.Qt.ImhFormattedNumbersOnly|QtCore.Qt.ImhPreferNumbers)
self.x_lineedit.setObjectName("x_lineedit")
self.gridLayout_2.addWidget(self.x_lineedit, 1, 1, 1, 1)
self.label_5 = QtWidgets.QLabel(self.groupBox)
self.label_5.setObjectName("label_5")
self.gridLayout_2.addWidget(self.label_5, 3, 0, 1, 1)
self.x_label = QtWidgets.QLabel(self.groupBox)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Preferred)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.x_label.sizePolicy().hasHeightForWidth())
self.x_label.setSizePolicy(sizePolicy)
self.x_label.setObjectName("x_label")
self.gridLayout_2.addWidget(self.x_label, 1, 0, 1, 1)
spacerItem1 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
self.gridLayout_2.addItem(spacerItem1, 4, 1, 1, 1)
self.horizontalLayout_4.addLayout(self.gridLayout_2)
self.verticalLayout_3.addWidget(self.groupBox) self.verticalLayout_3.addWidget(self.groupBox)
self.groupBox_2 = QtWidgets.QGroupBox(self.tabWidgetPage1) self.groupBox_2 = QtWidgets.QGroupBox(self.tabWidgetPage1)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.MinimumExpanding)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.groupBox_2.sizePolicy().hasHeightForWidth())
self.groupBox_2.setSizePolicy(sizePolicy)
self.groupBox_2.setObjectName("groupBox_2") self.groupBox_2.setObjectName("groupBox_2")
self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.groupBox_2) self.verticalLayout_2 = QtWidgets.QVBoxLayout(self.groupBox_2)
self.verticalLayout_2.setContentsMargins(3, 3, 3, 3) self.verticalLayout_2.setContentsMargins(3, 3, 3, 3)
@ -215,24 +245,24 @@ class Ui_ascii_reader(object):
self.pushButton.setSizePolicy(sizePolicy) self.pushButton.setSizePolicy(sizePolicy)
self.pushButton.setObjectName("pushButton") self.pushButton.setObjectName("pushButton")
self.formLayout.setWidget(5, QtWidgets.QFormLayout.FieldRole, self.pushButton) self.formLayout.setWidget(5, QtWidgets.QFormLayout.FieldRole, self.pushButton)
spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding) spacerItem2 = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
self.formLayout.setItem(6, QtWidgets.QFormLayout.FieldRole, spacerItem) self.formLayout.setItem(6, QtWidgets.QFormLayout.FieldRole, spacerItem2)
self.horizontalLayout_3.addLayout(self.formLayout) self.horizontalLayout_3.addLayout(self.formLayout)
self.tabWidget.addTab(self.tabWidgetPage2, "") self.tabWidget.addTab(self.tabWidgetPage2, "")
self.verticalLayout.addWidget(self.tabWidget) self.verticalLayout.addWidget(self.tabWidget)
self.horizontalLayout = QtWidgets.QHBoxLayout() self.horizontalLayout = QtWidgets.QHBoxLayout()
self.horizontalLayout.setObjectName("horizontalLayout") self.horizontalLayout.setObjectName("horizontalLayout")
spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum) spacerItem3 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout.addItem(spacerItem1) self.horizontalLayout.addItem(spacerItem3)
self.verticalLayout.addLayout(self.horizontalLayout) self.verticalLayout.addLayout(self.horizontalLayout)
self.horizontalLayout_2 = QtWidgets.QHBoxLayout() self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1) self.horizontalLayout_2.setContentsMargins(-1, 0, -1, -1)
self.horizontalLayout_2.setObjectName("horizontalLayout_2") self.horizontalLayout_2.setObjectName("horizontalLayout_2")
spacerItem4 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_2.addItem(spacerItem4)
self.skippy_checkbox = QtWidgets.QCheckBox(ascii_reader) self.skippy_checkbox = QtWidgets.QCheckBox(ascii_reader)
self.skippy_checkbox.setObjectName("skippy_checkbox") self.skippy_checkbox.setObjectName("skippy_checkbox")
self.horizontalLayout_2.addWidget(self.skippy_checkbox) self.horizontalLayout_2.addWidget(self.skippy_checkbox)
spacerItem2 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_2.addItem(spacerItem2)
self.verticalLayout.addLayout(self.horizontalLayout_2) self.verticalLayout.addLayout(self.horizontalLayout_2)
self.buttonbox = QtWidgets.QDialogButtonBox(ascii_reader) self.buttonbox = QtWidgets.QDialogButtonBox(ascii_reader)
self.buttonbox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok) self.buttonbox.setStandardButtons(QtWidgets.QDialogButtonBox.Apply|QtWidgets.QDialogButtonBox.Cancel|QtWidgets.QDialogButtonBox.Ok)
@ -243,18 +273,8 @@ class Ui_ascii_reader(object):
self.tabWidget.setCurrentIndex(0) self.tabWidget.setCurrentIndex(0)
self.buttonbox.rejected.connect(ascii_reader.close) # type: ignore self.buttonbox.rejected.connect(ascii_reader.close) # type: ignore
QtCore.QMetaObject.connectSlotsByName(ascii_reader) QtCore.QMetaObject.connectSlotsByName(ascii_reader)
ascii_reader.setTabOrder(self.tabWidget, self.column_checkBox) ascii_reader.setTabOrder(self.tabWidget, self.ascii_table)
ascii_reader.setTabOrder(self.column_checkBox, self.line_spinBox) ascii_reader.setTabOrder(self.ascii_table, self.delay_textfield)
ascii_reader.setTabOrder(self.line_spinBox, self.preview_spinBox)
ascii_reader.setTabOrder(self.preview_spinBox, self.pts_radioButton)
ascii_reader.setTabOrder(self.pts_radioButton, self.FID_radioButton)
ascii_reader.setTabOrder(self.FID_radioButton, self.spectrum_radioButton)
ascii_reader.setTabOrder(self.spectrum_radioButton, self.x_lineedit)
ascii_reader.setTabOrder(self.x_lineedit, self.y_lineedit)
ascii_reader.setTabOrder(self.y_lineedit, self.deltay_lineEdit)
ascii_reader.setTabOrder(self.deltay_lineEdit, self.ascii_table)
ascii_reader.setTabOrder(self.ascii_table, self.skippy_checkbox)
ascii_reader.setTabOrder(self.skippy_checkbox, self.delay_textfield)
ascii_reader.setTabOrder(self.delay_textfield, self.delay_lineedit) ascii_reader.setTabOrder(self.delay_textfield, self.delay_lineedit)
ascii_reader.setTabOrder(self.delay_lineedit, self.start_lineedit) ascii_reader.setTabOrder(self.delay_lineedit, self.start_lineedit)
ascii_reader.setTabOrder(self.start_lineedit, self.end_lineedit) ascii_reader.setTabOrder(self.start_lineedit, self.end_lineedit)
@ -267,19 +287,21 @@ class Ui_ascii_reader(object):
_translate = QtCore.QCoreApplication.translate _translate = QtCore.QCoreApplication.translate
ascii_reader.setWindowTitle(_translate("ascii_reader", "Read text file")) ascii_reader.setWindowTitle(_translate("ascii_reader", "Read text file"))
self.groupBox.setTitle(_translate("ascii_reader", "Options")) self.groupBox.setTitle(_translate("ascii_reader", "Options"))
self.FID_radioButton.setText(_translate("ascii_reader", "FID"))
self.x_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which column is used as x-value.</p></body></html>"))
self.y_label.setText(_translate("ascii_reader", "y"))
self.pts_radioButton.setText(_translate("ascii_reader", "Points"))
self.label_5.setText(_translate("ascii_reader", "<html><head/><body><p>Δy</p></body></html>"))
self.column_checkBox.setText(_translate("ascii_reader", "Column name")) self.column_checkBox.setText(_translate("ascii_reader", "Column name"))
self.label.setText(_translate("ascii_reader", "Import as"))
self.label_7.setText(_translate("ascii_reader", "Use columns as"))
self.y_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which columns are read for y-values. (\'Points\': Every number creates a new data set;\'FID\'/\'Spectrum\': Numbers at even positions are used for real parts, at odd positions for imaginary parts.)</p></body></html>"))
self.spectrum_radioButton.setText(_translate("ascii_reader", "Spectrum"))
self.x_label.setText(_translate("ascii_reader", "x"))
self.line_spinBox.setPrefix(_translate("ascii_reader", "header line ")) self.line_spinBox.setPrefix(_translate("ascii_reader", "header line "))
self.label_6.setText(_translate("ascii_reader", "Preview length")) self.label_6.setText(_translate("ascii_reader", "Preview length"))
self.label.setText(_translate("ascii_reader", "Import as"))
self.pts_radioButton.setText(_translate("ascii_reader", "Points"))
self.dsc_radioButton.setText(_translate("ascii_reader", "DSC"))
self.FID_radioButton.setText(_translate("ascii_reader", "FID"))
self.spectrum_radioButton.setText(_translate("ascii_reader", "Spectrum"))
self.bds_radioButton.setText(_translate("ascii_reader", "BDS"))
self.label_7.setText(_translate("ascii_reader", "Use columns as"))
self.y_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which columns are read for y-values. (\'Points\': Every number creates a new data set;\'FID\'/\'Spectrum\': Numbers at even positions are used for real parts, at odd positions for imaginary parts.)</p></body></html>"))
self.y_label.setText(_translate("ascii_reader", "y"))
self.x_lineedit.setToolTip(_translate("ascii_reader", "<html><head/><body><p>Specify which column is used as x-value.</p></body></html>"))
self.label_5.setText(_translate("ascii_reader", "<html><head/><body><p>Δy</p></body></html>"))
self.x_label.setText(_translate("ascii_reader", "x"))
self.groupBox_2.setTitle(_translate("ascii_reader", "Preview")) self.groupBox_2.setTitle(_translate("ascii_reader", "Preview"))
self.tabWidget.setTabText(self.tabWidget.indexOf(self.tabWidgetPage1), _translate("ascii_reader", "Data")) self.tabWidget.setTabText(self.tabWidget.indexOf(self.tabWidgetPage1), _translate("ascii_reader", "Data"))
self.label_2.setText(_translate("ascii_reader", "Number of delays")) self.label_2.setText(_translate("ascii_reader", "Number of delays"))

28
src/gui_qt/_py/basewindow.py
View File

@ -2,7 +2,7 @@
# Form implementation generated from reading ui file 'src/resources/_ui/basewindow.ui' # Form implementation generated from reading ui file 'src/resources/_ui/basewindow.ui'
# #
# Created by: PyQt5 UI code generator 5.15.2 # Created by: PyQt5 UI code generator 5.15.9
# #
# WARNING: Any manual changes made to this file will be lost when pyuic5 is # WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing. # run again. Do not edit this file unless you know what you are doing.
@ -64,6 +64,9 @@ class Ui_BaseWindow(object):
icon5 = QtGui.QIcon() icon5 = QtGui.QIcon()
icon5.addPixmap(QtGui.QPixmap(":/eval_t1_dock"), QtGui.QIcon.Normal, QtGui.QIcon.Off) icon5.addPixmap(QtGui.QPixmap(":/eval_t1_dock"), QtGui.QIcon.Normal, QtGui.QIcon.Off)
self.tabWidget.addTab(self.t1tauwidget, icon5, "") self.tabWidget.addTab(self.t1tauwidget, icon5, "")
self.drawingswidget = DrawingsWidget()
self.drawingswidget.setObjectName("drawingswidget")
self.tabWidget.addTab(self.drawingswidget, "")
self.integralwidget = IntegralWidget() self.integralwidget = IntegralWidget()
self.integralwidget.setObjectName("integralwidget") self.integralwidget.setObjectName("integralwidget")
self.tabWidget.addTab(self.integralwidget, "") self.tabWidget.addTab(self.integralwidget, "")
@ -72,7 +75,7 @@ class Ui_BaseWindow(object):
self.horizontalLayout.addWidget(self.splitter) self.horizontalLayout.addWidget(self.splitter)
BaseWindow.setCentralWidget(self.centralwidget) BaseWindow.setCentralWidget(self.centralwidget)
self.menubar = QtWidgets.QMenuBar(BaseWindow) self.menubar = QtWidgets.QMenuBar(BaseWindow)
self.menubar.setGeometry(QtCore.QRect(0, 0, 1386, 22)) self.menubar.setGeometry(QtCore.QRect(0, 0, 1386, 20))
self.menubar.setObjectName("menubar") self.menubar.setObjectName("menubar")
self.menuFile = QtWidgets.QMenu(self.menubar) self.menuFile = QtWidgets.QMenu(self.menubar)
self.menuFile.setObjectName("menuFile") self.menuFile.setObjectName("menuFile")
@ -114,6 +117,8 @@ class Ui_BaseWindow(object):
self.menuStuff = QtWidgets.QMenu(self.menubar) self.menuStuff = QtWidgets.QMenu(self.menubar)
self.menuStuff.setTitle("") self.menuStuff.setTitle("")
self.menuStuff.setObjectName("menuStuff") self.menuStuff.setObjectName("menuStuff")
self.menuDSC = QtWidgets.QMenu(self.menubar)
self.menuDSC.setObjectName("menuDSC")
BaseWindow.setMenuBar(self.menubar) BaseWindow.setMenuBar(self.menubar)
self.toolBar = QtWidgets.QToolBar(BaseWindow) self.toolBar = QtWidgets.QToolBar(BaseWindow)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed) sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Preferred, QtWidgets.QSizePolicy.Fixed)
@ -353,6 +358,8 @@ class Ui_BaseWindow(object):
self.actionUpdate.setObjectName("actionUpdate") self.actionUpdate.setObjectName("actionUpdate")
self.actionMine = QtWidgets.QAction(BaseWindow) self.actionMine = QtWidgets.QAction(BaseWindow)
self.actionMine.setObjectName("actionMine") self.actionMine.setObjectName("actionMine")
self.action_draw_object = QtWidgets.QAction(BaseWindow)
self.action_draw_object.setObjectName("action_draw_object")
self.actionBugs = QtWidgets.QAction(BaseWindow) self.actionBugs = QtWidgets.QAction(BaseWindow)
self.actionBugs.setObjectName("actionBugs") self.actionBugs.setObjectName("actionBugs")
self.actionShow_error_log = QtWidgets.QAction(BaseWindow) self.actionShow_error_log = QtWidgets.QAction(BaseWindow)
@ -361,6 +368,10 @@ class Ui_BaseWindow(object):
self.actionCreate_starter.setObjectName("actionCreate_starter") self.actionCreate_starter.setObjectName("actionCreate_starter")
self.actionAbout = QtWidgets.QAction(BaseWindow) self.actionAbout = QtWidgets.QAction(BaseWindow)
self.actionAbout.setObjectName("actionAbout") self.actionAbout.setObjectName("actionAbout")
self.actionTNMH_model = QtWidgets.QAction(BaseWindow)
self.actionTNMH_model.setObjectName("actionTNMH_model")
self.actionBinning = QtWidgets.QAction(BaseWindow)
self.actionBinning.setObjectName("actionBinning")
self.menuSave.addAction(self.actionSave) self.menuSave.addAction(self.actionSave)
self.menuSave.addAction(self.actionExportGraphic) self.menuSave.addAction(self.actionExportGraphic)
self.menuSave.addAction(self.action_save_fit_parameter) self.menuSave.addAction(self.action_save_fit_parameter)
@ -404,6 +415,7 @@ class Ui_BaseWindow(object):
self.menuExtra.addSeparator() self.menuExtra.addSeparator()
self.menuExtra.addAction(self.menuNormalize.menuAction()) self.menuExtra.addAction(self.menuNormalize.menuAction())
self.menuExtra.addAction(self.actionInterpolation) self.menuExtra.addAction(self.actionInterpolation)
self.menuExtra.addAction(self.actionBinning)
self.menuExtra.addAction(self.actionRunning_values) self.menuExtra.addAction(self.actionRunning_values)
self.menuExtra.addAction(self.actionShift) self.menuExtra.addAction(self.actionShift)
self.menuExtra.addSeparator() self.menuExtra.addSeparator()
@ -441,6 +453,7 @@ class Ui_BaseWindow(object):
self.menuWindow.addSeparator() self.menuWindow.addSeparator()
self.menuWindow.addAction(self.actionRefresh) self.menuWindow.addAction(self.actionRefresh)
self.menuWindow.addSeparator() self.menuWindow.addSeparator()
self.menuWindow.addAction(self.action_draw_object)
self.menuNMR.addAction(self.t1action) self.menuNMR.addAction(self.t1action)
self.menuNMR.addAction(self.actionCalculateT1) self.menuNMR.addAction(self.actionCalculateT1)
self.menuNMR.addAction(self.action_coup_calc) self.menuNMR.addAction(self.action_coup_calc)
@ -456,6 +469,7 @@ class Ui_BaseWindow(object):
self.menuStuff.addAction(self.actionLife) self.menuStuff.addAction(self.actionLife)
self.menuStuff.addAction(self.actionTetris) self.menuStuff.addAction(self.actionTetris)
self.menuStuff.addAction(self.actionMine) self.menuStuff.addAction(self.actionMine)
self.menuDSC.addAction(self.actionTNMH_model)
self.menubar.addAction(self.menuFile.menuAction()) self.menubar.addAction(self.menuFile.menuAction())
self.menubar.addAction(self.menuWindow.menuAction()) self.menubar.addAction(self.menuWindow.menuAction())
self.menubar.addAction(self.menuData.menuAction()) self.menubar.addAction(self.menuData.menuAction())
@ -464,6 +478,7 @@ class Ui_BaseWindow(object):
self.menubar.addAction(self.menuFit.menuAction()) self.menubar.addAction(self.menuFit.menuAction())
self.menubar.addAction(self.menuNMR.menuAction()) self.menubar.addAction(self.menuNMR.menuAction())
self.menubar.addAction(self.menuBDS.menuAction()) self.menubar.addAction(self.menuBDS.menuAction())
self.menubar.addAction(self.menuDSC.menuAction())
self.menubar.addAction(self.menuOptions.menuAction()) self.menubar.addAction(self.menuOptions.menuAction())
self.menubar.addAction(self.menuHelp.menuAction()) self.menubar.addAction(self.menuHelp.menuAction())
self.menubar.addAction(self.menuStuff.menuAction()) self.menubar.addAction(self.menuStuff.menuAction())
@ -487,7 +502,7 @@ class Ui_BaseWindow(object):
self.retranslateUi(BaseWindow) self.retranslateUi(BaseWindow)
self.tabWidget.setCurrentIndex(0) self.tabWidget.setCurrentIndex(0)
self.action_close.triggered.connect(BaseWindow.close) self.action_close.triggered.connect(BaseWindow.close) # type: ignore
QtCore.QMetaObject.connectSlotsByName(BaseWindow) QtCore.QMetaObject.connectSlotsByName(BaseWindow)
def retranslateUi(self, BaseWindow): def retranslateUi(self, BaseWindow):
@ -499,6 +514,7 @@ class Ui_BaseWindow(object):
self.tabWidget.setTabText(self.tabWidget.indexOf(self.editsignalwidget), _translate("BaseWindow", "Signals")) self.tabWidget.setTabText(self.tabWidget.indexOf(self.editsignalwidget), _translate("BaseWindow", "Signals"))
self.tabWidget.setTabText(self.tabWidget.indexOf(self.ptsselectwidget), _translate("BaseWindow", "Pick points")) self.tabWidget.setTabText(self.tabWidget.indexOf(self.ptsselectwidget), _translate("BaseWindow", "Pick points"))
self.tabWidget.setTabText(self.tabWidget.indexOf(self.t1tauwidget), _translate("BaseWindow", "SLR")) self.tabWidget.setTabText(self.tabWidget.indexOf(self.t1tauwidget), _translate("BaseWindow", "SLR"))
self.tabWidget.setTabText(self.tabWidget.indexOf(self.drawingswidget), _translate("BaseWindow", "Drawings"))
self.tabWidget.setTabText(self.tabWidget.indexOf(self.integralwidget), _translate("BaseWindow", "Integrate")) self.tabWidget.setTabText(self.tabWidget.indexOf(self.integralwidget), _translate("BaseWindow", "Integrate"))
self.menuFile.setTitle(_translate("BaseWindow", "&File")) self.menuFile.setTitle(_translate("BaseWindow", "&File"))
self.menuSave.setTitle(_translate("BaseWindow", "&Save...")) self.menuSave.setTitle(_translate("BaseWindow", "&Save..."))
@ -515,6 +531,7 @@ class Ui_BaseWindow(object):
self.menuNMR.setTitle(_translate("BaseWindow", "NMR")) self.menuNMR.setTitle(_translate("BaseWindow", "NMR"))
self.menuBDS.setTitle(_translate("BaseWindow", "BDS")) self.menuBDS.setTitle(_translate("BaseWindow", "BDS"))
self.menuSpectrum.setTitle(_translate("BaseWindow", "Spectrum")) self.menuSpectrum.setTitle(_translate("BaseWindow", "Spectrum"))
self.menuDSC.setTitle(_translate("BaseWindow", "DSC"))
self.toolBar.setWindowTitle(_translate("BaseWindow", "Main")) self.toolBar.setWindowTitle(_translate("BaseWindow", "Main"))
self.toolbar_edit.setWindowTitle(_translate("BaseWindow", "Math")) self.toolbar_edit.setWindowTitle(_translate("BaseWindow", "Math"))
self.toolBar_nmr.setWindowTitle(_translate("BaseWindow", "NMR")) self.toolBar_nmr.setWindowTitle(_translate("BaseWindow", "NMR"))
@ -567,6 +584,7 @@ class Ui_BaseWindow(object):
self.actionFit_parameter_saving.setText(_translate("BaseWindow", "Fit parameter saving...")) self.actionFit_parameter_saving.setText(_translate("BaseWindow", "Fit parameter saving..."))
self.actionShow_fit_parameter.setText(_translate("BaseWindow", "Parameter...")) self.actionShow_fit_parameter.setText(_translate("BaseWindow", "Parameter..."))
self.actionSkip_points.setText(_translate("BaseWindow", "Skip points...")) self.actionSkip_points.setText(_translate("BaseWindow", "Skip points..."))
self.actionGuide_lines.setText(_translate("BaseWindow", "Draw lines..."))
self.actionMaximize.setText(_translate("BaseWindow", "Maximize")) self.actionMaximize.setText(_translate("BaseWindow", "Maximize"))
self.actionTile.setText(_translate("BaseWindow", "Tile windows")) self.actionTile.setText(_translate("BaseWindow", "Tile windows"))
self.actionTileVertical.setText(_translate("BaseWindow", "Tile windows vertically")) self.actionTileVertical.setText(_translate("BaseWindow", "Tile windows vertically"))
@ -614,15 +632,19 @@ class Ui_BaseWindow(object):
self.actionTetris.setText(_translate("BaseWindow", "Not Tetris")) self.actionTetris.setText(_translate("BaseWindow", "Not Tetris"))
self.actionUpdate.setText(_translate("BaseWindow", "Look for updates")) self.actionUpdate.setText(_translate("BaseWindow", "Look for updates"))
self.actionMine.setText(_translate("BaseWindow", "Mine")) self.actionMine.setText(_translate("BaseWindow", "Mine"))
self.action_draw_object.setText(_translate("BaseWindow", "Draw objects..."))
self.actionBugs.setText(_translate("BaseWindow", "Bugs! Problems! Wishes!")) self.actionBugs.setText(_translate("BaseWindow", "Bugs! Problems! Wishes!"))
self.actionShow_error_log.setText(_translate("BaseWindow", "Show error log")) self.actionShow_error_log.setText(_translate("BaseWindow", "Show error log"))
self.actionCreate_starter.setText(_translate("BaseWindow", "Create starter..")) self.actionCreate_starter.setText(_translate("BaseWindow", "Create starter.."))
self.actionAbout.setText(_translate("BaseWindow", "About...")) self.actionAbout.setText(_translate("BaseWindow", "About..."))
self.actionTNMH_model.setText(_translate("BaseWindow", "Tg determination,,,"))
self.actionBinning.setText(_translate("BaseWindow", "Binning..."))
from ..data.datawidget.datawidget import DataWidget from ..data.datawidget.datawidget import DataWidget
from ..data.integral_widget import IntegralWidget from ..data.integral_widget import IntegralWidget
from ..data.point_select import PointSelectWidget from ..data.point_select import PointSelectWidget
from ..data.signaledit.editsignalwidget import EditSignalWidget from ..data.signaledit.editsignalwidget import EditSignalWidget
from ..data.valueeditwidget import ValueEditWidget from ..data.valueeditwidget import ValueEditWidget
from ..fit.fitwindow import QFitDialog from ..fit.fitwindow import QFitDialog
from ..graphs.drawings import DrawingsWidget
from ..lib.mdiarea import MdiAreaTile from ..lib.mdiarea import MdiAreaTile
from ..nmr.t1widget import QT1Widget from ..nmr.t1widget import QT1Widget

190
src/gui_qt/_py/tnmh_dialog.py Normal file
View File

@ -0,0 +1,190 @@
# -*- coding: utf-8 -*-
# Form implementation generated from reading ui file 'src/resources/_ui/tnmh_dialog.ui'
#
# Created by: PyQt5 UI code generator 5.15.9
#
# WARNING: Any manual changes made to this file will be lost when pyuic5 is
# run again. Do not edit this file unless you know what you are doing.
from PyQt5 import QtCore, QtGui, QtWidgets
class Ui_Dialog(object):
def setupUi(self, Dialog):
Dialog.setObjectName("Dialog")
Dialog.resize(1042, 683)
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.Close|QtWidgets.QDialogButtonBox.Save)
self.buttonBox.setObjectName("buttonBox")
self.gridLayout.addWidget(self.buttonBox, 5, 1, 1, 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)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.listWidget.sizePolicy().hasHeightForWidth())
self.listWidget.setSizePolicy(sizePolicy)
self.listWidget.setObjectName("listWidget")
self.verticalLayout.addWidget(self.listWidget)
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.addWidget(self.label)
self.tg_value_label = QtWidgets.QLabel(Dialog)
self.tg_value_label.setText("")
self.tg_value_label.setObjectName("tg_value_label")
self.verticalLayout.addWidget(self.tg_value_label)
self.label_4 = QtWidgets.QLabel(Dialog)
self.label_4.setObjectName("label_4")
self.verticalLayout.addWidget(self.label_4)
self.label_5 = QtWidgets.QLabel(Dialog)
self.label_5.setText("")
self.label_5.setObjectName("label_5")
self.verticalLayout.addWidget(self.label_5)
self.gridLayout.addLayout(self.verticalLayout, 0, 0, 5, 1)
self.stackedWidget = QtWidgets.QStackedWidget(Dialog)
self.stackedWidget.setFrameShape(QtWidgets.QFrame.StyledPanel)
self.stackedWidget.setFrameShadow(QtWidgets.QFrame.Raised)
self.stackedWidget.setObjectName("stackedWidget")
self.stackedWidgetPage1 = QtWidgets.QWidget()
self.stackedWidgetPage1.setObjectName("stackedWidgetPage1")
self.gridLayout_3 = QtWidgets.QGridLayout(self.stackedWidgetPage1)
self.gridLayout_3.setObjectName("gridLayout_3")
self.hodge_selection = CheckCombobox(self.stackedWidgetPage1)
self.hodge_selection.setObjectName("hodge_selection")
self.hodge_selection.addItem("")
self.hodge_selection.addItem("")
self.hodge_selection.addItem("")
self.hodge_selection.addItem("")
self.gridLayout_3.addWidget(self.hodge_selection, 4, 2, 1, 1)
self.tau_plot = PlotWidget(self.stackedWidgetPage1)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.MinimumExpanding)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.tau_plot.sizePolicy().hasHeightForWidth())
self.tau_plot.setSizePolicy(sizePolicy)
self.tau_plot.setObjectName("tau_plot")
self.gridLayout_3.addWidget(self.tau_plot, 0, 0, 7, 1)
self.tg_export_check = QtWidgets.QCheckBox(self.stackedWidgetPage1)
self.tg_export_check.setChecked(True)
self.tg_export_check.setObjectName("tg_export_check")
self.gridLayout_3.addWidget(self.tg_export_check, 2, 1, 1, 1)
self.tglines_export_check = QtWidgets.QCheckBox(self.stackedWidgetPage1)
self.tglines_export_check.setChecked(True)
self.tglines_export_check.setObjectName("tglines_export_check")
self.gridLayout_3.addWidget(self.tglines_export_check, 2, 2, 1, 1)
spacerItem = QtWidgets.QSpacerItem(20, 40, QtWidgets.QSizePolicy.Minimum, QtWidgets.QSizePolicy.Expanding)
self.gridLayout_3.addItem(spacerItem, 6, 2, 1, 1)
self.new_graph_tau_combo = QtWidgets.QComboBox(self.stackedWidgetPage1)
self.new_graph_tau_combo.setObjectName("new_graph_tau_combo")
self.gridLayout_3.addWidget(self.new_graph_tau_combo, 5, 2, 1, 1)
self.label_6 = QtWidgets.QLabel(self.stackedWidgetPage1)
self.label_6.setObjectName("label_6")
self.gridLayout_3.addWidget(self.label_6, 4, 1, 1, 1)
self.new_graph_tau_check = QtWidgets.QCheckBox(self.stackedWidgetPage1)
self.new_graph_tau_check.setChecked(True)
self.new_graph_tau_check.setObjectName("new_graph_tau_check")
self.gridLayout_3.addWidget(self.new_graph_tau_check, 5, 1, 1, 1)
self.line = QtWidgets.QFrame(self.stackedWidgetPage1)
self.line.setFrameShape(QtWidgets.QFrame.HLine)
self.line.setFrameShadow(QtWidgets.QFrame.Sunken)
self.line.setObjectName("line")
self.gridLayout_3.addWidget(self.line, 3, 1, 1, 2)
self.stackedWidget.addWidget(self.stackedWidgetPage1)
self.page = QtWidgets.QWidget()
self.page.setObjectName("page")
self.gridLayout_2 = QtWidgets.QGridLayout(self.page)
self.gridLayout_2.setObjectName("gridLayout_2")
self.horizontalLayout = QtWidgets.QHBoxLayout()
self.horizontalLayout.setObjectName("horizontalLayout")
self.label_2 = QtWidgets.QLabel(self.page)
self.label_2.setObjectName("label_2")
self.horizontalLayout.addWidget(self.label_2)
self.comboBox = QtWidgets.QComboBox(self.page)
self.comboBox.setObjectName("comboBox")
self.comboBox.addItem("")
self.comboBox.addItem("")
self.comboBox.addItem("")
self.comboBox.addItem("")
self.comboBox.addItem("")
self.horizontalLayout.addWidget(self.comboBox)
self.gridLayout_2.addLayout(self.horizontalLayout, 1, 1, 1, 1)
self.pushButton_3 = QtWidgets.QPushButton(self.page)
self.pushButton_3.setObjectName("pushButton_3")
self.gridLayout_2.addWidget(self.pushButton_3, 2, 1, 1, 1)
self.graphicsView_2 = PlotWidget(self.page)
self.graphicsView_2.setObjectName("graphicsView_2")
self.gridLayout_2.addWidget(self.graphicsView_2, 0, 0, 3, 1)
self.stackedWidget.addWidget(self.page)
self.gridLayout.addWidget(self.stackedWidget, 4, 1, 1, 1)
self.dsc_plot = PlotWidget(Dialog)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.MinimumExpanding, QtWidgets.QSizePolicy.MinimumExpanding)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.dsc_plot.sizePolicy().hasHeightForWidth())
self.dsc_plot.setSizePolicy(sizePolicy)
self.dsc_plot.setObjectName("dsc_plot")
self.gridLayout.addWidget(self.dsc_plot, 0, 1, 1, 1)
self.horizontalLayout_2 = QtWidgets.QHBoxLayout()
self.horizontalLayout_2.setObjectName("horizontalLayout_2")
self.calctg_button = QtWidgets.QPushButton(Dialog)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.calctg_button.sizePolicy().hasHeightForWidth())
self.calctg_button.setSizePolicy(sizePolicy)
self.calctg_button.setObjectName("calctg_button")
self.horizontalLayout_2.addWidget(self.calctg_button)
self.pushButton_2 = QtWidgets.QPushButton(Dialog)
sizePolicy = QtWidgets.QSizePolicy(QtWidgets.QSizePolicy.Maximum, QtWidgets.QSizePolicy.Fixed)
sizePolicy.setHorizontalStretch(0)
sizePolicy.setVerticalStretch(0)
sizePolicy.setHeightForWidth(self.pushButton_2.sizePolicy().hasHeightForWidth())
self.pushButton_2.setSizePolicy(sizePolicy)
self.pushButton_2.setObjectName("pushButton_2")
self.horizontalLayout_2.addWidget(self.pushButton_2)
spacerItem1 = QtWidgets.QSpacerItem(40, 20, QtWidgets.QSizePolicy.Expanding, QtWidgets.QSizePolicy.Minimum)
self.horizontalLayout_2.addItem(spacerItem1)
self.gridLayout.addLayout(self.horizontalLayout_2, 2, 1, 1, 1)
self.retranslateUi(Dialog)
self.stackedWidget.setCurrentIndex(0)
self.buttonBox.accepted.connect(Dialog.accept) # type: ignore
self.buttonBox.rejected.connect(Dialog.reject) # type: ignore
QtCore.QMetaObject.connectSlotsByName(Dialog)
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", "<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.hodge_selection.setItemText(0, _translate("Dialog", "Onset"))
self.hodge_selection.setItemText(1, _translate("Dialog", "Midpoint"))
self.hodge_selection.setItemText(2, _translate("Dialog", "End"))
self.hodge_selection.setItemText(3, _translate("Dialog", "Inflection"))
self.tg_export_check.setText(_translate("Dialog", "Export Tg"))
self.tglines_export_check.setText(_translate("Dialog", "Export lines"))
self.label_6.setText(_translate("Dialog", "Hodge:"))
self.new_graph_tau_check.setText(_translate("Dialog", "New graph"))
self.label_2.setText(_translate("Dialog", "Tg for TNMH"))
self.comboBox.setItemText(0, _translate("Dialog", "Fictive"))
self.comboBox.setItemText(1, _translate("Dialog", "Onset"))
self.comboBox.setItemText(2, _translate("Dialog", "Midpoint"))
self.comboBox.setItemText(3, _translate("Dialog", "End"))
self.comboBox.setItemText(4, _translate("Dialog", "Inflection"))
self.pushButton_3.setText(_translate("Dialog", "Fit TNMH model"))
self.calctg_button.setText(_translate("Dialog", "Calculate Tg"))
self.pushButton_2.setText(_translate("Dialog", "Calculate fictive Cp"))
from ..lib.forms import CheckCombobox
from pyqtgraph import PlotWidget

10
src/gui_qt/data/container.py
View File

@ -317,7 +317,7 @@ class ExperimentContainer(QtCore.QObject):
if mode in ['imag', 'all'] and self.plot_imag is not None: if mode in ['imag', 'all'] and self.plot_imag is not None:
self.plot_imag.set_color(color, symbol=symbol, line=line) self.plot_imag.set_color(color, symbol=symbol, line=line)
def setSymbol(self, symbol=None, color=None, size=None, mode='real'): def setSymbol(self, *, symbol=None, color=None, size=None, mode='real'):
if mode in ['real', 'all']: if mode in ['real', 'all']:
self.plot_real.set_symbol(symbol=symbol, size=size, color=color) self.plot_real.set_symbol(symbol=symbol, size=size, color=color)
if color is not None and self.plot_error is not None and self.plot_real.symbol != SymbolStyle.No: if color is not None and self.plot_error is not None and self.plot_real.symbol != SymbolStyle.No:
@ -329,7 +329,7 @@ class ExperimentContainer(QtCore.QObject):
else: else:
print('Updating symbol failed for ' + str(self.id)) print('Updating symbol failed for ' + str(self.id))
def setLine(self, width=None, style=None, color=None, mode='real'): def setLine(self, *, width=None, style=None, color=None, mode='real'):
if mode in ['real', 'all']: if mode in ['real', 'all']:
self.plot_real.set_line(width=width, style=style, color=color) self.plot_real.set_line(width=width, style=style, color=color)
if color is not None and self.plot_error is not None and self.plot_real.symbol == SymbolStyle.No: if color is not None and self.plot_error is not None and self.plot_real.symbol == SymbolStyle.No:
@ -480,6 +480,12 @@ class ExperimentContainer(QtCore.QObject):
return new_data return new_data
def binning(self, digits: float):
new_data = self.copy(full=True)
new_data.data = self._data.binning(value=digits)
return new_data
class PointContainer(ExperimentContainer): class PointContainer(ExperimentContainer):
symbols = symbolcycle() symbols = symbolcycle()

299
src/gui_qt/dsc/glass_dialog.py Normal file
View File

@ -0,0 +1,299 @@
import pprint
from itertools import cycle
from numpy import array, nan, isnan
from pyqtgraph import mkPen, mkBrush, LegendItem
from nmreval.dsc.hodge import tau_hodge
from nmreval.lib.colors import Tab10
from ..Qt import QtWidgets, QtCore
from .._py.tnmh_dialog import Ui_Dialog
from ..lib.pg_objects import PlotItem, RegionItem
from nmreval.data import DSC, Points
class TgCalculator(QtWidgets.QDialog, Ui_Dialog):
newTg = QtCore.pyqtSignal(dict, list, str)
def __init__(self, management, parent=None):
super().__init__(parent=parent)
self.setupUi(self)
self._management = management
self._colors = cycle(Tab10)
self._dsc = {}
self._plots = {}
self._tg_value = {}
self._fit = {}
self._lines = {}
self._hodge = {
'onset': (PlotItem(x=[], y=[], pen=None, symbol='o', symbolBrush=Tab10.TabBlue.rgb(), name='Onset'), None),
'midpoint': (PlotItem(x=[], y=[], pen=None, symbol='s', symbolBrush=Tab10.TabOrange.rgb(), name='Midpoint'), None),
'end': (PlotItem(x=[], y=[], pen=None, symbol='t', symbolBrush=Tab10.TabGreen.rgb(), name='End'), None),
'inflection': (PlotItem(x=[], y=[], pen=None, symbol='d', symbolBrush=Tab10.TabRed.rgb(), name='Inflection'), None),
# 'fictive': PlotItem(x=[], y=[], pen=None, symbol='t1', symbolBrush=Tab10.TabPurple.rgb(), name='Fictive'),
# 'TNMH': PlotItem(x=[], y=[], pen=None, symbol='star', symbolBrush=Tab10.TabPurple.rgb(), name='TNMH'),
}
self.tau_plot.getPlotItem().addLegend()
for plt, _ in self._hodge.values():
self.tau_plot.addItem(plt)
self.tau_plot.setLogMode(y=True)
self.pushButton_2.hide()
self.label_4.hide()
self.label_5.hide()
self.limits = RegionItem(), RegionItem()
for lim in self.limits:
self.dsc_plot.addItem(lim)
self._limitless = True
self.add_sets()
self.listWidget.itemClicked.connect(self.show_tg_values)
self.new_graph_tau_combo.setEnabled(False)
self.new_graph_tau_check.stateChanged.connect(lambda state: self.new_graph_tau_combo.setEnabled(not bool(state)))
def __call__(self):
self.clear()
self._colors = cycle(Tab10)
self.add_sets()
return self
def clear(self):
self.listWidget.clear()
for plots in self._plots.values():
for val in plots:
self.dsc_plot.removeItem(val)
self.graphicsView_2.removeItem(val)
for key, plt in self._hodge.items():
plt[0].setData(x=[], y=[])
self._hodge[key] = (plt[0], None)
self._dsc = {}
self._plots = {}
self._tg_value = {}
self._lines = {}
self._fit = {}
def add_sets(self):
self.new_graph_tau_combo.clear()
for graphs in self._management.graphs.list():
self.new_graph_tau_combo.addItem(graphs[1], userData=graphs[0])
min_x = 10_000_000
max_x = -10_000_000
for (key, name), c in zip(self._management.active_sets, self._colors):
data = self._management[key].data
if not isinstance(data, DSC):
continue
min_x = min(min_x, data.x.min())
max_x = max(max_x, data.x.max())
item = QtWidgets.QListWidgetItem(name)
item.setCheckState(QtCore.Qt.Checked)
item.setData(QtCore.Qt.UserRole, key)
item.setForeground(mkBrush(c.rgb()))
self.listWidget.addItem(item)
self._dsc[key] = (data, None)
data_plot = PlotItem(x=data.x, y=data.y, pen=mkPen(c.rgb()))
self.dsc_plot.addItem(data_plot)
glass = PlotItem()
glass.set_line(style=2, color=c)
self.dsc_plot.addItem(glass)
liquid = PlotItem()
liquid.set_line(style=2, color=c)
self.dsc_plot.addItem(liquid)
tangent = PlotItem()
tangent.set_line(style=2, color=c)
self.dsc_plot.addItem(tangent)
tg_plot = PlotItem(pen=None, symbolBrush=c.rgb(), symbol='o')
self.dsc_plot.addItem(tg_plot)
fictive_cp = PlotItem(pen=mkPen(c.rgb()))
self.graphicsView_2.addItem(fictive_cp)
tnmh_fit = PlotItem()
tnmh_fit.set_line(style=2, color=c)
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
self.limits[0].setRegion((min_x, min_x+min(0.1*dist, 5)))
self.limits[1].setRegion((max_x-min(5, 0.1*dist), max_x))
self._limitless = False
@QtCore.pyqtSlot(name='on_calctg_button_clicked')
def calc_tg(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]
tg_results, glass, liquid, tangent = data.glass_transition(*baselines)
self._lines[key] = (glass, liquid, tangent)
for i, line in enumerate((glass, liquid, tangent)):
plot[i+2].setData(x=line.x, y=line.y)
self._tg_value[key].update(tg_results)
self._update_tg_plots()
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.tg_value_label.setText(label)
fit = self._fit.get(item.data(QtCore.Qt.UserRole))
if fit is not None:
self.label_5.setText(fit._parameter_string())
def _update_tg_plots(self):
for idx in range(self.listWidget.count()):
item = self.listWidget.item(idx)
key = item.data(QtCore.Qt.UserRole)
plot = self._plots[key]
data, _ = self._dsc[key]
plot[1].setData(array(list(self._tg_value[key].values())))
self.hodge()
@QtCore.pyqtSlot(QtWidgets.QListWidgetItem, name='on_listWidget_itemChanged')
def change_visibility(self, item: QtWidgets.QListWidgetItem):
is_checked = bool(item.checkState())
plot = self._plots[item.data(QtCore.Qt.UserRole)]
for val in plot:
val.setVisible(is_checked)
@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)
if item.checkState() == QtCore.Qt.Unchecked:
continue
key = item.data(QtCore.Qt.UserRole)
plot = self._plots[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)
self._update_tg_plots()
@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 hodge(self):
for tg_type, (plot, data) in self._hodge.items():
m = []
for idx in range(self.listWidget.count()):
item = self.listWidget.item(idx)
key = item.data(QtCore.Qt.UserRole)
data, _ = self._dsc[key]
tg_value = self._tg_value[key][tg_type][0]
if isnan(tg_value):
continue
m.append([tg_value, data.value])
if len(m) > 1:
data = tau_hodge(*array(m).T)
data.name = f'{data.name} ({tg_type.capitalize()})'
plot.setData(data.x, data.y)
self._hodge[tg_type] = (plot, data)
def close(self) -> bool:
self.clear()
return super().close()
def accept(self) -> None:
if self.new_graph_tau_check.isChecked():
graph_id = ''
else:
graph_id = self.new_graph_tau_combo.currentData()
ret_dic = {}
for key, tg in self._tg_value.items():
tgx = [x for x, y in tg.values()]
tgy = [y for x, y in tg.values()]
if self.tg_export_check.isChecked():
tg_pts = Points(x=tgx, y=tgy, name=self._management[key].name + ' (Tg)', value=self._management[key].value)
else:
tg_pts = None
if self.tglines_export_check.isChecked():
line = self._lines[key]
else:
line = []
ret_dic[key] = (tg_pts, line)
ret_dic2 = []
for i in range(self.hodge_selection.count()):
if self.hodge_selection.isChecked(i):
item = self.hodge_selection.itemText(i).lower()
v = self._hodge.get(item)
ret_dic2.append(v[1])
self.newTg.emit(ret_dic, ret_dic2, graph_id)
self.close()

1
src/gui_qt/fit/fitfunction.py
View File

@ -12,6 +12,7 @@ from ..lib import get_icon
from .._py.fitfunctionwidget import Ui_Form from .._py.fitfunctionwidget import Ui_Form
from ..Qt import QtWidgets, QtCore, QtGui from ..Qt import QtWidgets, QtCore, QtGui
class QFunctionWidget(QtWidgets.QWidget, Ui_Form): class QFunctionWidget(QtWidgets.QWidget, Ui_Form):
func_cnt = count() func_cnt = count()
func_colors = cycle(Tab10) func_colors = cycle(Tab10)

4
src/gui_qt/io/asciireader.py
View File

@ -171,7 +171,6 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
# default row for x is the first row, it will be superseded if an integer number is given. # default row for x is the first row, it will be superseded if an integer number is given.
try: try:
x = int(self.x_lineedit.text())-1 x = int(self.x_lineedit.text())-1
print(x)
except ValueError: except ValueError:
x = None x = None
@ -203,7 +202,7 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
col_names=col_header) col_names=col_header)
self.data_read.emit(ret_dic) self.data_read.emit(ret_dic)
except Exception as e: except ImportError as e:
_ = QtWidgets.QMessageBox.information(self, 'Reading failed', _ = QtWidgets.QMessageBox.information(self, 'Reading failed',
f'Import data failed with {e.args}') f'Import data failed with {e.args}')
@ -215,5 +214,4 @@ class QAsciiReader(QtWidgets.QDialog, Ui_ascii_reader):
@QtCore.pyqtSlot(int, name='on_skippy_checkbox_stateChanged') @QtCore.pyqtSlot(int, name='on_skippy_checkbox_stateChanged')
def skip_next_dial(self, _: int): def skip_next_dial(self, _: int):
print('skippy das buschkänguru', _)
self.skip = self.skippy_checkbox.isChecked() self.skip = self.skippy_checkbox.isChecked()

5
src/gui_qt/io/dscreader.py
View File

@ -5,7 +5,7 @@ from pathlib import Path
import numpy as np import numpy as np
from pyqtgraph import PlotDataItem from pyqtgraph import PlotDataItem
from nmreval.data.points import Points from nmreval.data import DSC
from nmreval.io.dsc import Cyclohexane, DSCCalibrator, DSCSample from nmreval.io.dsc import Cyclohexane, DSCCalibrator, DSCSample
from ..Qt import QtWidgets, QtCore from ..Qt import QtWidgets, QtCore
@ -250,10 +250,11 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
return return
rate, mode = self.current_run rate, mode = self.current_run
new_val = Points(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})') new_val = DSC(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})')
if filesave: if filesave:
new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_'))) new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_')))
close_after = False
else: else:
self.data_read.emit([new_val]) self.data_read.emit([new_val])

20
src/gui_qt/lib/forms.py
View File

@ -1,3 +1,5 @@
from typing import Any
from numpy import inf from numpy import inf
from nmreval.utils.text import convert from nmreval.utils.text import convert
@ -404,3 +406,21 @@ class ElideComboBox(QtWidgets.QComboBox):
opt.currentText = painter.fontMetrics().elidedText(opt.currentText, QtCore.Qt.ElideRight, rect.width()) opt.currentText = painter.fontMetrics().elidedText(opt.currentText, QtCore.Qt.ElideRight, rect.width())
painter.drawControl(QtWidgets.QStyle.CE_ComboBoxLabel, opt) painter.drawControl(QtWidgets.QStyle.CE_ComboBoxLabel, opt)
class CheckCombobox(QtWidgets.QComboBox):
def addItem(self, text: str, userData: Any=None) -> None:
super().addItem(text, userData=userData)
item = self.model().item(self.count()-1)
item.setFlags(QtCore.Qt.ItemIsEnabled | QtCore.Qt.ItemIsUserCheckable)
item.setCheckState(QtCore.Qt.Checked)
def addItems(self, text):
for text_i in text:
self.addItem(text_i)
def isChecked(self, idx: int) -> bool:
return bool(self.model().item(idx).checkState())

6
src/gui_qt/lib/pg_objects.py
View File

@ -174,6 +174,7 @@ class PlotItem(PlotDataItem):
pen = self.opts['pen'] pen = self.opts['pen']
if isinstance(pen, tuple): if isinstance(pen, tuple):
self.opts['linecolor'] = pen self.opts['linecolor'] = pen
self.opts['pen'] = mkPen(color=pen)
else: else:
c = pen.color() c = pen.color()
self.opts['linecolor'] = c.red(), c.green(), c.blue() self.opts['linecolor'] = c.red(), c.green(), c.blue()
@ -279,7 +280,7 @@ class PlotItem(PlotDataItem):
else: else:
self.scatter.hide() self.scatter.hide()
def set_symbol(self, symbol=None, size=None, color=None): def set_symbol(self, *, symbol=None, size=None, color=None):
if symbol is not None: if symbol is not None:
if isinstance(symbol, int): if isinstance(symbol, int):
self.setSymbol(SymbolStyle(symbol).to_str()) self.setSymbol(SymbolStyle(symbol).to_str())
@ -313,14 +314,13 @@ class PlotItem(PlotDataItem):
self.opts['pen'] = pen self.opts['pen'] = pen
self.updateItems() self.updateItems()
def set_line(self, style=None, width=None, color=None): def set_line(self, *, style=None, width=None, color=None):
pen = self.opts['pen'] pen = self.opts['pen']
if pen is None: if pen is None:
pen = mkPen(style=QtCore.Qt.NoPen) pen = mkPen(style=QtCore.Qt.NoPen)
if width is not None: if width is not None:
pen.setWidthF(width) pen.setWidthF(width)
if style is not None: if style is not None:
if isinstance(style, LineStyle): if isinstance(style, LineStyle):
style = style.value style = style.value

23
src/gui_qt/main/mainwindow.py
View File

@ -16,6 +16,7 @@ from .management import UpperManagement
from ..Qt import QtGui, QtPrintSupport from ..Qt import QtGui, QtPrintSupport
from ..data.shift_graphs import QShift from ..data.shift_graphs import QShift
from ..data.signaledit import QApodDialog, QBaselineDialog, QPhasedialog from ..data.signaledit import QApodDialog, QBaselineDialog, QPhasedialog
from ..dsc.glass_dialog import TgCalculator
from ..fit.result import FitExtension, QFitResult from ..fit.result import FitExtension, QFitResult
from ..graphs.graphwindow import QGraphWindow from ..graphs.graphwindow import QGraphWindow
from ..graphs.movedialog import QMover from ..graphs.movedialog import QMover
@ -24,6 +25,7 @@ from ..io.filedialog import *
from ..lib import get_icon, make_action_icons from ..lib import get_icon, make_action_icons
from ..lib.pg_objects import RegionItem from ..lib.pg_objects import RegionItem
from ..lib.starter import make_starter from ..lib.starter import make_starter
from ..math.binning import BinningWindow
from ..math.evaluation import QEvalDialog from ..math.evaluation import QEvalDialog
from ..math.interpol import InterpolDialog from ..math.interpol import InterpolDialog
from ..math.mean_dialog import QMeanTimes from ..math.mean_dialog import QMeanTimes
@ -55,6 +57,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.fitlimitvalues = [None, None] self.fitlimitvalues = [None, None]
self.fitpreview = [] self.fitpreview = []
self._fit_plot_id = None self._fit_plot_id = None
self.savefitdialog = None
self._tg_dialog = None
self.fitresult_dialog = None self.fitresult_dialog = None
self.eval = None self.eval = None
self.editor = None self.editor = None
@ -239,7 +243,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.action_norm_area.triggered.connect(lambda: self.management.apply('norm', ('area',))) self.action_norm_area.triggered.connect(lambda: self.management.apply('norm', ('area',)))
self.action_cut.triggered.connect(lambda: self.management.cut()) self.action_cut.triggered.connect(lambda: self.management.cut())
self.actionConcatenate_sets.triggered.connect(lambda : self.management.cat()) self.actionConcatenate_sets.triggered.connect(lambda: self.management.cat())
self.management.graphs.valueChanged.connect(self.update_graph_list) self.management.graphs.valueChanged.connect(self.update_graph_list)
@ -710,6 +714,14 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.eval.exec() self.eval.exec()
@QtCore.pyqtSlot(name='on_actionBinning_triggered')
def open_binning(self):
dialog = BinningWindow(self)
res = dialog.exec()
if res:
digits = float(dialog.spinbox.text())
self.management.binning(digits)
@QtCore.pyqtSlot(name='on_actionDerivation_triggered') @QtCore.pyqtSlot(name='on_actionDerivation_triggered')
# @QtCore.pyqtSlot(name='on_actionIntegration_triggered') # @QtCore.pyqtSlot(name='on_actionIntegration_triggered')
@QtCore.pyqtSlot(name='on_actionFilon_triggered') @QtCore.pyqtSlot(name='on_actionFilon_triggered')
@ -1125,3 +1137,12 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
def show_version(self): def show_version(self):
from nmreval.version import __version__ from nmreval.version import __version__
QtWidgets.QMessageBox.about(self, 'Version', f'Build date of AppImage: {__version__}') QtWidgets.QMessageBox.about(self, 'Version', f'Build date of AppImage: {__version__}')
@QtCore.pyqtSlot(name='on_actionTNMH_model_triggered')
def show_tg_dialog(self):
if self._tg_dialog is None:
self._tg_dialog = TgCalculator(self.management, parent=self)
self._tg_dialog.newTg.connect(self.management.addTg)
else:
self._tg_dialog()
self._tg_dialog.show()

33
src/gui_qt/main/management.py
View File

@ -764,6 +764,39 @@ class UpperManagement(QtCore.QObject):
self.newData.emit(new_key, dest_graph) self.newData.emit(new_key, dest_graph)
def binning(self, digits: float):
_active = self.graphs[self.current_graph].active
new_data = []
for sid in _active:
key = self.add(self.data[sid].binning(digits=digits))
new_data.append(key)
self.newData.emit(new_data, self.current_graph)
@QtCore.pyqtSlot(dict, list, str)
def addTg(self, dic1: dict, dic2: list, graph_id: str):
for k, (tg, lines) in dic1.items():
p: ExperimentContainer = self[k]
col = p.plot_real.linecolor
tg_data_id = []
if tg is not None:
tg_data_id.append(self.add(tg, color=col))
for line in lines:
set_id = self.add(line, color=col)
self[set_id].setLine(style=LineStyle.Dashed)
self[set_id].setSymbol(symbol=SymbolStyle.No)
tg_data_id.append(set_id)
self.newData.emit(tg_data_id, self.current_graph)
set_id_list = []
for v in dic2:
set_id_list.append(self.add(v))
self.newData.emit(set_id_list, graph_id)
@QtCore.pyqtSlot(int, dict) @QtCore.pyqtSlot(int, dict)
def smooth_data(self, npoints, param_kwargs): def smooth_data(self, npoints, param_kwargs):
_active = self.graphs[self.current_graph].active _active = self.graphs[self.current_graph].active

21
src/gui_qt/math/binning.py Normal file
View File

@ -0,0 +1,21 @@
from ..Qt import QtWidgets, QtGui
class BinningWindow(QtWidgets.QDialog):
def __init__(self, parent=None):
super().__init__(parent=parent)
layout = QtWidgets.QFormLayout()
self.label = QtWidgets.QLabel('Digits (negative values position left of decimal point)')
self.spinbox = QtWidgets.QLineEdit()
self.spinbox.setValidator(QtGui.QDoubleValidator())
self.spinbox.setText('1')
layout.addRow(self.label, self.spinbox)
self.dialogbox = QtWidgets.QDialogButtonBox(QtWidgets.QDialogButtonBox.Ok | QtWidgets.QDialogButtonBox.Cancel)
self.dialogbox.accepted.connect(self.accept)
self.dialogbox.rejected.connect(self.reject)
layout.addWidget(self.dialogbox)
self.setLayout(layout)

133
src/nmreval/data/dsc.py
View File

@ -1,6 +1,137 @@
from __future__ import annotations
from typing import Optional
import numpy as np
from scipy.optimize import fsolve
from scipy.signal import savgol_filter
try:
from scipy.integrate import cumulative_trapezoid
except ImportError:
from scipy.integrate import cumtrapz as cumulative_trapezoid
from scipy.stats import linregress
from .points import Points from .points import Points
from ..dsc.tnmh_model import TNMH
class DSC(Points): class DSC(Points):
def __init__(self, x, y, **kwargs): def __init__(self, x, y, **kwargs):
super().__init__(x, y, **kwargs)
y = np.asarray(y).reshape(np.asarray(x).shape)
x, unique = np.unique(x, return_index=True)
if kwargs.get('y_err', None) is not None:
_yerr = np.asarray(kwargs['y_err']).reshape(np.asarray(x).shape)
kwargs['y_err'] = _yerr[unique]
self.tg = {'onset': np.nan, 'mid': np.nan, 'end': np.nan, 'inflection': np.nan, 'fictive': np.nan}
super().__init__(x, y[unique], **kwargs)
def get_fictive_cp(self, glass: tuple[float, float], liquid: tuple[float, float]) -> ('DSC', float):
min_glass, max_glass = min(glass), max(glass)
min_liquid, max_liquid = min(liquid), max(liquid)
region = self.copy()
region.cut(min_glass, max_liquid)
glass_regime = (min_glass < region.x) & (region.x < max_glass)
regress = linregress(region.x[glass_regime], region.y[glass_regime])
glass_extrapolation = regress.slope * region.x + regress.intercept
liquid_regime = (min_liquid < region.x) & (region.x < max_liquid)
regress2 = linregress(region.x[liquid_regime], region.y[liquid_regime])
region.y -= glass_extrapolation
plt.plot(region.x, regress2.slope * region.x + regress2.intercept)
real_area = cumulative_trapezoid(region.y, region.x, initial=0)
real_area -= real_area[-1]
t = regress2.intercept - regress.intercept
m = regress2.slope - regress.slope
c0 = 0.5 * m * region.x.max() ** 2 + t * region.x.max()
def equiv(_x, _i):
return (0.5 * m * _x ** 2 + t * _x - c0) - real_area[_i]
def equiv_prime(_x, _i):
return m * _x + t
fictive_temperature = np.array(
[fsolve(equiv, region.x[i], fprime=equiv_prime, args=(i,))[0] for i in range(len(region.x))])
t_g_fictive = fictive_temperature[:20].mean()
region.y = np.gradient(fictive_temperature, region.x)
return region, t_g_fictive
def calculate_tnmh(self, p0: list, glass: tuple[float, float], liquid: tuple[float, float],
tg: float = None, num_points: int = 200, return_fictive: bool = True) \
-> ('FitResult', Optional[float], Optional[DSC]):
dtf_dt, fictive_tg = self.get_fictive_cp(glass, liquid)
if tg is None:
tg = fictive_tg
temp_equidist = np.linspace(dtf_dt.x[0], dtf_dt.x[-1], num_points)
dtf_dt_equidist = np.interp(temp_equidist, dtf_dt.x, dtf_dt.y)
from ..fit.minimizer import FitRoutine
fitter = FitRoutine()
fitter.set_model(TNMH)
data = fitter.add_data(temp_equidist, dtf_dt_equidist)
data.set_parameter(p0 + [tg, self.value], var=[True] * 4 + [False] * 2, default_bounds=True)
res = fitter.run()[0]
if return_fictive:
return res, tg, dtf_dt
else:
return res
def glass_transition(self, glass, liquid):
low_idx = tuple(np.argmin(np.abs(self.x - g)) for g in glass)
high_idx = tuple(np.argmin(np.abs(self.x - l)) for l in liquid)
x = self.x[low_idx[0]:high_idx[1]]
y = self.y[low_idx[0]:high_idx[1]]
yy = savgol_filter(y, window_length=min(len(x) // 20, 50), polyorder=1, deriv=1) / np.mean(np.diff(x))
high_idx = (high_idx[0] - low_idx[0], high_idx[1] - low_idx[0])
low_idx = (0, low_idx[1] - low_idx[0])
inflection = np.argmax(yy)
p1 = linregress(x[low_idx[0]:low_idx[1]], y[low_idx[0]:low_idx[1]])
glass_baseline = p1.slope * x + p1.intercept
p2 = linregress(x[high_idx[0]:high_idx[1]], y[high_idx[0]:high_idx[1]])
liquid_baseline = p2.slope * x + p2.intercept
tangent_line = yy[inflection] * (x - x[inflection]) + y[inflection]
onset = np.argmin(np.abs(tangent_line - glass_baseline))
end = np.argmin(np.abs(tangent_line - liquid_baseline))
midpoint = np.argmin(np.abs(y - 0.5 * (liquid_baseline[end] - glass_baseline[onset])))
cut_tangent = np.where((tangent_line > y.min() - 1) & (tangent_line < y.max() + 1))
glass = Points(x, glass_baseline, name=f'Glass baseline ({self.name})', value=self.value)
tangent = Points(x[cut_tangent], tangent_line[cut_tangent], name=f'Tangent ({self.name})', value=self.value)
liquid = Points(x, liquid_baseline, name=f'Liquid baseline ({self.name})', value=self.value)
ret_dic = {
'onset': (x[onset], glass_baseline[onset]),
'midpoint': (x[midpoint], y[midpoint]),
'end': (x[end], liquid_baseline[end]),
'inflection': (x[inflection], y[inflection]),
}
self.tg.update(ret_dic)
return ret_dic, glass, liquid, tangent

29
src/nmreval/data/points.py
View File

@ -1,6 +1,7 @@
from __future__ import annotations from __future__ import annotations
import copy import copy
from math import log10
from numbers import Number, Real from numbers import Number, Real
from pathlib import Path from pathlib import Path
from typing import Any, TypeVar from typing import Any, TypeVar
@ -546,6 +547,34 @@ class Points:
return self return self
def binning(self, value: float):
if value <= 0:
raise ValueError('value must be a positive number')
copy = self.copy()
upper_lim = (self.x[-1]//value + 1) * value
lower_lim = (self.x[0]//value) * value
offset = value / 2
xbins = np.linspace(lower_lim - offset, upper_lim + offset, num=int((upper_lim-lower_lim)/value + 2))
n, _ = np.histogram(copy.x, bins=xbins)
sum_y, _ = np.histogram(copy.x, bins=xbins, weights=copy.y)
sum_yerr_2, _ = np.histogram(copy.x, bins=xbins, weights=copy.y_err**2)
isnan = n != 0
n = n[isnan]
sum_y = sum_y[isnan]
sum_yerr_2 = sum_yerr_2[isnan]
xaxis = (xbins[:-1] + offset)[isnan]
copy.set_data(xaxis, sum_y/n, y_err=np.sqrt(sum_yerr_2/n))
return copy
def shift(self, points: int) -> PointLike: def shift(self, points: int) -> PointLike:
""" """
Shift indexes of y values. Shift indexes of y values.

26
src/nmreval/dsc/hodge.py Normal file
View File

@ -0,0 +1,26 @@
import numpy as np
from scipy.stats import linregress
from nmreval.data import Points
from nmreval.fit.minimizer import FitRoutine
from nmreval.lib.utils import ArrayLike
from nmreval.models import Arrhenius
from nmreval.utils import kB
def tau_hodge(tg: ArrayLike, rate: ArrayLike) -> Points:
rate = np.asanyarray(rate) / 60
tg = np.asanyarray(tg)
fitter = FitRoutine()
fitter.set_model(Arrhenius)
d = fitter.add_data(tg, rate)
init = linregress(1/tg, np.log(rate))
d.set_parameter([np.exp(init.intercept), init.slope*kB], fun_kwargs={'invt': None})
res = fitter.run()[0]
de = res.parameter['E_{A}']
tau = kB*tg**2/np.abs(de.value)/rate
return Points(x=1000/tg, y=tau, y_err=tau*de.error/np.abs(de.value), name='Hodge')

46
src/nmreval/dsc/tnmh_model.py Normal file
View File

@ -0,0 +1,46 @@
import numpy as np
from nmreval.utils.constants import R_joule as R
class TNMH:
type = 'DSC'
name = 'TNMH model'
equation = r''
params = [r'\tau_{g}', 'x', r'\beta', r'\Delta H', 'T_{g}', 'rate']
bounds = [(0, None), (0, 1), (0, 1), (0, None), (0, None), (0, None)]
@staticmethod
def func(x: np.ndarray, tau_g: float, xx: float, beta: float, energy: float, tg: float, rate: float) -> np.ndarray:
model_temp = np.r_[x[::-1], x[1:]]
curve = TNMH.tnm_function(model_temp, tau_g, xx, beta, energy, tg, rate)[x.size - 1:]
res = np.gradient(curve, x)
return res
@staticmethod
def tnm_function(x: np.ndarray, tau_g: float, xx: float, beta: float, energy: float, tg: float, rate: float) -> np.ndarray:
step = x.size
Tf = np.empty(step)
Tf[0] = x[0]
delta_temp = np.diff(x)
delta_time = np.abs(delta_temp) * 60 / rate
tau = np.empty(step)
dt_by_tau = np.zeros(step)
temp_0 = x[0]
for i in range(0, step - 1):
tau[i] = TNMH.relax(x[i+1], Tf[i], tau_g, tg, energy, xx)
dt_by_tau[:i] += delta_time[i] / tau[i]
Tf[i + 1] = np.sum(delta_temp[:i] * (1 - np.exp(-dt_by_tau[:i] ** beta))) + temp_0
return Tf
@staticmethod
def relax(t, tf, tau_g, t_glass, ea, x):
h = ea/R
return tau_g * np.exp((x*h / t) + ((1 - x) * h / tf) - h / t_glass)

1
src/nmreval/fit/parameter.py
View File

@ -88,6 +88,7 @@ class Parameter:
if self.lb <= value <= self.ub: if self.lb <= value <= self.ub:
self.value = value self.value = value
else: else:
print(value, self.lb, self.ub)
raise ValueError('Value of parameter is outside bounds') raise ValueError('Value of parameter is outside bounds')
self.init_val = value self.init_val = value

24
src/nmreval/io/asciireader.py
View File

@ -7,6 +7,8 @@ import numpy as np
from ..data.points import Points from ..data.points import Points
from ..data.nmr import FID, Spectrum from ..data.nmr import FID, Spectrum
from ..data.bds import BDS
from ..data.dsc import DSC
from ..utils.utils import staggered_range from ..utils.utils import staggered_range
NUMBERRE = re.compile(r'[0-9]\.*[0-9]*[Ee]*[+-]*[0-9]*') NUMBERRE = re.compile(r'[0-9]\.*[0-9]*[Ee]*[+-]*[0-9]*')
@ -85,7 +87,12 @@ class AsciiReader:
self.delays = staggered_range(self.delays, stepsize=stag_size) self.delays = staggered_range(self.delays, stepsize=stag_size)
def export(self, x: int = None, y: list = None, yerr: list = None, def export(self, x: int = None, y: list = None, yerr: list = None,
mode: str = 'Points', col_names=None) -> list: mode: str = 'points', col_names=None) -> list:
mode = mode.lower()
if mode not in ['points', 'fid', 'spectrum', 'dsc', 'bds']:
raise ValueError(f'Unknown mode {mode!r} as selected class')
if yerr is None: if yerr is None:
yerr = [] yerr = []
elif y is None: elif y is None:
@ -138,20 +145,15 @@ class AsciiReader:
kwargs = {'value': value, 'filename': self.fname, 'name': filename, 'group': filename, 'y_err': None} kwargs = {'value': value, 'filename': self.fname, 'name': filename, 'group': filename, 'y_err': None}
num_y = len(y) num_y = len(y)
if mode == 'Points':
single_len = 1 single_len = 1
cls = Points
stepsize = 1 stepsize = 1
elif mode == 'FID':
cls = FID if mode in ['spectrum', 'fid', 'bds']:
# complex data types
single_len = 2 single_len = 2
stepsize = 2 stepsize = 2
elif mode == 'Spectrum':
cls = Spectrum cls = {'points': Points, 'fid': FID, 'spectrum': Spectrum, 'bds': BDS, 'dsc': DSC}[mode]
single_len = 2
stepsize = 2
else:
raise ValueError(f'Unknown mode {mode}, mot ´Points´, ´FID´ or ´Spectrum´.')
for j in range(1, num_y+1, stepsize): for j in range(1, num_y+1, stepsize):
if col_names is not None: if col_names is not None:

1
src/nmreval/io/hdfreader.py
View File

@ -388,6 +388,7 @@ class HdfReader(HdfNode):
if multi: if multi:
var_key = None var_key = None
if var_key is not None:
try: try:
value = param_dic[var_key.lower()] value = param_dic[var_key.lower()]
except KeyError: except KeyError:

10
src/nmreval/models/bds.py
View File

@ -88,7 +88,7 @@ class EpsInfty:
return ret_val return ret_val
class _HNWithHF: class HNWithHF:
name = 'HN + HF wing' name = 'HN + HF wing'
type = 'Dielectric Spectroscopy' type = 'Dielectric Spectroscopy'
equation = r'\Delta\epsilon HN(\omega, \tau, \alpha, \gamma) / CD(\omega, \tau_{c}, \alpha\gamma-\delta)' equation = r'\Delta\epsilon HN(\omega, \tau, \alpha, \gamma) / CD(\omega, \tau_{c}, \alpha\gamma-\delta)'
@ -114,7 +114,7 @@ class _HNWithHF:
raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2') raise ValueError(f'{complex_mode!r} has not value 0, 1, or 2')
class CCWithHF: class _CCWithHF:
name = 'CC + HF wing' name = 'CC + HF wing'
type = 'Dielectric Spectroscopy' type = 'Dielectric Spectroscopy'
equation = r'\Delta\epsilon CC(\omega, \tau, \alpha) / CD(\omega, \tau_{c}, \beta-\delta)' equation = r'\Delta\epsilon CC(\omega, \tau, \alpha) / CD(\omega, \tau_{c}, \beta-\delta)'
@ -124,10 +124,10 @@ class CCWithHF:
@staticmethod @staticmethod
def func(x, deps, tau, alpha, tauc, delta, complex_mode: int = 0): def func(x, deps, tau, alpha, tauc, delta, complex_mode: int = 0):
return _HNWithHF.func(x, deps, tau, alpha, 1, tauc, delta, complex_mode=complex_mode) return HNWithHF.func(x, deps, tau, alpha, 1, tauc, delta, complex_mode=complex_mode)
class CDWithHF: class _CDWithHF:
name = 'CD + HF wing' name = 'CD + HF wing'
type = 'Dielectric Spectroscopy' type = 'Dielectric Spectroscopy'
equation = r'\Delta\epsilon CD(\omega, \tau, \gamma) / CD(\omega, \tau_{c}, \gamma-\delta)' equation = r'\Delta\epsilon CD(\omega, \tau, \gamma) / CD(\omega, \tau_{c}, \gamma-\delta)'
@ -137,7 +137,7 @@ class CDWithHF:
@staticmethod @staticmethod
def func(x, deps, tau, gamma, tauc, delta, complex_mode: int = 0): def func(x, deps, tau, gamma, tauc, delta, complex_mode: int = 0):
return _HNWithHF.func(x, deps, tau, 1, gamma, tauc, delta, complex_mode=complex_mode) return HNWithHF.func(x, deps, tau, 1, gamma, tauc, delta, complex_mode=complex_mode)
class PowerLawBDS: class PowerLawBDS:

2
src/nmreval/utils/constants.py
View File

@ -4,7 +4,7 @@ from collections import OrderedDict, namedtuple
from scipy.special import psi from scipy.special import psi
__all__ = ['NA', 'kb_joule', 'h_joule', 'hbar_joule', __all__ = ['NA', 'kb_joule', 'h_joule', 'hbar_joule',
'e', 'h', 'mu0', 'epsilon0', 'kB', 'R', 'hbar', 'pi', 'Eu', 'e', 'h', 'mu0', 'epsilon0', 'kB', 'R', 'R_joule', 'hbar', 'pi', 'Eu',
'nuclei', 'gamma', 'gamma_full', 'energy_converter'] 'nuclei', 'gamma', 'gamma_full', 'energy_converter']
# Boltzmann constant in Joule, elementary charge and Avogadro constant are CODATA 2018 definitions # Boltzmann constant in Joule, elementary charge and Avogadro constant are CODATA 2018 definitions

387
src/resources/_ui/asciidialog.ui
View File

@ -41,10 +41,16 @@
</item> </item>
<item> <item>
<widget class="QGroupBox" name="groupBox"> <widget class="QGroupBox" name="groupBox">
<property name="sizePolicy">
<sizepolicy hsizetype="Preferred" vsizetype="Maximum">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="title"> <property name="title">
<string>Options</string> <string>Options</string>
</property> </property>
<layout class="QGridLayout" name="gridLayout"> <layout class="QHBoxLayout" name="horizontalLayout_4">
<property name="leftMargin"> <property name="leftMargin">
<number>3</number> <number>3</number>
</property> </property>
@ -57,82 +63,12 @@
<property name="bottomMargin"> <property name="bottomMargin">
<number>3</number> <number>3</number>
</property> </property>
<property name="horizontalSpacing"> <item>
<number>9</number> <layout class="QVBoxLayout" name="verticalLayout_6">
</property> <item>
<item row="2" column="1">
<widget class="QRadioButton" name="FID_radioButton">
<property name="text">
<string>FID</string>
</property>
<property name="autoExclusive">
<bool>true</bool>
</property>
<attribute name="buttonGroup">
<string notr="true">buttonGroup</string>
</attribute>
</widget>
</item>
<item row="1" column="3">
<widget class="QLineEdit" name="x_lineedit">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="toolTip">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Specify which column is used as x-value.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property>
<property name="inputMethodHints">
<set>Qt::ImhFormattedNumbersOnly|Qt::ImhPreferNumbers</set>
</property>
</widget>
</item>
<item row="2" column="2">
<widget class="QLabel" name="y_label">
<property name="text">
<string>y</string>
</property>
</widget>
</item>
<item row="1" column="1">
<widget class="QRadioButton" name="pts_radioButton">
<property name="text">
<string>Points</string>
</property>
<property name="checked">
<bool>true</bool>
</property>
<property name="autoExclusive">
<bool>true</bool>
</property>
<attribute name="buttonGroup">
<string notr="true">buttonGroup</string>
</attribute>
</widget>
</item>
<item row="3" column="3">
<widget class="QLineEdit" name="deltay_lineEdit">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
</widget>
</item>
<item row="3" column="2">
<widget class="QLabel" name="label_5">
<property name="text">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Δy&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property>
</widget>
</item>
<item row="0" column="0">
<widget class="QCheckBox" name="column_checkBox"> <widget class="QCheckBox" name="column_checkBox">
<property name="sizePolicy"> <property name="sizePolicy">
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Fixed"> <sizepolicy hsizetype="MinimumExpanding" vsizetype="Preferred">
<horstretch>0</horstretch> <horstretch>0</horstretch>
<verstretch>0</verstretch> <verstretch>0</verstretch>
</sizepolicy> </sizepolicy>
@ -142,72 +78,7 @@
</property> </property>
</widget> </widget>
</item> </item>
<item row="0" column="1"> <item>
<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>Import as</string>
</property>
</widget>
</item>
<item row="0" column="2" colspan="2">
<widget class="QLabel" name="label_7">
<property name="sizePolicy">
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Preferred">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="text">
<string>Use columns as</string>
</property>
</widget>
</item>
<item row="2" column="3">
<widget class="QLineEdit" name="y_lineedit">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="toolTip">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Specify which columns are read for y-values. ('Points': Every number creates a new data set;'FID'/'Spectrum': Numbers at even positions are used for real parts, at odd positions for imaginary parts.)&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property>
<property name="inputMethodHints">
<set>Qt::ImhFormattedNumbersOnly|Qt::ImhPreferNumbers</set>
</property>
</widget>
</item>
<item row="3" column="1">
<widget class="QRadioButton" name="spectrum_radioButton">
<property name="text">
<string>Spectrum</string>
</property>
<attribute name="buttonGroup">
<string notr="true">buttonGroup</string>
</attribute>
</widget>
</item>
<item row="1" column="2">
<widget class="QLabel" name="x_label">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Preferred">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="text">
<string>x</string>
</property>
</widget>
</item>
<item row="1" column="0">
<widget class="QSpinBox" name="line_spinBox"> <widget class="QSpinBox" name="line_spinBox">
<property name="sizePolicy"> <property name="sizePolicy">
<sizepolicy hsizetype="Preferred" vsizetype="Fixed"> <sizepolicy hsizetype="Preferred" vsizetype="Fixed">
@ -223,7 +94,14 @@
</property> </property>
</widget> </widget>
</item> </item>
<item row="3" column="0"> <item>
<widget class="QLabel" name="label_6">
<property name="text">
<string>Preview length</string>
</property>
</widget>
</item>
<item>
<widget class="QSpinBox" name="preview_spinBox"> <widget class="QSpinBox" name="preview_spinBox">
<property name="minimum"> <property name="minimum">
<number>1</number> <number>1</number>
@ -233,18 +111,207 @@
</property> </property>
</widget> </widget>
</item> </item>
<item row="2" column="0"> <item>
<widget class="QLabel" name="label_6"> <spacer name="verticalSpacer_4">
<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>
<layout class="QVBoxLayout" name="verticalLayout_5">
<item>
<widget class="QLabel" name="label">
<property name="sizePolicy">
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Preferred">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="text"> <property name="text">
<string>Preview length</string> <string>Import as</string>
</property> </property>
</widget> </widget>
</item> </item>
<item>
<widget class="QRadioButton" name="pts_radioButton">
<property name="text">
<string>Points</string>
</property>
<property name="checked">
<bool>true</bool>
</property>
<property name="autoExclusive">
<bool>true</bool>
</property>
<attribute name="buttonGroup">
<string notr="true">buttonGroup</string>
</attribute>
</widget>
</item>
<item>
<widget class="QRadioButton" name="dsc_radioButton">
<property name="text">
<string>DSC</string>
</property>
<attribute name="buttonGroup">
<string notr="true">buttonGroup</string>
</attribute>
</widget>
</item>
<item>
<widget class="QRadioButton" name="FID_radioButton">
<property name="text">
<string>FID</string>
</property>
<property name="autoExclusive">
<bool>true</bool>
</property>
<attribute name="buttonGroup">
<string notr="true">buttonGroup</string>
</attribute>
</widget>
</item>
<item>
<widget class="QRadioButton" name="spectrum_radioButton">
<property name="text">
<string>Spectrum</string>
</property>
<attribute name="buttonGroup">
<string notr="true">buttonGroup</string>
</attribute>
</widget>
</item>
<item>
<widget class="QRadioButton" name="bds_radioButton">
<property name="text">
<string>BDS</string>
</property>
<attribute name="buttonGroup">
<string notr="true">buttonGroup</string>
</attribute>
</widget>
</item>
</layout>
</item>
<item>
<layout class="QGridLayout" name="gridLayout_2">
<item row="3" column="1">
<widget class="QLineEdit" name="deltay_lineEdit">
<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="QLabel" name="label_7">
<property name="sizePolicy">
<sizepolicy hsizetype="MinimumExpanding" vsizetype="Preferred">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="text">
<string>Use columns as</string>
</property>
</widget>
</item>
<item row="2" column="1">
<widget class="QLineEdit" name="y_lineedit">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="toolTip">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Specify which columns are read for y-values. ('Points': Every number creates a new data set;'FID'/'Spectrum': Numbers at even positions are used for real parts, at odd positions for imaginary parts.)&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property>
<property name="inputMethodHints">
<set>Qt::ImhFormattedNumbersOnly|Qt::ImhPreferNumbers</set>
</property>
</widget>
</item>
<item row="2" column="0">
<widget class="QLabel" name="y_label">
<property name="text">
<string>y</string>
</property>
</widget>
</item>
<item row="1" column="1">
<widget class="QLineEdit" name="x_lineedit">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="toolTip">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Specify which column is used as x-value.&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property>
<property name="inputMethodHints">
<set>Qt::ImhFormattedNumbersOnly|Qt::ImhPreferNumbers</set>
</property>
</widget>
</item>
<item row="3" column="0">
<widget class="QLabel" name="label_5">
<property name="text">
<string>&lt;html&gt;&lt;head/&gt;&lt;body&gt;&lt;p&gt;Δy&lt;/p&gt;&lt;/body&gt;&lt;/html&gt;</string>
</property>
</widget>
</item>
<item row="1" column="0">
<widget class="QLabel" name="x_label">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Preferred">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="text">
<string>x</string>
</property>
</widget>
</item>
<item row="4" column="1">
<spacer name="verticalSpacer_2">
<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>
</layout> </layout>
</widget> </widget>
</item> </item>
<item> <item>
<widget class="QGroupBox" name="groupBox_2"> <widget class="QGroupBox" name="groupBox_2">
<property name="sizePolicy">
<sizepolicy hsizetype="Preferred" vsizetype="MinimumExpanding">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="title"> <property name="title">
<string>Preview</string> <string>Preview</string>
</property> </property>
@ -445,16 +512,6 @@
<property name="topMargin"> <property name="topMargin">
<number>0</number> <number>0</number>
</property> </property>
<item>
<widget class="QCheckBox" name="skippy_checkbox">
<property name="toolTip">
<string>Use selection for next files. Deletes possible delay values.</string>
</property>
<property name="text">
<string>Skip next dialogues?</string>
</property>
</widget>
</item>
<item> <item>
<spacer name="horizontalSpacer_4"> <spacer name="horizontalSpacer_4">
<property name="orientation"> <property name="orientation">
@ -468,6 +525,16 @@
</property> </property>
</spacer> </spacer>
</item> </item>
<item>
<widget class="QCheckBox" name="skippy_checkbox">
<property name="toolTip">
<string>Use selection for next files. Deletes possible delay values.</string>
</property>
<property name="text">
<string>Skip next dialogues?</string>
</property>
</widget>
</item>
</layout> </layout>
</item> </item>
<item> <item>
@ -489,17 +556,7 @@
</customwidgets> </customwidgets>
<tabstops> <tabstops>
<tabstop>tabWidget</tabstop> <tabstop>tabWidget</tabstop>
<tabstop>column_checkBox</tabstop>
<tabstop>line_spinBox</tabstop>
<tabstop>preview_spinBox</tabstop>
<tabstop>pts_radioButton</tabstop>
<tabstop>FID_radioButton</tabstop>
<tabstop>spectrum_radioButton</tabstop>
<tabstop>x_lineedit</tabstop>
<tabstop>y_lineedit</tabstop>
<tabstop>deltay_lineEdit</tabstop>
<tabstop>ascii_table</tabstop> <tabstop>ascii_table</tabstop>
<tabstop>skippy_checkbox</tabstop>
<tabstop>delay_textfield</tabstop> <tabstop>delay_textfield</tabstop>
<tabstop>delay_lineedit</tabstop> <tabstop>delay_lineedit</tabstop>
<tabstop>start_lineedit</tabstop> <tabstop>start_lineedit</tabstop>

20
src/resources/_ui/basewindow.ui
View File

@ -136,7 +136,7 @@
<x>0</x> <x>0</x>
<y>0</y> <y>0</y>
<width>1386</width> <width>1386</width>
<height>22</height> <height>20</height>
</rect> </rect>
</property> </property>
<widget class="QMenu" name="menuFile"> <widget class="QMenu" name="menuFile">
@ -222,6 +222,7 @@
<addaction name="separator"/> <addaction name="separator"/>
<addaction name="menuNormalize"/> <addaction name="menuNormalize"/>
<addaction name="actionInterpolation"/> <addaction name="actionInterpolation"/>
<addaction name="actionBinning"/>
<addaction name="actionRunning_values"/> <addaction name="actionRunning_values"/>
<addaction name="actionShift"/> <addaction name="actionShift"/>
<addaction name="separator"/> <addaction name="separator"/>
@ -326,6 +327,12 @@
<addaction name="actionTetris"/> <addaction name="actionTetris"/>
<addaction name="actionMine"/> <addaction name="actionMine"/>
</widget> </widget>
<widget class="QMenu" name="menuDSC">
<property name="title">
<string>DSC</string>
</property>
<addaction name="actionTNMH_model"/>
</widget>
<addaction name="menuFile"/> <addaction name="menuFile"/>
<addaction name="menuWindow"/> <addaction name="menuWindow"/>
<addaction name="menuData"/> <addaction name="menuData"/>
@ -334,6 +341,7 @@
<addaction name="menuFit"/> <addaction name="menuFit"/>
<addaction name="menuNMR"/> <addaction name="menuNMR"/>
<addaction name="menuBDS"/> <addaction name="menuBDS"/>
<addaction name="menuDSC"/>
<addaction name="menuOptions"/> <addaction name="menuOptions"/>
<addaction name="menuHelp"/> <addaction name="menuHelp"/>
<addaction name="menuStuff"/> <addaction name="menuStuff"/>
@ -1022,6 +1030,16 @@
<string>About...</string> <string>About...</string>
</property> </property>
</action> </action>
<action name="actionTNMH_model">
<property name="text">
<string>Tg determination,,,</string>
</property>
</action>
<action name="actionBinning">
<property name="text">
<string>Binning...</string>
</property>
</action>
</widget> </widget>
<customwidgets> <customwidgets>
<customwidget> <customwidget>

345
src/resources/_ui/tnmh_dialog.ui Normal file
View File

@ -0,0 +1,345 @@
<?xml version="1.0" encoding="UTF-8"?>
<ui version="4.0">
<class>Dialog</class>
<widget class="QDialog" name="Dialog">
<property name="geometry">
<rect>
<x>0</x>
<y>0</y>
<width>1042</width>
<height>683</height>
</rect>
</property>
<property name="windowTitle">
<string>SImba, everything the light touches is our kingdom</string>
</property>
<layout class="QGridLayout" name="gridLayout">
<item row="5" column="1">
<widget class="QDialogButtonBox" name="buttonBox">
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
<property name="standardButtons">
<set>QDialogButtonBox::Close|QDialogButtonBox::Save</set>
</property>
</widget>
</item>
<item row="0" column="0" rowspan="5">
<layout class="QVBoxLayout" name="verticalLayout">
<item>
<widget class="QListWidget" name="listWidget">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Expanding">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
</widget>
</item>
<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="tg_value_label">
<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>
</layout>
</item>
<item row="4" column="1">
<widget class="QStackedWidget" name="stackedWidget">
<property name="frameShape">
<enum>QFrame::StyledPanel</enum>
</property>
<property name="frameShadow">
<enum>QFrame::Raised</enum>
</property>
<property name="currentIndex">
<number>0</number>
</property>
<widget class="QWidget" name="stackedWidgetPage1">
<layout class="QGridLayout" name="gridLayout_3">
<item row="4" column="2">
<widget class="CheckCombobox" name="hodge_selection">
<item>
<property name="text">
<string>Onset</string>
</property>
</item>
<item>
<property name="text">
<string>Midpoint</string>
</property>
</item>
<item>
<property name="text">
<string>End</string>
</property>
</item>
<item>
<property name="text">
<string>Inflection</string>
</property>
</item>
</widget>
</item>
<item row="0" column="0" rowspan="7">
<widget class="PlotWidget" name="tau_plot">
<property name="sizePolicy">
<sizepolicy hsizetype="Expanding" vsizetype="MinimumExpanding">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
</widget>
</item>
<item row="2" column="1">
<widget class="QCheckBox" name="tg_export_check">
<property name="text">
<string>Export Tg</string>
</property>
<property name="checked">
<bool>true</bool>
</property>
</widget>
</item>
<item row="2" column="2">
<widget class="QCheckBox" name="tglines_export_check">
<property name="text">
<string>Export lines</string>
</property>
<property name="checked">
<bool>true</bool>
</property>
</widget>
</item>
<item row="6" column="2">
<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>
<item row="5" column="2">
<widget class="QComboBox" name="new_graph_tau_combo"/>
</item>
<item row="4" column="1">
<widget class="QLabel" name="label_6">
<property name="text">
<string>Hodge:</string>
</property>
</widget>
</item>
<item row="5" column="1">
<widget class="QCheckBox" name="new_graph_tau_check">
<property name="text">
<string>New graph</string>
</property>
<property name="checked">
<bool>true</bool>
</property>
</widget>
</item>
<item row="3" column="1" colspan="2">
<widget class="Line" name="line">
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
</widget>
</item>
</layout>
</widget>
<widget class="QWidget" name="page">
<layout class="QGridLayout" name="gridLayout_2">
<item row="1" column="1">
<layout class="QHBoxLayout" name="horizontalLayout">
<item>
<widget class="QLabel" name="label_2">
<property name="text">
<string>Tg for TNMH</string>
</property>
</widget>
</item>
<item>
<widget class="QComboBox" name="comboBox">
<item>
<property name="text">
<string>Fictive</string>
</property>
</item>
<item>
<property name="text">
<string>Onset</string>
</property>
</item>
<item>
<property name="text">
<string>Midpoint</string>
</property>
</item>
<item>
<property name="text">
<string>End</string>
</property>
</item>
<item>
<property name="text">
<string>Inflection</string>
</property>
</item>
</widget>
</item>
</layout>
</item>
<item row="2" column="1">
<widget class="QPushButton" name="pushButton_3">
<property name="text">
<string>Fit TNMH model</string>
</property>
</widget>
</item>
<item row="0" column="0" rowspan="3">
<widget class="PlotWidget" name="graphicsView_2"/>
</item>
</layout>
</widget>
</widget>
</item>
<item row="0" column="1">
<widget class="PlotWidget" name="dsc_plot">
<property name="sizePolicy">
<sizepolicy hsizetype="MinimumExpanding" vsizetype="MinimumExpanding">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
</widget>
</item>
<item row="2" column="1">
<layout class="QHBoxLayout" name="horizontalLayout_2">
<item>
<widget class="QPushButton" name="calctg_button">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="text">
<string>Calculate Tg</string>
</property>
</widget>
</item>
<item>
<widget class="QPushButton" name="pushButton_2">
<property name="sizePolicy">
<sizepolicy hsizetype="Maximum" vsizetype="Fixed">
<horstretch>0</horstretch>
<verstretch>0</verstretch>
</sizepolicy>
</property>
<property name="text">
<string>Calculate fictive Cp</string>
</property>
</widget>
</item>
<item>
<spacer name="horizontalSpacer">
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>40</width>
<height>20</height>
</size>
</property>
</spacer>
</item>
</layout>
</item>
</layout>
</widget>
<customwidgets>
<customwidget>
<class>PlotWidget</class>
<extends>QGraphicsView</extends>
<header>pyqtgraph</header>
</customwidget>
<customwidget>
<class>CheckCombobox</class>
<extends>QComboBox</extends>
<header>..lib.forms</header>
</customwidget>
</customwidgets>
<resources/>
<connections>
<connection>
<sender>buttonBox</sender>
<signal>accepted()</signal>
<receiver>Dialog</receiver>
<slot>accept()</slot>
<hints>
<hint type="sourcelabel">
<x>248</x>
<y>254</y>
</hint>
<hint type="destinationlabel">
<x>157</x>
<y>274</y>
</hint>
</hints>
</connection>
<connection>
<sender>buttonBox</sender>
<signal>rejected()</signal>
<receiver>Dialog</receiver>
<slot>reject()</slot>
<hints>
<hint type="sourcelabel">
<x>316</x>
<y>260</y>
</hint>
<hint type="destinationlabel">
<x>286</x>
<y>274</y>
</hint>
</hints>
</connection>
</connections>
</ui>

0
src/pkm.vogel.nmreval.desktop → src/resources/pkm.vogel.nmreval.desktop
View File