less buggy than before in dsc and t1

nmreval/gui_qt/io/dscreader.py

@@ -1,5 +1,6 @@
+from __future__ import annotations
+
 from pathlib import Path
-from typing import Union
 
 import numpy as np
 from pyqtgraph import PlotDataItem
@@ -14,7 +15,7 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
     data_read = QtCore.pyqtSignal(list)
     file_ext = ['.txt', '.dsc']
 
-    def __init__(self, sample= None, empty=None, reference=None, parent=None):
+    def __init__(self, sample=None, empty=None, reference=None, parent=None):
         super().__init__(parent=parent)
         self.setupUi(self)
 
@@ -62,7 +63,13 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
                 for r in reference:
                     self.add_reference(ref=r)
 
-    def add_sample(self, fname: Union[Path,  str]):
+    def __call__(self, fname: Path | str):
+        self.clear_plots()
+        self.add_sample(fname)
+
+        return self
+
+    def add_sample(self, fname: Path | str):
         self.sample = self.calibrator.set_measurement(fname, mode='sample')
         self.fname = self.sample.fname
 
@@ -95,13 +102,13 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
     @QtCore.pyqtSlot(name='on_delempty_button_clicked')
     def remove_empty(self):
-        self.empty_label.setText('Empty measurement')
+        self.empty_label.setText('No empty measurement')
         self.calibrator.empty = None
 
         self.update_plots()
 
     @QtCore.pyqtSlot(name='on_ref_add_pushButton_clicked')
-    def add_reference(self, ref=None):
+    def add_reference(self, ref: str | Path = None):
         if ref is None:
             ref, _ = QtWidgets.QFileDialog.getOpenFileName(directory=str(self.fname.parent))
 
@@ -127,9 +134,6 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
         self.calibrator.remove_reference(self.reference_tableWidget.item(idx, 0).data(QtCore.Qt.UserRole))
 
         self.reference_tableWidget.removeRow(idx)
-
-        print(self.calibrator.reference)
-
         self.update_plots()
 
     @QtCore.pyqtSlot(QtWidgets.QListWidgetItem, name='on_step_listWidget_itemChanged')
@@ -153,16 +157,15 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
             self.sample_idx = None
             self.clear_plots()
 
-    @QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonGroup_buttonClicked')
-    def update_plots(self, _=None):
+    def get_data(self, ):
         if self.sample_idx is None:
             return
 
+        rate = self.current_run[0]
         slope_type = {self.none_radioButton: None,
                       self.isotherm_radioButton: 'iso',
                       self.slope_radioButton: 'curve'}[self.buttonGroup.checkedButton()]
 
-        rate = self.current_run[0]
         try:
             raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx,
                                                                                                slope=slope_type)
@@ -170,21 +173,38 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
             _msg = QtWidgets.QMessageBox.warning(self, 'No rate found', e.args[0])
             return
 
-        self.raw_sample.setData(x=raw_sample[0], y=raw_sample[1])
-        self.drift_sample.setData(x=drift_value[0]/60., y=drift_value[1])
-        self.slope_graph.setData(x=slope[0]/60., y=slope[1])
-
-        if empty_data is not None:
-            self.empty_sample.setData(x=empty_data[0], y=empty_data[1])
-
         self.calibrator.ref_list = []
         for row in range(self.reference_tableWidget.rowCount()):
             self.calibrator.ref_list.append(self.reference_tableWidget.cellWidget(row, 1).get_reference())
 
-        self.calib_graph.clear()
-
         calib_x, calib_y, regions = self.calibrator.get_calibration(rate)
 
+        drift_value[0] /= 60.
+        slope[0] /= 60.
+
+        if calib_x is not None:
+            sample_data[0] *= calib_x[0]
+            sample_data[0] += calib_x[1]
+
+            if self.cp_checkBox.isChecked():
+                sample_data[1] *= calib_y
+
+        return sample_data, raw_sample, empty_data, drift_value, slope, calib_x, calib_y, regions
+
+    @QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonGroup_buttonClicked')
+    @QtCore.pyqtSlot(int, name='on_cp_checkBox_stateChanged')
+    def update_plots(self, _=None):
+        sample_data, raw_sample, empty_data, drift_value, slope, calib_x, calib_y, regions = self.get_data()
+
+        self.raw_sample.setData(x=raw_sample[0], y=raw_sample[1])
+        self.drift_sample.setData(x=drift_value[0], y=drift_value[1])
+        self.slope_graph.setData(x=slope[0], y=slope[1])
+
+        if empty_data is not None:
+            self.empty_sample.setData(x=empty_data[0], y=empty_data[1])
+
+        self.calib_graph.clear()
+
         if calib_x is not None:
             for ref_zoom, onset, grad_points in regions:
                 ref_plot = PlotDataItem(x=ref_zoom[0], y=ref_zoom[1])
@@ -200,14 +220,7 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
                 self.calib_graph.addItem(PlotDataItem(x=[ref_zoom[0, 0], ref_zoom[0, -1]], y=[0, 0],
                                                       pen={'color': 'r', 'dash': (2, 5)}))
 
-        else:
-            calib_x = [1, 0]
-            calib_y = 1
-
-        if self.cp_checkBox.isChecked():
-            self.baseline_sample.setData(x=calib_x[0]*sample_data[0]+calib_x[1], y=calib_y*sample_data[1])
-        else:
-            self.baseline_sample.setData(x=calib_x[0]*sample_data[0]+calib_x[1], y=sample_data[1])
+        self.baseline_sample.setData(x=sample_data[0], y=sample_data[1])
 
     def clear_plots(self):
         for plot in [self.raw_sample, self.baseline_sample, self.empty_sample, self.drift_sample, self.slope_graph]:
@@ -215,38 +228,30 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
 
         self.calib_graph.clear()
 
-    def accept(self):
-        run_list = []
-        for i in range(self.step_listWidget.count()):
-            if self.step_listWidget.item(i).checkState() == QtCore.Qt.Checked:
-                run_list.append(i)
+    def export_data(self, filesave=False, close_after=True):
+        try:
+            sample_data = self.get_data()[0]
+        except TypeError:
+            return
 
-        if self.baseline_groupBox.isChecked():
-            empty = self.empty
-            slope = {self.none_radioButton: None,
-                     self.isotherm_radioButton: 'iso',
-                     self.slope_radioButton: 'heat'}[self.buttonGroup.checkedButton()]
+        rate, mode = self.current_run
+        new_val = Points(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})')
+
+        if filesave:
+            new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_')))
         else:
-            empty = None
-            slope = None
+            self.data_read.emit([new_val])
 
-        if self.reference_groupBox.isChecked():
-            calibrations = []
-            for j, ref in enumerate(self.references):
-                calibrations.append((ref, self.reference_tableWidget.cellWidget(j, 1).get_reference()))
+        if close_after:
+            super().accept()
+
+    @QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonBox_clicked')
+    def button_clicked(self, bttn: QtWidgets.QAbstractButton):
+        bttn_value = self.buttonBox.standardButton(bttn)
+        if bttn_value in (self.buttonBox.Ok, self.buttonBox.Apply, self.buttonBox.Save):
+            self.export_data(filesave=bttn_value==self.buttonBox.Save, close_after=bttn_value==self.buttonBox.Ok)
         else:
-            calibrations = None
-
-        new_vals = []
-
-        for run in run_list:
-            mode, rate, _, _ = self.sample.steps[run]
-            xy = self.sample.curve(rate, mode, empty=empty, slope=slope, calibration=calibrations)
-            new_vals.append(Points(xy[0], xy[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})'))
-
-        self.data_read.emit(new_vals)
-
-        super().accept()
+            super().close()
 
 
 class ReferenceComboBox(QtWidgets.QComboBox):

nmreval/gui_qt/nmr/t1widget.py

@@ -163,7 +163,7 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
         if self.coupling[idx].choice is not None:
             for (name, kw_name, opts) in self.coupling[idx].choice:
                 widgt = SelectionWidget(name, kw_name, opts)
-                widgt.comboBox.currentIndexChanged.connect(self.update_coupling)
+                widgt.comboBox.currentIndexChanged.connect(self.update_coupling_parameter)
                 self.verticalLayout_4.addWidget(widgt)
                 self.cp_parameter.append(widgt)
 

nmreval/io/dsc.py

@@ -1,7 +1,7 @@
+from __future__ import annotations
 from pathlib import Path
 import re
 from collections import namedtuple
-from typing import Union
 
 import numpy as np
 try:
@@ -19,7 +19,7 @@ class DSCSample:
     DSC_RUN_RE = re.compile(r'(\d+)\) DSC')
     DSC_END_RE = re.compile(r'DSC8[50]00 MANUAL TUNE')
 
-    def __init__(self, fname: Union[str, Path]):
+    def __init__(self, fname: str | Path):
         fname = Path(fname)
         if fname.exists():
             self.fname = fname
@@ -32,7 +32,7 @@ class DSCSample:
 
         self.read_file(fname)
 
-    def read_file(self, fname: Union[str, Path]):
+    def read_file(self, fname: str | Path):
         fname = Path(fname)
 
         # file contains weird deg C character in stupiod ISO encoding
@@ -144,7 +144,7 @@ class DSCCalibrator:
         self.ref_list = []
 
     def set_measurement(self,
-                        fname: Union[str, Path, DSCSample], mode: str = 'sample',
+                        fname: str | Path | DSCSample, mode: str = 'sample',
                         reference: ReferenceValue = Cyclohexane):
         if mode not in ['sample', 'empty', 'reference']:
             raise ValueError(f'Unknown mode {mode}, not "sample", "empty", "reference"')
@@ -164,7 +164,7 @@ class DSCCalibrator:
 
         return fname
 
-    def remove_reference(self, fname: Union[str, Path]):
+    def remove_reference(self, fname: str | Path):
         fname = Path(fname)
         i = None
         for i, ref in enumerate(self.reference):

nmreval/version.py

@@ -1,3 +1,3 @@
 # coding=utf-8
-__version__ = '0.1'
+__version__ = '0.1.1'
 __releasename__ = 'Snobilikat'