less buggy than before in dsc and t1
This commit is contained in:
dominik
parent
dc906972e9
commit
16ccc3eb3d
@ -1,5 +1,6 @@
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from __future__ import annotations
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from pathlib import Path
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from typing import Union
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import numpy as np
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from pyqtgraph import PlotDataItem
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@ -62,7 +63,13 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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for r in reference:
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self.add_reference(ref=r)
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def add_sample(self, fname: Union[Path, str]):
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def __call__(self, fname: Path | str):
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self.clear_plots()
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self.add_sample(fname)
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return self
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def add_sample(self, fname: Path | str):
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self.sample = self.calibrator.set_measurement(fname, mode='sample')
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self.fname = self.sample.fname
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@ -95,13 +102,13 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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@QtCore.pyqtSlot(name='on_delempty_button_clicked')
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def remove_empty(self):
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self.empty_label.setText('Empty measurement')
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self.empty_label.setText('No empty measurement')
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self.calibrator.empty = None
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self.update_plots()
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@QtCore.pyqtSlot(name='on_ref_add_pushButton_clicked')
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def add_reference(self, ref=None):
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def add_reference(self, ref: str | Path = None):
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if ref is None:
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ref, _ = QtWidgets.QFileDialog.getOpenFileName(directory=str(self.fname.parent))
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@ -127,9 +134,6 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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self.calibrator.remove_reference(self.reference_tableWidget.item(idx, 0).data(QtCore.Qt.UserRole))
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self.reference_tableWidget.removeRow(idx)
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print(self.calibrator.reference)
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self.update_plots()
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@QtCore.pyqtSlot(QtWidgets.QListWidgetItem, name='on_step_listWidget_itemChanged')
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@ -153,16 +157,15 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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self.sample_idx = None
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self.clear_plots()
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@QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonGroup_buttonClicked')
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def update_plots(self, _=None):
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def get_data(self, ):
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if self.sample_idx is None:
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return
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rate = self.current_run[0]
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slope_type = {self.none_radioButton: None,
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self.isotherm_radioButton: 'iso',
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self.slope_radioButton: 'curve'}[self.buttonGroup.checkedButton()]
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rate = self.current_run[0]
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try:
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raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx,
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slope=slope_type)
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@ -170,21 +173,38 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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_msg = QtWidgets.QMessageBox.warning(self, 'No rate found', e.args[0])
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return
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self.raw_sample.setData(x=raw_sample[0], y=raw_sample[1])
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self.drift_sample.setData(x=drift_value[0]/60., y=drift_value[1])
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self.slope_graph.setData(x=slope[0]/60., y=slope[1])
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if empty_data is not None:
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self.empty_sample.setData(x=empty_data[0], y=empty_data[1])
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self.calibrator.ref_list = []
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for row in range(self.reference_tableWidget.rowCount()):
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self.calibrator.ref_list.append(self.reference_tableWidget.cellWidget(row, 1).get_reference())
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self.calib_graph.clear()
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calib_x, calib_y, regions = self.calibrator.get_calibration(rate)
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drift_value[0] /= 60.
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slope[0] /= 60.
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if calib_x is not None:
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sample_data[0] *= calib_x[0]
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sample_data[0] += calib_x[1]
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if self.cp_checkBox.isChecked():
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sample_data[1] *= calib_y
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return sample_data, raw_sample, empty_data, drift_value, slope, calib_x, calib_y, regions
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@QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonGroup_buttonClicked')
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@QtCore.pyqtSlot(int, name='on_cp_checkBox_stateChanged')
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def update_plots(self, _=None):
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sample_data, raw_sample, empty_data, drift_value, slope, calib_x, calib_y, regions = self.get_data()
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self.raw_sample.setData(x=raw_sample[0], y=raw_sample[1])
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self.drift_sample.setData(x=drift_value[0], y=drift_value[1])
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self.slope_graph.setData(x=slope[0], y=slope[1])
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if empty_data is not None:
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self.empty_sample.setData(x=empty_data[0], y=empty_data[1])
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self.calib_graph.clear()
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if calib_x is not None:
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for ref_zoom, onset, grad_points in regions:
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ref_plot = PlotDataItem(x=ref_zoom[0], y=ref_zoom[1])
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@ -200,14 +220,7 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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self.calib_graph.addItem(PlotDataItem(x=[ref_zoom[0, 0], ref_zoom[0, -1]], y=[0, 0],
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pen={'color': 'r', 'dash': (2, 5)}))
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else:
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calib_x = [1, 0]
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calib_y = 1
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if self.cp_checkBox.isChecked():
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self.baseline_sample.setData(x=calib_x[0]*sample_data[0]+calib_x[1], y=calib_y*sample_data[1])
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else:
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self.baseline_sample.setData(x=calib_x[0]*sample_data[0]+calib_x[1], y=sample_data[1])
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self.baseline_sample.setData(x=sample_data[0], y=sample_data[1])
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def clear_plots(self):
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for plot in [self.raw_sample, self.baseline_sample, self.empty_sample, self.drift_sample, self.slope_graph]:
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@ -215,39 +228,31 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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self.calib_graph.clear()
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def accept(self):
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run_list = []
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for i in range(self.step_listWidget.count()):
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if self.step_listWidget.item(i).checkState() == QtCore.Qt.Checked:
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run_list.append(i)
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def export_data(self, filesave=False, close_after=True):
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try:
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sample_data = self.get_data()[0]
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except TypeError:
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return
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if self.baseline_groupBox.isChecked():
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empty = self.empty
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slope = {self.none_radioButton: None,
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self.isotherm_radioButton: 'iso',
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self.slope_radioButton: 'heat'}[self.buttonGroup.checkedButton()]
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rate, mode = self.current_run
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new_val = Points(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})')
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if filesave:
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new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_')))
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else:
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empty = None
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slope = None
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if self.reference_groupBox.isChecked():
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calibrations = []
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for j, ref in enumerate(self.references):
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calibrations.append((ref, self.reference_tableWidget.cellWidget(j, 1).get_reference()))
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else:
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calibrations = None
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new_vals = []
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for run in run_list:
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mode, rate, _, _ = self.sample.steps[run]
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xy = self.sample.curve(rate, mode, empty=empty, slope=slope, calibration=calibrations)
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new_vals.append(Points(xy[0], xy[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})'))
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self.data_read.emit(new_vals)
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self.data_read.emit([new_val])
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if close_after:
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super().accept()
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@QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonBox_clicked')
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def button_clicked(self, bttn: QtWidgets.QAbstractButton):
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bttn_value = self.buttonBox.standardButton(bttn)
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if bttn_value in (self.buttonBox.Ok, self.buttonBox.Apply, self.buttonBox.Save):
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self.export_data(filesave=bttn_value==self.buttonBox.Save, close_after=bttn_value==self.buttonBox.Ok)
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else:
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super().close()
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class ReferenceComboBox(QtWidgets.QComboBox):
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def __init__(self, *args, **kwargs):
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@ -163,7 +163,7 @@ class QT1Widget(QtWidgets.QDialog, Ui_t1dialog):
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if self.coupling[idx].choice is not None:
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for (name, kw_name, opts) in self.coupling[idx].choice:
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widgt = SelectionWidget(name, kw_name, opts)
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widgt.comboBox.currentIndexChanged.connect(self.update_coupling)
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widgt.comboBox.currentIndexChanged.connect(self.update_coupling_parameter)
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self.verticalLayout_4.addWidget(widgt)
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self.cp_parameter.append(widgt)
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@ -1,7 +1,7 @@
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from __future__ import annotations
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from pathlib import Path
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import re
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from collections import namedtuple
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from typing import Union
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import numpy as np
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try:
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@ -19,7 +19,7 @@ class DSCSample:
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DSC_RUN_RE = re.compile(r'(\d+)\) DSC')
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DSC_END_RE = re.compile(r'DSC8[50]00 MANUAL TUNE')
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def __init__(self, fname: Union[str, Path]):
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def __init__(self, fname: str | Path):
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fname = Path(fname)
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if fname.exists():
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self.fname = fname
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@ -32,7 +32,7 @@ class DSCSample:
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self.read_file(fname)
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def read_file(self, fname: Union[str, Path]):
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def read_file(self, fname: str | Path):
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fname = Path(fname)
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# file contains weird deg C character in stupiod ISO encoding
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@ -144,7 +144,7 @@ class DSCCalibrator:
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self.ref_list = []
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def set_measurement(self,
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fname: Union[str, Path, DSCSample], mode: str = 'sample',
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fname: str | Path | DSCSample, mode: str = 'sample',
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reference: ReferenceValue = Cyclohexane):
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if mode not in ['sample', 'empty', 'reference']:
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raise ValueError(f'Unknown mode {mode}, not "sample", "empty", "reference"')
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@ -164,7 +164,7 @@ class DSCCalibrator:
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return fname
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def remove_reference(self, fname: Union[str, Path]):
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def remove_reference(self, fname: str | Path):
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fname = Path(fname)
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i = None
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for i, ref in enumerate(self.reference):
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@ -1,3 +1,3 @@
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# coding=utf-8
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__version__ = '0.1'
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__version__ = '0.1.1'
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__releasename__ = 'Snobilikat'
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