less buggy than before in dsc and t1

This commit is contained in:
dominik 2022-07-04 20:54:11 +02:00
parent dc906972e9
commit 16ccc3eb3d
4 changed files with 68 additions and 63 deletions

View File

@ -1,5 +1,6 @@
from __future__ import annotations
from pathlib import Path from pathlib import Path
from typing import Union
import numpy as np import numpy as np
from pyqtgraph import PlotDataItem from pyqtgraph import PlotDataItem
@ -62,7 +63,13 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
for r in reference: for r in reference:
self.add_reference(ref=r) 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.sample = self.calibrator.set_measurement(fname, mode='sample')
self.fname = self.sample.fname self.fname = self.sample.fname
@ -95,13 +102,13 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
@QtCore.pyqtSlot(name='on_delempty_button_clicked') @QtCore.pyqtSlot(name='on_delempty_button_clicked')
def remove_empty(self): def remove_empty(self):
self.empty_label.setText('Empty measurement') self.empty_label.setText('No empty measurement')
self.calibrator.empty = None self.calibrator.empty = None
self.update_plots() self.update_plots()
@QtCore.pyqtSlot(name='on_ref_add_pushButton_clicked') @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: if ref is None:
ref, _ = QtWidgets.QFileDialog.getOpenFileName(directory=str(self.fname.parent)) 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.calibrator.remove_reference(self.reference_tableWidget.item(idx, 0).data(QtCore.Qt.UserRole))
self.reference_tableWidget.removeRow(idx) self.reference_tableWidget.removeRow(idx)
print(self.calibrator.reference)
self.update_plots() self.update_plots()
@QtCore.pyqtSlot(QtWidgets.QListWidgetItem, name='on_step_listWidget_itemChanged') @QtCore.pyqtSlot(QtWidgets.QListWidgetItem, name='on_step_listWidget_itemChanged')
@ -153,16 +157,15 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
self.sample_idx = None self.sample_idx = None
self.clear_plots() self.clear_plots()
@QtCore.pyqtSlot(QtWidgets.QAbstractButton, name='on_buttonGroup_buttonClicked') def get_data(self, ):
def update_plots(self, _=None):
if self.sample_idx is None: if self.sample_idx is None:
return return
rate = self.current_run[0]
slope_type = {self.none_radioButton: None, slope_type = {self.none_radioButton: None,
self.isotherm_radioButton: 'iso', self.isotherm_radioButton: 'iso',
self.slope_radioButton: 'curve'}[self.buttonGroup.checkedButton()] self.slope_radioButton: 'curve'}[self.buttonGroup.checkedButton()]
rate = self.current_run[0]
try: try:
raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx, raw_sample, drift_value, sample_data, empty_data, slope = self.calibrator.get_data(self.sample_idx,
slope=slope_type) slope=slope_type)
@ -170,21 +173,38 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
_msg = QtWidgets.QMessageBox.warning(self, 'No rate found', e.args[0]) _msg = QtWidgets.QMessageBox.warning(self, 'No rate found', e.args[0])
return 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 = [] self.calibrator.ref_list = []
for row in range(self.reference_tableWidget.rowCount()): for row in range(self.reference_tableWidget.rowCount()):
self.calibrator.ref_list.append(self.reference_tableWidget.cellWidget(row, 1).get_reference()) 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) 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: if calib_x is not None:
for ref_zoom, onset, grad_points in regions: for ref_zoom, onset, grad_points in regions:
ref_plot = PlotDataItem(x=ref_zoom[0], y=ref_zoom[1]) 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], self.calib_graph.addItem(PlotDataItem(x=[ref_zoom[0, 0], ref_zoom[0, -1]], y=[0, 0],
pen={'color': 'r', 'dash': (2, 5)})) pen={'color': 'r', 'dash': (2, 5)}))
else: self.baseline_sample.setData(x=sample_data[0], y=sample_data[1])
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])
def clear_plots(self): def clear_plots(self):
for plot in [self.raw_sample, self.baseline_sample, self.empty_sample, self.drift_sample, self.slope_graph]: for plot in [self.raw_sample, self.baseline_sample, self.empty_sample, self.drift_sample, self.slope_graph]:
@ -215,39 +228,31 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
self.calib_graph.clear() self.calib_graph.clear()
def accept(self): def export_data(self, filesave=False, close_after=True):
run_list = [] try:
for i in range(self.step_listWidget.count()): sample_data = self.get_data()[0]
if self.step_listWidget.item(i).checkState() == QtCore.Qt.Checked: except TypeError:
run_list.append(i) return
if self.baseline_groupBox.isChecked(): rate, mode = self.current_run
empty = self.empty new_val = Points(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})')
slope = {self.none_radioButton: None,
self.isotherm_radioButton: 'iso', if filesave:
self.slope_radioButton: 'heat'}[self.buttonGroup.checkedButton()] new_val.savetxt(self.fname.with_name(f'{self.fname.stem} {rate}K-min {mode}.dat'.replace(' ', '_')))
else: else:
empty = None self.data_read.emit([new_val])
slope = None
if self.reference_groupBox.isChecked():
calibrations = []
for j, ref in enumerate(self.references):
calibrations.append((ref, self.reference_tableWidget.cellWidget(j, 1).get_reference()))
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)
if close_after:
super().accept() 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:
super().close()
class ReferenceComboBox(QtWidgets.QComboBox): class ReferenceComboBox(QtWidgets.QComboBox):
def __init__(self, *args, **kwargs): def __init__(self, *args, **kwargs):

View File

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

View File

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

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