231-dsc-empty-baseline #236
@ -136,8 +136,8 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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max_x = max(max_x, data.x.max())
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item = QtWidgets.QListWidgetItem(name)
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item.setCheckState(QtCore.Qt.Checked)
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item.setData(QtCore.Qt.UserRole, key)
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item.setCheckState(QtCore.Qt.CheckState.Checked)
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item.setData(QtCore.Qt.ItemDataRole.UserRole, key)
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item.setForeground(mkBrush(c.rgb()))
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self.listWidget.addItem(item)
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@ -191,10 +191,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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for idx in range(self.listWidget.count()):
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item = self.listWidget.item(idx)
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if item.checkState() == QtCore.Qt.Unchecked:
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if item.checkState() == QtCore.Qt.CheckState.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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plot = self._plots[key]
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data, _ = self._dsc[key]
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@ -214,7 +214,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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item = self.listWidget.item(idx)
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tree_item = QtWidgets.QTreeWidgetItem([item.text()])
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values = self._tg_value.get(item.data(QtCore.Qt.UserRole))
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values = self._tg_value.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
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if values is not None:
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for name, pos in values.items():
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@ -223,7 +223,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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self.tg_tree.addTopLevelItem(tree_item)
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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plot = self._plots[key]
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data, _ = self._dsc[key]
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@ -251,7 +251,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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@QtCore.pyqtSlot(QtWidgets.QListWidgetItem)
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def change_visibility(self, item: QtWidgets.QListWidgetItem):
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is_checked = bool(item.checkState())
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plot = self._plots[item.data(QtCore.Qt.UserRole)]
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plot = self._plots[item.data(QtCore.Qt.ItemDataRole.UserRole)]
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for val in plot:
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val.setVisible(is_checked)
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@ -275,10 +275,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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self.tnmh_tree.clear()
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for idx in range(self.listWidget.count()):
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item = self.listWidget.item(idx)
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if item.checkState() == QtCore.Qt.Unchecked:
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if item.checkState() == QtCore.Qt.CheckState.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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data = self.get_fictive(key, baselines)
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@ -292,7 +292,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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item = self.listWidget.item(idx)
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tree_item = QtWidgets.QTreeWidgetItem([item.text()])
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values = self._fit.get(item.data(QtCore.Qt.UserRole))
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values = self._fit.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
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if values is not None:
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child_item = QtWidgets.QTreeWidgetItem([values.parameter_string()])
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@ -305,10 +305,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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ret_dic = {}
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for idx in range(self.listWidget.count()):
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item = self.listWidget.item(idx)
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if item.checkState() == QtCore.Qt.Unchecked:
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if item.checkState() == QtCore.Qt.CheckState.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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cp = None
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if self.fictive_export_check.isChecked():
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@ -332,10 +332,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
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m = []
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for idx in range(self.listWidget.count()):
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item = self.listWidget.item(idx)
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if item.checkState() == QtCore.Qt.Unchecked:
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if item.checkState() == QtCore.Qt.CheckState.Unchecked:
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continue
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key = item.data(QtCore.Qt.UserRole)
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key = item.data(QtCore.Qt.ItemDataRole.UserRole)
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data, _ = self._dsc[key]
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try:
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tg_value = self._tg_value[key][tg_type][0]
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@ -264,11 +264,16 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
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except TypeError:
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return
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if self.cp_checkBox.isChecked() and self.references:
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y_label = 'cp'
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else:
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y_label = 'q'
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rate, mode = self.current_run
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new_val = DSC(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate} ({mode})')
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new_val = DSC(sample_data[0], sample_data[1], value=rate, name=f'{self.fname.stem} {rate}K-min ({mode}, {y_label})')
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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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new_val.savetxt(self.fname.with_name(f'{self.fname.stem}_{rate}K-min_{y_label}{mode}.dat'.replace(' ', '_')))
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close_after = False
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else:
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self.data_read.emit([new_val])
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@ -11,7 +11,8 @@ try:
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from scipy.integrate import simpson
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except ImportError:
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from scipy.integrate import simps as simpson
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from scipy.interpolate import interp1d
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from scipy.interpolate import CubicSpline
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ReferenceValue = namedtuple('Reference', ['name', 'transitions'])
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Cyclohexane = ReferenceValue('Cyclohexane', [(-87.06+273.15, 79.58), (6.54+273.15, None)])
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@ -38,7 +39,7 @@ class DSCSample:
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def read_file(self, fname: str | Path) -> None:
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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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# file contains weird deg C character in stupid ISO encoding
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with fname.open('r', encoding='iso-8859-15') as f:
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ii = 1
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for line in f:
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@ -144,9 +145,12 @@ class DSCCalibrator:
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self.reference = []
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self.ref_list = []
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def set_measurement(self,
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fname: str | Path | DSCSample, mode: str = 'sample',
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reference: ReferenceValue = Cyclohexane):
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def set_measurement(
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self: DSCCalibrator,
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fname: str | Path | DSCSample,
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mode: str = 'sample',
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reference: ReferenceValue = Cyclohexane
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):
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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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if mode == 'reference' and not isinstance(reference, ReferenceValue):
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@ -266,7 +270,12 @@ class DSCCalibrator:
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return sol
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def get_data(self, idx: int, slope: str = 'iso', limits: tuple[float, float] = None):
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def get_data(
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self: DSCCalibrator,
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idx: int,
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slope: str = 'iso',
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limits: tuple[float, float] = None
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) -> tuple[np.ndarray, np.ndarray, np.ndarray,np.ndarray | None, np.ndarray]:
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if self.sample.steps[idx][0] == 'i':
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raise ValueError('baseline correction is not implemented for isotherms')
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@ -292,7 +301,7 @@ class DSCCalibrator:
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empty_y = empty_data[1]
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if self.sample.length(idx) != self.empty.length(idx_empty):
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with np.errstate(all='ignore'):
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empty_y = interp1d(empty_data[2]-empty_data[2, 0], empty_data[1], fill_value='extrapolate')(sample_data[2, 0])
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empty_y = CubicSpline(empty_data[2]-empty_data[2, 0], empty_data[1], extrapolate=True)(sample_data[2] - sample_data[2, 0])
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sample_data[1] -= empty_y
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drift_value = sample_data.copy()[(2, 1), :]
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@ -346,9 +355,10 @@ class DSCCalibrator:
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offset = region[0, 0]
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sample_data[1] -= m * (sample_data[2] - region[1, 0]) + offset
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line = np.array([[sample_data[2, 0], sample_data[2, -1]],
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[m * (sample_data[2, 0] - region[1, 0]) + offset,
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m * (sample_data[2, -1] - region[1, 0]) + offset]])
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line = np.array([
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[sample_data[2, 0], sample_data[2, -1]],
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[m * (sample_data[2, 0] - region[1, 0]) + offset, m * (sample_data[2, -1] - region[1, 0]) + offset]
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])
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else:
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line = np.array([[sample_data[2, 0], sample_data[2, -1]], [0, 0]])
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