IPKM/nmreval
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Merge branch 'master' into 234-value-tooltip

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This commit is contained in:
Dominik Demuth 2024-02-07 19:00:12 +01:00
commit c81450843e
8 changed files with 65 additions and 31 deletions
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5
src/gui_qt/_py/basewindow.py
View File

@ -365,6 +365,9 @@ class Ui_BaseWindow(object):
self.actionBinning.setObjectName("actionBinning")
self.actionTNMH = QtWidgets.QAction(BaseWindow)
self.actionTNMH.setObjectName("actionTNMH")
self.actionExclude_region = QtWidgets.QAction(BaseWindow)
self.actionExclude_region.setCheckable(True)
self.actionExclude_region.setObjectName("actionExclude_region")
self.menuSave.addAction(self.actionSave)
self.menuSave.addAction(self.actionExportGraphic)
self.menuSave.addAction(self.action_save_fit_parameter)
@ -419,6 +422,7 @@ class Ui_BaseWindow(object):
self.menuLimits.addAction(self.action_no_range)
self.menuLimits.addAction(self.action_x_range)
self.menuLimits.addAction(self.action_custom_range)
self.menuLimits.addAction(self.actionExclude_region)
self.menuFit.addAction(self.action_FitWidget)
self.menuFit.addSeparator()
self.menuFit.addAction(self.action_create_fit_function)
@ -631,6 +635,7 @@ class Ui_BaseWindow(object):
self.actionTNMH_model.setText(_translate("BaseWindow", "Tg , Hodge, TNMH,,,"))
self.actionBinning.setText(_translate("BaseWindow", "Binning..."))
self.actionTNMH.setText(_translate("BaseWindow", "TNMH..."))
self.actionExclude_region.setText(_translate("BaseWindow", "Exclude region"))
from ..data.datawidget.datawidget import DataWidget
from ..data.integral_widget import IntegralWidget
from ..data.point_select import PointSelectWidget

28
src/gui_qt/dsc/glass_dialog.py
View File

@ -136,8 +136,8 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
max_x = max(max_x, data.x.max())
item = QtWidgets.QListWidgetItem(name)
item.setCheckState(QtCore.Qt.Checked)
item.setData(QtCore.Qt.UserRole, key)
item.setCheckState(QtCore.Qt.CheckState.Checked)
item.setData(QtCore.Qt.ItemDataRole.UserRole, key)
item.setForeground(mkBrush(c.rgb()))
self.listWidget.addItem(item)
@ -191,10 +191,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
for idx in range(self.listWidget.count()):
item = self.listWidget.item(idx)
if item.checkState() == QtCore.Qt.Unchecked:
if item.checkState() == QtCore.Qt.CheckState.Unchecked:
continue
key = item.data(QtCore.Qt.UserRole)
key = item.data(QtCore.Qt.ItemDataRole.UserRole)
plot = self._plots[key]
data, _ = self._dsc[key]
@ -214,7 +214,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
item = self.listWidget.item(idx)
tree_item = QtWidgets.QTreeWidgetItem([item.text()])
values = self._tg_value.get(item.data(QtCore.Qt.UserRole))
values = self._tg_value.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
if values is not None:
for name, pos in values.items():
@ -223,7 +223,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
self.tg_tree.addTopLevelItem(tree_item)
key = item.data(QtCore.Qt.UserRole)
key = item.data(QtCore.Qt.ItemDataRole.UserRole)
plot = self._plots[key]
data, _ = self._dsc[key]
@ -251,7 +251,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
@QtCore.pyqtSlot(QtWidgets.QListWidgetItem)
def change_visibility(self, item: QtWidgets.QListWidgetItem):
is_checked = bool(item.checkState())
plot = self._plots[item.data(QtCore.Qt.UserRole)]
plot = self._plots[item.data(QtCore.Qt.ItemDataRole.UserRole)]
for val in plot:
val.setVisible(is_checked)
@ -275,10 +275,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
self.tnmh_tree.clear()
for idx in range(self.listWidget.count()):
item = self.listWidget.item(idx)
if item.checkState() == QtCore.Qt.Unchecked:
if item.checkState() == QtCore.Qt.CheckState.Unchecked:
continue
key = item.data(QtCore.Qt.UserRole)
key = item.data(QtCore.Qt.ItemDataRole.UserRole)
data = self.get_fictive(key, baselines)
@ -292,7 +292,7 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
item = self.listWidget.item(idx)
tree_item = QtWidgets.QTreeWidgetItem([item.text()])
values = self._fit.get(item.data(QtCore.Qt.UserRole))
values = self._fit.get(item.data(QtCore.Qt.ItemDataRole.UserRole))
if values is not None:
child_item = QtWidgets.QTreeWidgetItem([values.parameter_string()])
@ -305,10 +305,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
ret_dic = {}
for idx in range(self.listWidget.count()):
item = self.listWidget.item(idx)
if item.checkState() == QtCore.Qt.Unchecked:
if item.checkState() == QtCore.Qt.CheckState.Unchecked:
continue
key = item.data(QtCore.Qt.UserRole)
key = item.data(QtCore.Qt.ItemDataRole.UserRole)
cp = None
if self.fictive_export_check.isChecked():
@ -332,10 +332,10 @@ class TgCalculator(QtWidgets.QWizard, Ui_DSCEvalDialog):
m = []
for idx in range(self.listWidget.count()):
item = self.listWidget.item(idx)
if item.checkState() == QtCore.Qt.Unchecked:
if item.checkState() == QtCore.Qt.CheckState.Unchecked:
continue
key = item.data(QtCore.Qt.UserRole)
key = item.data(QtCore.Qt.ItemDataRole.UserRole)
data, _ = self._dsc[key]
try:
tg_value = self._tg_value[key][tg_type][0]

6
src/gui_qt/fit/fit_toolbar.py
View File

@ -58,7 +58,8 @@ class FitToolbar(QtWidgets.QToolBar):
@QtCore.pyqtSlot(QtWidgets.QAction)
def change_limit_type(self, action: QtWidgets.QAction):
is_custom = (action.text() == 'Custom')
is_custom = (action.text() in ['Custom', 'Exclude region'])
print(is_custom)
for w in [self.label, self.label2, self.lineedit, self.lineedit2]:
w.setEnabled(is_custom)
@ -93,5 +94,6 @@ class FitToolbar(QtWidgets.QToolBar):
return {
'None': 'none',
'Visible x range': 'x',
'Custom': self.region.getRegion(),
'Custom': ('in', self.region.getRegion()),
'Exclude region': ('out', self.region.getRegion()),
}[action_text]

9
src/gui_qt/io/dscreader.py
View File

@ -264,11 +264,16 @@ class QDSCReader(QtWidgets.QDialog, Ui_Dialog):
except TypeError:
return
if self.cp_checkBox.isChecked() and self.references:
y_label = 'cp'
else:
y_label = 'q'
rate, mode = self.current_run
new_val = DSC(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}K-min ({mode}, {y_label})')
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_{y_label}{mode}.dat'.replace(' ', '_')))
close_after = False
else:
self.data_read.emit([new_val])

4
src/gui_qt/main/mainwindow.py
View File

@ -888,7 +888,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.fit_dialog.load(self.management.active_sets)
for item in self.fit_dialog.preview_lines:
self.current_graph_widget.add_external(item)
if self.action_custom_range.isChecked():
if self.action_custom_range.isChecked() or self.actionExclude_region.isChecked():
self.current_graph_widget.add_external(self.fit_toolbar.region)
block_window = True
@ -904,7 +904,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
if self.current_graph_widget is None:
return
if action == self.action_custom_range and self.fit_dialog.isVisible():
if action in [self.action_custom_range, self.actionExclude_region] and self.fit_dialog.isVisible():
self.current_graph_widget.add_external(self.fit_toolbar.region)
else:
self.current_graph_widget.remove_external(self.fit_toolbar.region)

5
src/gui_qt/main/management.py
View File

@ -511,13 +511,16 @@ class UpperManagement(QtCore.QObject):
_x = data_i.x
# options for fit limits 'none', 'x', ('in', custom region), ('out', excluded region)
if fit_limits == 'none':
inside = slice(None)
elif fit_limits == 'x':
x_lim, _ = self.graphs[self.current_graph].ranges
inside = np.where((_x >= x_lim[0]) & (_x <= x_lim[1]))
elif fit_limits[0] == 'in':
inside = np.where((_x >= fit_limits[1][0]) & (_x <= fit_limits[1][1]))
else:
inside = np.where((_x >= fit_limits[0]) & (_x <= fit_limits[1]))
inside = np.where((_x < fit_limits[1][0]) | (_x > fit_limits[1][1]))
try:
if isinstance(we, str):

30
src/nmreval/io/dsc.py
View File

@ -11,7 +11,8 @@ try:
from scipy.integrate import simpson
except ImportError:
from scipy.integrate import simps as simpson
from scipy.interpolate import interp1d
from scipy.interpolate import CubicSpline
ReferenceValue = namedtuple('Reference', ['name', 'transitions'])
Cyclohexane = ReferenceValue('Cyclohexane', [(-87.06+273.15, 79.58), (6.54+273.15, None)])
@ -38,7 +39,7 @@ class DSCSample:
def read_file(self, fname: str | Path) -> None:
fname = Path(fname)
# file contains weird deg C character in stupiod ISO encoding
# file contains weird deg C character in stupid ISO encoding
with fname.open('r', encoding='iso-8859-15') as f:
ii = 1
for line in f:
@ -144,9 +145,12 @@ class DSCCalibrator:
self.reference = []
self.ref_list = []
def set_measurement(self,
fname: str | Path | DSCSample, mode: str = 'sample',
reference: ReferenceValue = Cyclohexane):
def set_measurement(
self: DSCCalibrator,
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"')
if mode == 'reference' and not isinstance(reference, ReferenceValue):
@ -266,7 +270,12 @@ class DSCCalibrator:
return sol
def get_data(self, idx: int, slope: str = 'iso', limits: tuple[float, float] = None):
def get_data(
self: DSCCalibrator,
idx: int,
slope: str = 'iso',
limits: tuple[float, float] = None
) -> tuple[np.ndarray, np.ndarray, np.ndarray,np.ndarray | None, np.ndarray]:
if self.sample.steps[idx][0] == 'i':
raise ValueError('baseline correction is not implemented for isotherms')
@ -292,7 +301,7 @@ class DSCCalibrator:
empty_y = empty_data[1]
if self.sample.length(idx) != self.empty.length(idx_empty):
with np.errstate(all='ignore'):
empty_y = interp1d(empty_data[2]-empty_data[2, 0], empty_data[1], fill_value='extrapolate')(sample_data[2, 0])
empty_y = CubicSpline(empty_data[2]-empty_data[2, 0], empty_data[1], extrapolate=True)(sample_data[2] - sample_data[2, 0])
sample_data[1] -= empty_y
drift_value = sample_data.copy()[(2, 1), :]
@ -346,9 +355,10 @@ class DSCCalibrator:
offset = region[0, 0]
sample_data[1] -= m * (sample_data[2] - region[1, 0]) + offset
line = np.array([[sample_data[2, 0], sample_data[2, -1]],
[m * (sample_data[2, 0] - region[1, 0]) + offset,
m * (sample_data[2, -1] - region[1, 0]) + offset]])
line = np.array([
[sample_data[2, 0], sample_data[2, -1]],
[m * (sample_data[2, 0] - region[1, 0]) + offset, m * (sample_data[2, -1] - region[1, 0]) + offset]
])
else:
line = np.array([[sample_data[2, 0], sample_data[2, -1]], [0, 0]])

9
src/resources/_ui/basewindow.ui
View File

@ -247,6 +247,7 @@
<addaction name="action_no_range"/>
<addaction name="action_x_range"/>
<addaction name="action_custom_range"/>
<addaction name="actionExclude_region"/>
</widget>
<addaction name="action_FitWidget"/>
<addaction name="separator"/>
@ -1021,6 +1022,14 @@
<string>TNMH...</string>
</property>
</action>
<action name="actionExclude_region">
<property name="checkable">
<bool>true</bool>
</property>
<property name="text">
<string>Exclude region</string>
</property>
</action>
</widget>
<customwidgets>
<customwidget>