diff --git a/src/gui_qt/_py/basewindow.py b/src/gui_qt/_py/basewindow.py
index 3b24795..d916548 100644
--- a/src/gui_qt/_py/basewindow.py
+++ b/src/gui_qt/_py/basewindow.py
@@ -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
diff --git a/src/gui_qt/dsc/glass_dialog.py b/src/gui_qt/dsc/glass_dialog.py
index f815b7a..b7afe09 100644
--- a/src/gui_qt/dsc/glass_dialog.py
+++ b/src/gui_qt/dsc/glass_dialog.py
@@ -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]
diff --git a/src/gui_qt/fit/fit_toolbar.py b/src/gui_qt/fit/fit_toolbar.py
index 4cfa091..283c335 100644
--- a/src/gui_qt/fit/fit_toolbar.py
+++ b/src/gui_qt/fit/fit_toolbar.py
@@ -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]
diff --git a/src/gui_qt/io/dscreader.py b/src/gui_qt/io/dscreader.py
index a9b83a0..1ebda46 100644
--- a/src/gui_qt/io/dscreader.py
+++ b/src/gui_qt/io/dscreader.py
@@ -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])
diff --git a/src/gui_qt/main/mainwindow.py b/src/gui_qt/main/mainwindow.py
index 80935b6..d91b3ac 100644
--- a/src/gui_qt/main/mainwindow.py
+++ b/src/gui_qt/main/mainwindow.py
@@ -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)
diff --git a/src/gui_qt/main/management.py b/src/gui_qt/main/management.py
index b8758b2..ab07037 100644
--- a/src/gui_qt/main/management.py
+++ b/src/gui_qt/main/management.py
@@ -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):
diff --git a/src/nmreval/io/dsc.py b/src/nmreval/io/dsc.py
index b531bd4..4aaf606 100644
--- a/src/nmreval/io/dsc.py
+++ b/src/nmreval/io/dsc.py
@@ -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]])
diff --git a/src/resources/_ui/basewindow.ui b/src/resources/_ui/basewindow.ui
index bf3de79..01987b8 100644
--- a/src/resources/_ui/basewindow.ui
+++ b/src/resources/_ui/basewindow.ui
@@ -247,6 +247,7 @@
+
@@ -1021,6 +1022,14 @@
TNMH...
+
+
+ true
+
+
+ Exclude region
+
+