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bugfixes (#188)

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Bugfixes for several issues: closes #163, closes #151, closes #176, closes #138, closes #104

Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: IPKM/nmreval#188
This commit is contained in:
Dominik Demuth 2023-12-26 16:05:19 +00:00
parent 9815c0df40
commit 92a3933ed4
7 changed files with 90 additions and 27 deletions
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12
src/gui_qt/fit/fit_forms.py
View File

@ -10,6 +10,10 @@ from ..lib.tables import TableWidget
class FitModelWidget(QtWidgets.QWidget, Ui_FitParameter):
"""
Widget to show a global parameter
"""
value_requested = QtCore.pyqtSignal(object)
value_changed = QtCore.pyqtSignal(str)
state_changed = QtCore.pyqtSignal()
@ -73,11 +77,9 @@ class FitModelWidget(QtWidgets.QWidget, Ui_FitParameter):
if bds is not None:
self.set_bounds(*bds)
if fixed is not None:
self.fixed_check.setCheckState(QtCore.Qt.Unchecked if fixed else QtCore.Qt.Checked)
self.fixed_check.setCheckState(QtCore.Qt.CheckState.Unchecked if fixed else QtCore.Qt.CheckState.Checked)
if glob is not None:
self.global_checkbox.setCheckState(QtCore.Qt.Checked if glob else QtCore.Qt.Unchecked)
self.global_checkbox.setCheckState(QtCore.Qt.CheckState.Checked if glob else QtCore.Qt.CheckState.Unchecked)
def get_parameter(self):
try:
@ -126,7 +128,7 @@ class FitModelWidget(QtWidgets.QWidget, Ui_FitParameter):
is_text = True
self.global_checkbox.setCheckState(False)
self.set_fixed(is_text)
self.set_fixed(is_text or self.fixed_check.isChecked())
class QSaveModelDialog(QtWidgets.QDialog, Ui_SaveDialog):

34
src/gui_qt/graphs/graphwindow.py
View File

@ -27,6 +27,7 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
mouseDoubleClicked = QtCore.pyqtSignal()
positionClicked = QtCore.pyqtSignal(tuple, bool)
aboutToClose = QtCore.pyqtSignal(list)
newData = QtCore.pyqtSignal(list, str)
counter = itertools.count()
@ -87,6 +88,9 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
self.bwbutton.toggled.connect(self.change_background)
self.setAcceptDrops(True)
self.graphic.installEventFilter(self)
def _init_gui(self):
self.setWindowTitle('Graph ' + str(next(QGraphWindow.counter)))
@ -119,6 +123,34 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
for lineedit in [self.xmin_lineedit, self.xmax_lineedit, self.ymin_lineedit, self.ymax_lineedit]:
lineedit.setValidator(QtGui.QDoubleValidator())
def eventFilter(self, obj: QtCore.QObject, evt: QtCore.QEvent):
"""
Catch drag and Drop to prevent anything inside self.graphic to accept the events.
Without event filter, we cannot process it here and start file reading
"""
if evt.type() == QtCore.QEvent.Type.DragEnter:
evt.accept()
return True
elif evt.type() == QtCore.QEvent.Type.Drop:
return self._handle_drop(evt)
else:
return False
def dropEvent(self, evt: QtGui.QDropEvent):
return self._handle_drop(evt)
def _handle_drop(self, evt: QtGui.QDropEvent):
if evt.mimeData().hasUrls():
files = [str(url.toLocalFile()) for url in evt.mimeData().urls()]
self.newData.emit(files, self.id)
evt.accept()
return True
return False
def __contains__(self, item: str):
return item in self.sets
@ -304,6 +336,8 @@ class QGraphWindow(QtWidgets.QGraphicsView, Ui_GraphWindow):
if item in self.graphic.items():
self.graphic.removeItem(item)
self.show_legend()
@QtCore.pyqtSlot(bool, name='on_imag_button_toggled')
@QtCore.pyqtSlot(bool, name='on_real_button_toggled')
def set_imag_visible(self, visible: bool):

8
src/gui_qt/lib/mdiarea.py
View File

@ -7,8 +7,11 @@ from ..graphs.graphwindow import QGraphWindow
class MdiAreaTile(QtWidgets.QMdiArea):
newData = QtCore.pyqtSignal(list)
def __init__(self, parent=None):
super().__init__(parent=parent)
self.setAcceptDrops(True)
def tileSubWindowsVertically(self):
window_list = self.subWindowList()
@ -47,3 +50,8 @@ class MdiAreaTile(QtWidgets.QMdiArea):
if isinstance(wdgt, QGraphWindow) and wdgt.id == key:
self.setActiveSubWindow(win)
break
def dropEvent(self, evt):
if evt.mimeData().hasUrls():
files = [str(url.toLocalFile()) for url in evt.mimeData().urls()]
self.newData.emit(files)

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

@ -108,7 +108,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.fitlim_button.setIcon(get_icon('fit_region'))
self.toolBar_fit.addWidget(self.fitlim_button)
self.area.dragEnterEvent = self.dragEnterEvent
# self.area.dragEnterEvent = self.dragEnterEvent
while self.tabWidget.count() > 2:
self.tabWidget.removeTab(self.tabWidget.count()-1)
@ -201,6 +201,8 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
self.management.unset_state.connect(lambda x: self.datawidget.uncheck_sets(x))
self.management.fitFinished.connect(self.show_fit_results)
self.area.newData.connect(lambda x: self.management.load_files(x))
self.fit_dialog._management = self.management
self.fit_dialog.preview_emit.connect(self.show_fit_preview)
self.fit_dialog.fitStartSig.connect(self.start_fit)
@ -469,6 +471,7 @@ class NMRMainWindow(QtWidgets.QMainWindow, Ui_BaseWindow):
w.mousePositionChanged.connect(self.mousemoved)
w.aboutToClose.connect(self.management.delete_sets)
w.positionClicked.connect(self.point_selected)
w.newData.connect(lambda x, y: self.management.load_files(x, new_plot=y))
w.show()
graph_list = self.management.graphs.list()

41
src/nmreval/fit/minimizer.py
View File

@ -234,27 +234,37 @@ class FitRoutine(object):
# get variable parameter for fitter
p0_k, lb_k, ub_k, var_pars_k = self._prep_data(data)
if mode == 'lsq':
self._least_squares_single(data, p0_k, lb_k, ub_k, var_pars_k)
if p0_k is None:
self.make_results(data, data.para_keys, var_pars_k, data.para_keys, (len(data.para_keys), len(data.para_keys)),
err=None, corr=None, partial_corr=None)
else:
if mode == 'lsq':
self._least_squares_single(data, p0_k, lb_k, ub_k, var_pars_k)
elif mode == 'nm':
self._nm_single(data, p0_k, lb_k, ub_k, var_pars_k)
elif mode == 'nm':
self._nm_single(data, p0_k, lb_k, ub_k, var_pars_k)
elif mode == 'odr':
# ODR takes no bounds
self._odr_single(data, p0_k, var_pars_k)
elif mode == 'odr':
# ODR takes no bounds
self._odr_single(data, p0_k, var_pars_k)
else:
data_pars, p0, lb, ub, var_pars = self._prep_global(data_groups, linked_parameter)
if mode == 'lsq':
self._least_squares_global(data_groups, p0, lb, ub, var_pars, data_pars)
if not p0:
for data_k, p_k in zip(data_groups, data_pars):
self.make_results(data_k, p_k, [], p_k, (len(p_k), len(p_k)),
err=None, corr=None, partial_corr=None)
elif mode == 'nm':
self._nm_global(data_groups, p0, lb, ub, var_pars, data_pars)
else:
if mode == 'lsq':
self._least_squares_global(data_groups, p0, lb, ub, var_pars, data_pars)
elif mode == 'odr':
self._odr_global(data_groups, p0, var_pars, data_pars)
elif mode == 'nm':
self._nm_global(data_groups, p0, lb, ub, var_pars, data_pars)
elif mode == 'odr':
self._odr_global(data_groups, p0, var_pars, data_pars)
self.unprep_run()
@ -291,7 +301,10 @@ class FitRoutine(object):
vals.append([v_k.scaled_value, v_k.lb / v_k.scale, v_k.ub / v_k.scale])
var_pars.append(p_k)
pp, lb, ub = zip(*vals)
if vals:
pp, lb, ub = zip(*vals)
else:
pp = lb = ub = None
return pp, lb, ub, var_pars

16
src/nmreval/io/graceeditor.py
View File

@ -115,6 +115,7 @@ class GraceEditor:
return s
def parse(self, filename: str | pathlib.Path):
self.clear()
self.file = pathlib.Path(filename)
# we start always with the header
@ -215,10 +216,9 @@ class GraceEditor:
def _make_graph(self, line: str):
m = self._RE_GRAPH_START.match(line)
g_idx = int(m.group(1))
if g_idx < len(self.graphs):
while g_idx < len(self.graphs):
# this assumes that graphs are ordered in agr file even if missing, e.g. we read gß, g1, g3, ...
while g_idx != len(self.graphs):
self.graphs.append(GraceGraph(len(self.graphs)))
self.graphs.append(GraceGraph(len(self.graphs)))
self.graphs.append(GraceGraph(g_idx))
@ -354,8 +354,8 @@ class GraceHeader(list):
class GraceProperties(list):
_RE_ENTRY = re.compile(r'(?!.*(on|off)$)' # ignore lines that end with on or off
r'@\s*(?P<graph>[gs]\d+)?\s*' # @ maybe followed by g0 or s12
r'(?P<key>[\w\s]*)\s+' # key: stops at last space unless comma-separated values
r'(?P<val>(?:\s*[\d\w.+-]+\s*,)*\s*[\\{}\"\w.+\- ]+)', # one value, maybe more with commas
r'(?P<key>[\w\s]*\w)*\s+' # key: stops at last space unless comma-separated values
r'(?P<val>(?<!^)(?:\s*[\d\w.+-]+\s*,)*\s*[\S ]+)', # one value, maybe more with commas
re.IGNORECASE | re.VERBOSE)
_RE_ONOFF = re.compile(r'@\s(?P<graph>[gs]\d+)*\s*(?P<val>[\w\s]*)\s+(on|off)')
@ -730,7 +730,11 @@ class GraceRegion(list):
def _convert_to_value(parse_string):
tuples = parse_string.split(',')
if re.match(r'\".*\"', parse_string):
tuples = [parse_string]
else:
tuples = parse_string.split(',')
for i, v in enumerate(tuples):
v = v.strip()

1
src/nmreval/utils/__init__.py
View File

@ -8,7 +8,6 @@ UNSIGNED_NUMBER_RE = re.compile(r'[-+]?\d*[+p.]?\d+([eE][-+]?\d+)?', re.MULTILIN
def numbers_from_string(any_string: str) -> list[float]:
print(any_string)
matches = []
for m in NUMBER_RE.finditer(any_string):
matches.append(float(m.group().replace('p', '.')))