bugfixes (#188)

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

src/gui_qt/fit/fit_forms.py

@@ -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.CheckState.Unchecked if fixed else QtCore.Qt.CheckState.Checked)
-            self.fixed_check.setCheckState(QtCore.Qt.Unchecked if fixed else QtCore.Qt.Checked)
 
-        if glob is not None:
+        self.global_checkbox.setCheckState(QtCore.Qt.CheckState.Checked if glob else QtCore.Qt.CheckState.Unchecked)
-            self.global_checkbox.setCheckState(QtCore.Qt.Checked if glob else QtCore.Qt.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):

src/gui_qt/graphs/graphwindow.py

@@ -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):

src/gui_qt/lib/mdiarea.py

@@ -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)

src/gui_qt/main/mainwindow.py

@@ -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()

src/nmreval/fit/minimizer.py

@@ -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':
+                if p0_k is None:
-                    self._least_squares_single(data, p0_k, lb_k, ub_k, var_pars_k)
+                    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':
+                    elif mode == 'nm':
-                    self._nm_single(data, p0_k, lb_k, ub_k, var_pars_k)
+                        self._nm_single(data, p0_k, lb_k, ub_k, var_pars_k)
 
-                elif mode == 'odr':
+                    elif mode == 'odr':
-                    # ODR takes no bounds
+                        # ODR takes no bounds
-                    self._odr_single(data, p0_k, var_pars_k)
+                        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':
+                if not p0:
-                    self._least_squares_global(data_groups, p0, lb, ub, var_pars, data_pars)
+                    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':
+                else:
-                    self._nm_global(data_groups, p0, lb, ub, var_pars, data_pars)
+                    if mode == 'lsq':
+                        self._least_squares_global(data_groups, p0, lb, ub, var_pars, data_pars)
 
-                elif mode == 'odr':
+                    elif mode == 'nm':
-                    self._odr_global(data_groups, p0, var_pars, data_pars)
+                        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
 

src/nmreval/io/graceeditor.py

@@ -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<key>[\w\s]*\w)*\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<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()
 

src/nmreval/utils/__init__.py

@@ -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', '.')))