finalcif 140__tar.gz → 141__tar.gz

{finalcif-140 → finalcif-141}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.3
 Name: finalcif
-Version: 140
+Version: 141
 Summary: CIF file editor
 Project-URL: Homepage, https://dkratzert.de/finalcif.html
 Project-URL: Bug Tracker, https://github.com/dkratzert/FinalCif/issues

finalcif-141/finalcif/__init__.py

@@ -0,0 +1,2 @@
+
+VERSION = 141

{finalcif-140 → finalcif-141}/finalcif/appwindow.py

@@ -302,6 +302,7 @@ class AppWindow(QMainWindow):
         this method connects all signals to slots. Only a few mighjt be defined elsewere.
         """
         self.ui.datanameComboBox.currentIndexChanged.connect(self._load_block)
+        self.ui.datanameComboBox.delete_signal.connect(self._delete_current_block)
         ## main
         self.ui.BackPushButton.clicked.connect(self.back_to_main)
         self.ui.BackFromDepositPushButton.clicked.connect(self.back_to_main)
@@ -1566,6 +1567,11 @@ class AppWindow(QMainWindow):
             t = QtCore.QTimer(self)
             t.singleShot(1000, self.check_cecksums)
 
+    def _delete_current_block(self, index):
+        self.cif.delete_block(index)
+        self.add_data_names_to_combobox()
+        self.ui.datanameComboBox.setCurrentIndex(0)
+
     def set_vertical_header_width(self):
         """
         Sets the width of the vertical header to the length of the longest string in the list.
@@ -1604,8 +1610,6 @@ class AppWindow(QMainWindow):
             self.ui.ShredCifButton.setDisabled(True)
 
     def append_cif(self, cif_file: Path):
-        self.cif.save()
-        self.load_cif_file(filepath=self.cif.finalcif_file, load_changes=False)
         if not cif_file:
             cif_file = self.get_file_from_dialog()
         if not cif_file:
@@ -1613,11 +1617,14 @@ class AppWindow(QMainWindow):
         cif2 = CifContainer(cif_file)
         if cif2.is_multi_cif:
             show_general_warning(self, 'Can add single data CIFs only!')
+            return
         if cif2.block.name in [x.name for x in self.cif.doc]:
             show_general_warning(self, warn_text='Duplicate block',
-                                 info_text=f'Data block name "<b>{self.cif.block.name}</b>" '
+                                 info_text=f'Data block name "<b>{cif2.block.name}</b>" '
                                            f'already present in current CIF!')
             return
+        self.cif.save()
+        self.load_cif_file(filepath=self.cif.finalcif_file, load_changes=False)
         self.cif.doc.add_copied_block(block=cif2.block, pos=-1)
         self.cif.save()
         self.load_cif_file(filepath=self.cif.fileobj, load_changes=False)
@@ -1808,11 +1815,11 @@ class AppWindow(QMainWindow):
             # Add the CCDC number in case we have a deposition mail lying around:
             self.add_ccdc_number()
             if self.cif.shx and self.cif.shx.abin and not self.cif['_platon_squeeze_void_probe_radius']:
-                show_general_warning(self, f"A SQUEEZE refinement was detected.\n"
-                                           f"Please import the "
-                                           f"corresponding .sqf file from PLATON and\n"
-                                           f"complete the _platon_squeeze_void_content information"
-                                           f"in the 'Platon SQUEEZE voids' loop.")
+                show_general_warning(self, "A SQUEEZE refinement was detected.\n"
+                                           "Please import the "
+                                           "corresponding .sqf file from PLATON and\n"
+                                           "complete the _platon_squeeze_void_content information"
+                                           "in the 'Platon SQUEEZE voids' loop.")
         vheadlist = []
         for row_number in range(self.ui.cif_main_table.model().rowCount()):
             vheadlist.append(self.ui.cif_main_table.model().headerData(row_number, QtCore.Qt.Vertical))

{finalcif-140 → finalcif-141}/finalcif/cif/cif_file_io.py

@@ -126,6 +126,10 @@ class CifContainer():
         self.current_block = self.block.name
         self._on_load()
 
+    def delete_block(self, index: int) -> None:
+        del self.doc[index]
+        self.block: gemmi.cif.Block = self.doc[0]
+
     def _on_load(self) -> None:
         # will not ok with non-ascii characters in the res file:
         self.chars_ok = True

{finalcif-140 → finalcif-141}/finalcif/datafiles/p4p_reader.py

@@ -104,7 +104,7 @@ class P4PFile():
                 self.crystal_size = spline[1:4]
                 try:
                     # in Kelvin:
-                    self._temperature = float(spline[-1]) + 273.15
+                    self._temperature = round(float(spline[-1]) + 273.15, 6)
                 except ValueError:
                     pass
 

finalcif-141/finalcif/gui/block_combobox.py

@@ -0,0 +1,35 @@
+from PyQt5 import QtWidgets, QtCore
+
+
+class ComboBoxWithContextMenu(QtWidgets.QComboBox):
+    delete_signal = QtCore.pyqtSignal(int)
+
+    def __init__(self, parent=None):
+        super().__init__(parent)
+
+    def contextMenuEvent(self, event):
+        context_menu = QtWidgets.QMenu(self)
+        delete_action = context_menu.addAction(f"Delete block '{self.currentText()}'")
+        action = context_menu.exec_(self.mapToGlobal(event.pos()))
+        if action == delete_action and self.count() > 1:
+            self.delete_signal.emit(self.currentIndex())
+
+
+def delete_block(index):
+    # For testing only
+    print(f"Block with index {index} was deleted.")
+
+
+if __name__ == "__main__":
+    app = QtWidgets.QApplication([])
+    window = QtWidgets.QWidget()
+    layout = QtWidgets.QVBoxLayout(window)
+
+    combo_box = ComboBoxWithContextMenu()
+    combo_box.addItems(["Item 1", "Item 2", "Item 3"])
+    layout.addWidget(combo_box)
+
+    combo_box.delete_signal.connect(delete_block)
+
+    window.show()
+    app.exec_()

{finalcif-140 → finalcif-141}/finalcif/gui/finalcif_gui_ui.py

@@ -1741,7 +1741,7 @@ class Ui_FinalCifWindow(object):
         self.verticalLayout_33.setObjectName("verticalLayout_33")
         self.MainStackedWidget.addWidget(self.page_textTemplate)
         self.gridLayout_6.addWidget(self.MainStackedWidget, 2, 0, 1, 13)
-        self.datanameComboBox = QtWidgets.QComboBox(self.CifDataItemsFrame)
+        self.datanameComboBox = ComboBoxWithContextMenu(self.CifDataItemsFrame)
         self.datanameComboBox.setEditable(True)
         self.datanameComboBox.setMaxVisibleItems(20)
         self.datanameComboBox.setInsertPolicy(QtWidgets.QComboBox.InsertAtCurrent)
@@ -2181,6 +2181,7 @@ class Ui_FinalCifWindow(object):
         self.SumFormMainLabel.setText(_translate("FinalCifWindow", "Sum Formula"))
         self.appendCifPushButton.setText(_translate("FinalCifWindow", "Append CIF"))
 from finalcif.displaymol.molecule2D import MoleculeWidget
+from finalcif.gui.block_combobox import ComboBoxWithContextMenu
 from finalcif.gui.custom_classes import MyCifTable
 from finalcif.gui.equipmenttable import MyEQTableWidget
 from finalcif.gui.file_editor import QCodeEditor

{finalcif-140 → finalcif-141}/finalcif/gui/finalcif_gui_ui.ui

@@ -4082,7 +4082,7 @@ please add a publication author:</string>
          </widget>
         </item>
         <item row="0" column="1">
-         <widget class="QComboBox" name="datanameComboBox">
+         <widget class="ComboBoxWithContextMenu" name="datanameComboBox">
           <property name="editable">
            <bool>true</bool>
           </property>
@@ -4294,6 +4294,11 @@ please add a publication author:</string>
    <extends>QPlainTextEdit</extends>
    <header>finalcif.gui.file_editor.h</header>
   </customwidget>
+ <customwidget>
+   <class>ComboBoxWithContextMenu</class>
+   <extends>QComboBox</extends>
+   <header>finalcif.gui.block_combobox.h</header>
+  </customwidget>
  </customwidgets>
  <tabstops>
   <tabstop>publishedDepositionRadioButton</tabstop>

finalcif-140/finalcif/__init__.py

@@ -1,2 +0,0 @@
-
-VERSION = 140