Also add moiety formula after checkcif

dkratzert · Sep 10, 2023 · c3f01b0 · c3f01b0
1 parent 28d0764
commit c3f01b0
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Showing 2 changed files with 8 additions and 1 deletion.
diff --git a/finalcif/appwindow.py b/finalcif/appwindow.py
@@ -1016,7 +1016,12 @@ def do_offline_checkcif(self) -> None:
         runner.tick.connect(self.append_to_ciflog_without_newline)
         runner.finished.connect(lambda: self.ui.CheckcifButton.setEnabled(True))
         runner.run_process()
-        app.processEvents()
+        runner.formula.connect(self.add_moiety_furmula)
+
+    def add_moiety_furmula(self, formula_moiety):
+        moiety = self.ui.cif_main_table.getTextFromKey(key='_chemical_formula_moiety', col=Column.CIF)
+        if formula_moiety and moiety in ['', '?'] and not self.cif.is_multi_cif:
+            self.ui.cif_main_table.setText(key='_chemical_formula_moiety', txt=formula_moiety, column=Column.EDIT)
 
     def append_to_ciflog_without_newline(self, text: str = '') -> None:
         self.ui.CheckCifLogPlainTextEdit.moveCursor(QtGui.QTextCursor.End)

diff --git a/finalcif/tools/process.py b/finalcif/tools/process.py
@@ -14,6 +14,7 @@
 
 class PlatonRunner(QtCore.QObject):
     finished = QtCore.pyqtSignal(bool)
+    formula = QtCore.pyqtSignal(str)
     tick = QtCore.pyqtSignal(str)
 
     def __init__(self, parent, output_widget: QPlainTextEdit, log_widget: QPlainTextEdit, cif_file: Path):
@@ -80,6 +81,7 @@ def _parse_chk_file(self):
         for num, line in enumerate(self.chk_file_text.splitlines(keepends=False)):
             if line.startswith('# MoietyFormula'):
                 self.formula_moiety = ' '.join(line.split(' ')[2:])
+                self.formula.emit(self.formula_moiety)
             if line.startswith('# Z'):
                 self.Z = line[19:24].strip(' ')