From 2e45d526222e916a414ac7e31ff14f081e53b320 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Mon, 2 Nov 2020 20:58:58 +0100
Subject: [PATCH] Better error handling in superposition dialog to avoid
crashing the GUI
---
modules/gui/pymod/dng/menu.py | 4 ++++
modules/gui/pymod/dng/superpositiondialog.py | 16 +++++++++++-----
2 files changed, 15 insertions(+), 5 deletions(-)
diff --git a/modules/gui/pymod/dng/menu.py b/modules/gui/pymod/dng/menu.py
index 487eec75c..cab4b648f 100644
--- a/modules/gui/pymod/dng/menu.py
+++ b/modules/gui/pymod/dng/menu.py
@@ -212,6 +212,10 @@ class SceneMenu(QMenu):
gfx_ent_1.UpdatePositions()
gfx.Scene().CenterOn(gfx_ent_2)
LogScript('RMSD: %.3f'%sd.rmsd)
+ elif sd.superposition_error != None:
+ LogScript('Superposition Failed: ' + sd.superposition_error)
+ else:
+ LogScript('Superposition Failed!')
class WindowMenu(QMenu):
def __init__(self, parent=None):
diff --git a/modules/gui/pymod/dng/superpositiondialog.py b/modules/gui/pymod/dng/superpositiondialog.py
index 351cf4f97..790ce49ae 100644
--- a/modules/gui/pymod/dng/superpositiondialog.py
+++ b/modules/gui/pymod/dng/superpositiondialog.py
@@ -122,6 +122,7 @@ class SuperpositionDialog(QtWidgets.QDialog):
self.rmsd_superposed_atoms = None
self.rmsd = None
self.fraction_superposed = None
+ self.superposition_error = None
self._mmethod_dict = {'number': 'number',
'index': 'index',
'local alignment': 'local-aln',
@@ -223,11 +224,16 @@ class SuperpositionDialog(QtWidgets.QDialog):
view_one = self._chain_one.selected_chain
view_two = self._chain_two.selected_chain
atoms = self._GetAtomSelection()
- sp = Superpose(view_two, view_one,
- self._mmethod_dict[str(self._methods.currentText())],
- atoms, iterative=self._iterative,
- max_iterations=self._it_in.value(),
- distance_threshold=self._dist_in.value())
+ try:
+ sp = Superpose(view_two, view_one,
+ self._mmethod_dict[str(self._methods.currentText())],
+ atoms, iterative=self._iterative,
+ max_iterations=self._it_in.value(),
+ distance_threshold=self._dist_in.value())
+ except Exception as e:
+ # mark as failed by setting superposition_error and let caller handle it
+ self.superposition_error = str(e)
+ return
self.rmsd = sp.rmsd
if self._iterative:
self.rmsd_superposed_atoms = sp.rmsd_superposed_atoms
--
GitLab