def setUp(self): # create the GLWidget and load the default engines self.glwidget = Avogadro.GLWidget() self.glwidget.loadDefaultEngines() self.molecule = Avogadro.molecules.addMolecule() self.molecule.addAtom() self.glwidget.molecule = self.molecule
def newGLWidget(self): glWidget = Avogadro.GLWidget() glWidget.loadDefaultEngines() glWidget.quality = 4 toolGroup = Avogadro.ToolGroup() tool = Avogadro.PluginManager.instance.tool('Navigate', None) toolGroup.append(tool) glWidget.toolGroup = toolGroup self.objects.append(glWidget) self.objects.append(toolGroup) self.objects.append(tool) return glWidget
def test_performAction(self): glwidget = Avogadro.GLWidget() molecule = Avogadro.molecules.addMolecule() glwidget.molecule = molecule molecule.addAtom().atomicNumber = 6 for extension in self.extensions: if extension.name == "Hydrogens": extension.setMolecule(molecule) actions = extension.actions for action in actions: #print action.text(), " = ", extension.menuPath(action) if action.text() == "Add Hydrogens": command = extension.performAction(action, glwidget) command.redo() self.assertEqual(molecule.numAtoms, 5)
def _test_constructors(self): self.qwidget = QWidget() self.glwidget2 = Avogadro.GLWidget(self.qwidget)
#!/usr/bin/env python2 from __future__ import print_function import os.path import argparse parser = argparse.ArgumentParser() parser.add_argument("xyzfilename", nargs="+") args = parser.parse_args() import Avogadro # mol = Avogadro.molecules.addMolecule() for xyzfilename in args.xyzfilename: molfile = Avogadro.MoleculeFile.readFile(xyzfilename) mol = molfile.molecule(0) print(type(mol)) widget = Avogadro.GLWidget(mol) widget.setMolecule(mol) # Avogadro.GLWidget.setBackground("white")