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")
