def test_cir(): db = CirDB() bz = db.get("molecule", "norbornene")
from chemlab.db import CirDB from chemlab.graphics import QtViewer from chemlab.graphics.renderers import AtomRenderer from chemlab.graphics.postprocessing import FXAAEffect, SSAOEffect # A series of compounds to display compounds = ["methane", "ethane", "propane", "butane"] db = CirDB() # Prepare the viewer v = QtViewer() v.widget.initializeGL() v.add_post_processing(SSAOEffect, kernel_size=128, kernel_radius=1.0) v.add_post_processing(FXAAEffect) for compound in compounds: mol = db.get("molecule", compound) rend = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array) v.widget.camera.autozoom(mol.r_array) # Give some extra zoom v.widget.camera.mouse_zoom(1.0) v.widget.toimage(300, 300).save(compound + '.png') # Cleanup v.remove_renderer(rend)