def test_wireframe_renderer():
v = QtViewer()
#v.widget.background_color = black
mol = Molecule([Atom("O", [-0.499, 0.249, 0.0]),
Atom("H", [-0.402, 0.249, 0.0]),
Atom("H", [-0.532, 0.198, 0.10])])
mol.bonds = np.array([[0, 1],[0, 2]])
mol = CirDB().get("molecule", "moronic acid")
ar = v.add_renderer(WireframeRenderer, mol.r_array, mol.type_array, mol.bonds)
# Try without bonds
#ar2 = v.add_renderer(WireframeRenderer, mol.r_array + 0.5, mol.type_array, np.array([]))
v.run()
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)
from chemlab.mviewer.representations import BallAndStickRepresentation
from chemlab.graphics.qt.qttrajectory import format_time
from .core import *
from chemlab.db import CirDB
from chemlab.io import datafile
from chemlab.core import System
import numpy as np
db = CirDB()
def display_system(system, autozoom=True):
'''Display a `~chemlab.core.System` instance at screen'''
viewer.clear()
viewer.add_representation(BallAndStickRepresentation, system)
if autozoom:
autozoom_()
viewer.update()
msg(str(system))
def display_molecule(mol, autozoom=True):
'''Display a `~chemlab.core.Molecule` instance in the viewer.
This function wraps the molecule in a system before displaying
it.
'''
def test_cir():
db = CirDB()
bz = db.get("molecule", "norbornene")
def test_cir():
db = CirDB()
bz = db.get("molecule", "norbornene")
