def test_toon_shading():
from chemlab.db import ChemlabDB, CirDB
from chemlab.io import datafile
from chemlab.graphics import colors
from chemlab.core.molecule import guess_bonds
cdb = ChemlabDB()
#mol = cdb.get('molecule', 'example.norbornene')
mol = datafile('tests/data/3ZJE.pdb').read('system')
v = QtViewer()
#v.widget.post_processing = FXAAEffect(v.widget)
#v.widget.post_processing = SSAOEffect(v.widget, kernel_size=64, kernel_radius=1.0, ssao_power=2.0)
v.widget.camera.autozoom(mol.r_array)
#sr = v.add_renderer(AtomRenderer, mol.r_array,
# mol.type_array, 'impostors',
# shading='toon')
#sr = v.add_renderer(AtomRenderer, mol.r_array,
# mol.type_array, 'polygons',
# shading='toon')
ar = v.add_renderer(BallAndStickRenderer,
mol.r_array, mol.type_array,
guess_bonds(mol.r_array, mol.type_array),
shading='toon')
v.run()
def test_toon_shading():
from chemlab.core.molecule import guess_bonds
cdb = ChemlabDB()
#mol = cdb.get('molecule', 'example.norbornene')
mol = datafile('tests/data/3ZJE.pdb').read('system')
v = QtViewer()
#v.widget.post_processing = FXAAEffect(v.widget)
#v.widget.post_processing = SSAOEffect(v.widget, kernel_size=64, kernel_radius=1.0, ssao_power=2.0)
v.widget.camera.autozoom(mol.r_array)
#sr = v.add_renderer(AtomRenderer, mol.r_array,
# mol.type_array, 'impostors',
# shading='toon')
#sr = v.add_renderer(AtomRenderer, mol.r_array,
# mol.type_array, 'polygons',
# shading='toon')
ar = v.add_renderer(BallAndStickRenderer,
mol.r_array,
mol.type_array,
guess_bonds(mol.r_array, mol.type_array),
shading='toon')
v.run()
def test_bond_guessing():
from chemlab.core.molecule import guess_bonds
from chemlab.db import ChemlabDB, CirDB
from chemlab.graphics import display_molecule
from chemlab.io import datafile
#mol = ChemlabDB().get('molecule', 'example.norbornene')
import time
#mol = CirDB().get('molecule', 'caffeine')
mol = datafile('tests/data/3ZJE.pdb').read('molecule')
t = time.time()
bonds = guess_bonds(mol.r_array, mol.type_array)
print 'elapsed', time.time() - t
mol.bonds = bonds
display_molecule(mol)