示例#1
0
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()
示例#2
0
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()
示例#3
0
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)