def test_ball_and_stick_renderer(): from collections import defaultdict from chemlab.io import datafile from chemlab.db.cirdb import CirDB v = QtViewer() v.add_post_processing(SSAOEffect, kernel_radius = 0.15) #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") mol = datafile('tests/data/3ZJE.pdb').read('molecule') mol.bonds = find_bonds(mol) ar = v.add_renderer(BallAndStickRenderer, mol.r_array, mol.type_array, mol.bonds) # Try without bonds # ar2 = v.add_renderer(BallAndStickRenderer, mol.r_array + 0.5, mol.type_array, np.array([])) v.run()
def test_ball_and_stick_renderer(): from collections import defaultdict from chemlab.io import datafile from chemlab.db.cirdb import CirDB v = QtViewer() v.add_post_processing(SSAOEffect, kernel_radius=0.15) #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") mol = datafile('tests/data/3ZJE.pdb').read('molecule') mol.bonds = find_bonds(mol) ar = v.add_renderer(BallAndStickRenderer, mol.r_array, mol.type_array, mol.bonds) # Try without bonds # ar2 = v.add_renderer(BallAndStickRenderer, mol.r_array + 0.5, mol.type_array, np.array([])) v.run()
def test_ball_and_stick_renderer(): v = QtViewer() v.add_post_processing(SSAOEffect, kernel_radius=0.15) mol = datafile('tests/data/3ZJE.pdb').read('molecule') mol.bonds = find_bonds(mol) ar = v.add_renderer(BallAndStickRenderer, mol.r_array, mol.type_array, mol.bonds) # ar2 = v.add_renderer(BallAndStickRenderer, mol.r_array + 0.5, mol.type_array, np.array([])) v.run()
def test_ball_and_stick_renderer(): v = QtViewer() v.add_post_processing(SSAOEffect, kernel_radius = 0.15) mol = datafile('tests/data/3ZJE.pdb').read('molecule') mol.bonds = find_bonds(mol) ar = v.add_renderer(BallAndStickRenderer, mol.r_array, mol.type_array, mol.bonds) # ar2 = v.add_renderer(BallAndStickRenderer, mol.r_array + 0.5, mol.type_array, np.array([])) v.run()
def test_gamma(): cdb = ChemlabDB() mol = datafile('tests/data/3ZJE.pdb').read('system') v = QtViewer() v.widget.camera.autozoom(mol.r_array) v.widget.camera.orbit_y(3.14/3) sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='phong') v.add_post_processing(SSAOEffect, ssao_power=4.0) v.add_post_processing(GammaCorrectionEffect) v.run()
def test_gamma(): cdb = ChemlabDB() mol = datafile('tests/data/3ZJE.pdb').read('system') v = QtViewer() v.widget.camera.autozoom(mol.r_array) v.widget.camera.orbit_y(3.14/3) sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='phong') v.add_post_processing(SSAOEffect, ssao_power=4.0) v.add_post_processing(GammaCorrectionEffect) v.run()
def test_outline(): from chemlab.db import ChemlabDB, CirDB from chemlab.io import datafile from chemlab.graphics.postprocessing.outline import OutlineEffect cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') mol = datafile('tests/data/3ZJE.pdb').read('system') #mol = datafile('tests/data/water.gro').read('system') #mol = datafile('tests/data/benzene.mol').read('molecule') v = QtViewer() v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='toon') v.add_post_processing(OutlineEffect, 'depthnormal') v.add_post_processing(SSAOEffect, ssao_power=4.0) v.add_post_processing(FXAAEffect) v.add_post_processing(GammaCorrectionEffect) v.run()
def test_glow(): from PySide import QtCore cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') v = QtViewer() colors = np.array([(255, 0, 0, 255)] * mol.n_atoms) colors[0][3] = 0 v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(SphereImpostorRenderer, mol.r_array, [0.1] * mol.n_atoms, colors) ge = v.add_post_processing(GlowEffect) #v.add_post_processing(GammaCorrectionEffect) def changeglow(): #ge.radius = np.sin(time.time()*10.0) + 2.5 colors[0][3] = 255 * (np.sin(time.time() * 10.0) * 0.5 + 0.5) sr.update_colors(colors) v.widget.update() timer = QtCore.QTimer() timer.timeout.connect(changeglow) timer.start(10) v.run()
def test_glow(): from chemlab.db import ChemlabDB, CirDB from chemlab.io import datafile from chemlab.graphics.postprocessing.glow import GlowEffect from PySide import QtCore cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') #mol = datafile('tests/data/3ZJE.pdb').read('system') v = QtViewer() colors = np.array([(255, 0, 0, 255)] * mol.n_atoms) colors[0][3] = 0 v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(SphereImpostorRenderer, mol.r_array, [0.1] * mol.n_atoms, colors) ge = v.add_post_processing(GlowEffect) #v.add_post_processing(GammaCorrectionEffect) def changeglow(): #ge.radius = np.sin(time.time()*10.0) + 2.5 colors[0][3] = 255 * (np.sin(time.time() * 10.0) * 0.5 + 0.5) sr.update_colors(colors) v.widget.update() timer = QtCore.QTimer() timer.timeout.connect(changeglow) timer.start(10) #v.add_post_processing(SSAOEffect, ssao_power = 5.0) #v.add_post_processing(FXAAEffect) #v.add_post_processing(GammaCorrectionEffect) v.run()
def test_glow(): from chemlab.db import ChemlabDB, CirDB from chemlab.io import datafile from chemlab.graphics.postprocessing.glow import GlowEffect from PySide import QtCore cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') #mol = datafile('tests/data/3ZJE.pdb').read('system') v = QtViewer() colors = np.array([(255, 0, 0, 255)]*mol.n_atoms) colors[0][3] = 0 v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(SphereImpostorRenderer, mol.r_array, [0.1]*mol.n_atoms, colors) ge = v.add_post_processing(GlowEffect) #v.add_post_processing(GammaCorrectionEffect) def changeglow(): #ge.radius = np.sin(time.time()*10.0) + 2.5 colors[0][3] = 255 * (np.sin(time.time()*10.0)*0.5 + 0.5) sr.update_colors(colors) v.widget.update() timer = QtCore.QTimer() timer.timeout.connect(changeglow) timer.start(10) #v.add_post_processing(SSAOEffect, ssao_power = 5.0) #v.add_post_processing(FXAAEffect) #v.add_post_processing(GammaCorrectionEffect) v.run()
def test_multiple_post_processing(): v = QtViewer() cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') #mol = datafile('/home/gabriele/projects/LiCl/interface/loafintjc-heat/equilibrium.gro').read('system') sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='toon') # Adding multiple post processing effects v.add_post_processing(SSAOEffect) v.add_post_processing(GammaCorrectionEffect, 2.0) #v.add_post_processing(GammaCorrectionEffect, 2.0) #v.add_post_processing(FXAAEffect) v.run()
def test_glow(): from PySide import QtCore cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') v = QtViewer() colors = np.array([(255, 0, 0, 255)]*mol.n_atoms) colors[0][3] = 0 v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(SphereImpostorRenderer, mol.r_array, [0.1]*mol.n_atoms, colors) ge = v.add_post_processing(GlowEffect) #v.add_post_processing(GammaCorrectionEffect) def changeglow(): #ge.radius = np.sin(time.time()*10.0) + 2.5 colors[0][3] = 255 * (np.sin(time.time()*10.0)*0.5 + 0.5) sr.update_colors(colors) v.widget.update() timer = QtCore.QTimer() timer.timeout.connect(changeglow) timer.start(10) v.run()
def test_multiple_post_processing(): v = QtViewer() cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') #mol = datafile('/home/gabriele/projects/LiCl/interface/loafintjc-heat/equilibrium.gro').read('system') sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='toon') # Adding multiple post processing effects v.add_post_processing(SSAOEffect) v.add_post_processing(GammaCorrectionEffect, 2.0) #v.add_post_processing(GammaCorrectionEffect, 2.0) #v.add_post_processing(FXAAEffect) v.run()
def test_offline(): # Api for PNG saving v = QtViewer() mol = cdb.get('molecule', 'example.norbornene') sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='toon') v.add_post_processing(SSAOEffect, kernel_size=128) v.add_post_processing(FXAAEffect) ne = v.add_post_processing(NoEffect) v.widget.camera.autozoom(mol.r_array) def dump(): image = v.widget.toimage(2048, 2048) image.save("/tmp/hello.png") os.system("eog /tmp/hello.png") from PySide.QtCore import Qt v.key_actions[Qt.Key_A] = dump v.run()
def test_offline(): # Api for PNG saving v = QtViewer() mol = cdb.get('molecule', 'example.norbornene') sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='toon') v.add_post_processing(SSAOEffect, kernel_size=128) v.add_post_processing(FXAAEffect) ne = v.add_post_processing(NoEffect) v.widget.camera.autozoom(mol.r_array) def dump(): image = v.widget.toimage(2048, 2048) image.save("/tmp/hello.png") os.system("eog /tmp/hello.png") from PySide.QtCore import Qt v.key_actions[Qt.Key_A] = dump v.run()
def test_glow(): from chemlab.db import ChemlabDB, CirDB from chemlab.io import datafile from chemlab.graphics.postprocessing.glow import GlowEffect cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') #mol = datafile('tests/data/3ZJE.pdb').read('system') v = QtViewer() colors = np.array([(255, 0, 0, 255)]*mol.n_atoms) colors[0][3] = 0 v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(SphereImpostorRenderer, mol.r_array, [0.1]*mol.n_atoms, colors) v.add_post_processing(GlowEffect) #v.add_post_processing(SSAOEffect, ssao_power = 5.0) #v.add_post_processing(FXAAEffect) #v.add_post_processing(GammaCorrectionEffect) v.run()
def test_outline(): mol = cdb.get('molecule', 'example.norbornene') mol = datafile('tests/data/3ZJE.pdb').read('system') #mol = datafile('tests/data/water.gro').read('system') #mol = datafile('tests/data/benzene.mol').read('molecule') v = QtViewer() v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='toon') v.add_post_processing(OutlineEffect, 'depthnormal') v.add_post_processing(SSAOEffect, ssao_power=4.0) v.add_post_processing(FXAAEffect) v.add_post_processing(GammaCorrectionEffect) v.run()
def test_outline(): mol = cdb.get('molecule', 'example.norbornene') mol = datafile('tests/data/3ZJE.pdb').read('system') #mol = datafile('tests/data/water.gro').read('system') #mol = datafile('tests/data/benzene.mol').read('molecule') v = QtViewer() v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='toon') #v.add_post_processing(OutlineEffect, 'depthnormal') v.add_post_processing(OutlineEffect, 'depthnormal', color=[0, 0, 1]) v.add_post_processing(SSAOEffect, ssao_power=4.0) v.add_post_processing(FXAAEffect) v.add_post_processing(GammaCorrectionEffect) v.run()
def test_outline(): from chemlab.db import ChemlabDB, CirDB from chemlab.io import datafile from chemlab.graphics.postprocessing.outline import OutlineEffect cdb = ChemlabDB() mol = cdb.get('molecule', 'example.norbornene') mol = datafile('tests/data/3ZJE.pdb').read('system') #mol = datafile('tests/data/water.gro').read('system') #mol = datafile('tests/data/benzene.mol').read('molecule') v = QtViewer() v.widget.camera.autozoom(mol.r_array) sr = v.add_renderer(AtomRenderer, mol.r_array, mol.type_array, 'impostors', shading='toon') v.add_post_processing(OutlineEffect, 'depthonly') v.add_post_processing(FXAAEffect) v.add_post_processing(GammaCorrectionEffect) v.run()