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()