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glfw_bpr_example.py
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"""PenguinMol3D: 3D visualization of small compounds
Copyright (C) 2024 Yevhen Kustovskiy
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License along
with this program; if not, write to the Free Software Foundation, Inc.,
51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. """
import glfw
import glfw.GLFW as GLFW_CONSTANTS
from OpenGL.GLUT import *
from rdkit.Chem import MolFromMolFile, Kekulize
from PenguinMol3D.general.renderer import Renderer
from PenguinMol3D.objects.camera import Camera
from PenguinMol3D.objects.light.directional import Directional
from PenguinMol3D.objects.mol_3d import Mol3D
from PenguinMol3D.objects.molecular_scene import MolecularScene
from PenguinMol3D.objects.trackball import Trackball
from PenguinMol3D.materials.phong_material import PhongMaterial
class GLFWScreenshotExample:
def __init__(self):
self.title = "PenguinMol3D - Blinn-Phong Lighting Model example"
self.width = 1000
self.height = 800
self.window = None
self.running = True
self.prev_pos = None
self.make_glfw_window()
self.make_scene()
def make_glfw_window(self):
"""Create window and grab OpenGL context"""
glfw.init()
glfw.window_hint(GLFW_CONSTANTS.GLFW_CLIENT_API, GLFW_CONSTANTS.GLFW_OPENGL_API)
glfw.window_hint(GLFW_CONSTANTS.GLFW_RESIZABLE, GLFW_CONSTANTS.GLFW_FALSE)
glfw.window_hint(GLFW_CONSTANTS.GLFW_CONTEXT_VERSION_MAJOR, 3)
glfw.window_hint(GLFW_CONSTANTS.GLFW_CONTEXT_VERSION_MINOR, 1)
glfw.window_hint(GLFW_CONSTANTS.GLFW_SAMPLES, 8)
glfw.window_hint(GLFW_CONSTANTS.GLFW_DEPTH_BITS, 24)
self.window = glfw.create_window(self.width, self.height, self.title, None, None)
glfw.set_key_callback(self.window, self.key_callback)
glfw.set_cursor_pos_callback(self.window, self.mouse_cursor_callback)
glfw.set_window_close_callback(self.window, self.close_callback)
glfw.make_context_current(self.window)
"""GLFW specific methods to handle events"""
def close_callback(self, window):
self.running = False
def mouse_cursor_callback(self, window, xpos: float, ypos: float):
left_mouse_button = glfw.get_mouse_button(window, GLFW_CONSTANTS.GLFW_MOUSE_BUTTON_LEFT)
if left_mouse_button == GLFW_CONSTANTS.GLFW_PRESS:
if self.prev_pos:
"""Use trackball to convert previous and current cursor coordinates into rotational matrix"""
rotmat = Trackball.simulate_trackball([self.width, self.height],
[xpos, ypos],
[self.prev_pos[0], self.prev_pos[1]])
self.mol_3d.apply_transform(rotmat, local_coord=False)
self.prev_pos = (xpos, ypos)
right_mouse_button = glfw.get_mouse_button(window, GLFW_CONSTANTS.GLFW_MOUSE_BUTTON_RIGHT)
if right_mouse_button == GLFW_CONSTANTS.GLFW_PRESS:
if self.prev_pos:
"""Scale object to get effect similar to zoom in/zoom out"""
if self.prev_pos[1] < ypos:
self.mol_3d.scale(1.1, local_coord=True)
else:
self.mol_3d.scale(0.9, local_coord=True)
self.prev_pos = (xpos, ypos)
if left_mouse_button == GLFW_CONSTANTS.GLFW_RELEASE and \
right_mouse_button == GLFW_CONSTANTS.GLFW_RELEASE:
self.prev_pos = None
def key_callback(self, window, key: int, scancode: int, action: int, mods):
if key == GLFW_CONSTANTS.GLFW_KEY_ESCAPE and action == GLFW_CONSTANTS.GLFW_PRESS:
self.running = False
if key == GLFW_CONSTANTS.GLFW_KEY_S and action == GLFW_CONSTANTS.GLFW_PRESS:
self.renderer.save_frame(self.width, self.height, "penguinone.png")
def make_scene(self):
"""Create the Renderer object and setup the Scene"""
self.renderer = Renderer(clear_color=[1., 1., 1.])
self.scene = MolecularScene()
self.camera = Camera(angle_of_view=60,
aspect_ratio=self.width / self.height,
far=1000)
"""Load molecular data from file using one of the RDKit functions"""
mol_rdkit = MolFromMolFile(os.path.join(os.path.dirname(os.path.abspath(__file__)), "penguinone.sdf"),
sanitize=True,
removeHs=False)
Kekulize(mol_rdkit, clearAromaticFlags=True)
"""Pass rdkit Mol object as an argument to Mol3D constructor"""
self.mol_3d = Mol3D(mol_rdkit,
material_type=PhongMaterial,
color_scale=1.0)
self.scene.add_molecule(self.mol_3d)
self.camera.set_bb_based_position(self.mol_3d.bounding_box)
dl0 = Directional(color=[3.0, 3.0, 3.0])
dl0.set_position([8.,8.,8])
dl0.look_at(self.scene.get_position())
self.scene.add_child(dl0)
dl1 = Directional(color=[1.5, 1.5, 1.5])
dl1.set_position(self.camera.get_position())
dl1.look_at(self.scene.get_position())
self.scene.add_child(dl1)
dl2 = Directional(color=[3.0, 3.0, 3.0])
dl2.set_position([0., 8., 0.])
dl2.look_at(self.scene.get_position())
self.scene.add_child(dl2)
def run_application(self):
"""Run application event loop until user decides to quit"""
while self.running:
self.renderer.render(self.scene, self.camera)
glfw.swap_buffers(self.window)
glfw.poll_events()
glfw.destroy_window(self.window)
glfw.terminate()
if __name__ == "__main__":
app = GLFWScreenshotExample()
app.run_application()