def show(molecule, width=500, height=500, show_bonds=True, bonds_method='radii', bonds_param=None, camera=None, title='mogli'): """ Interactively show the given molecule with OpenGL. By default, bonds are drawn, if this is undesired the show_bonds parameter can be set to False. For information on the bond calculation, see Molecule.calculate_bonds. If you pass a tuple of camera position, center of view and an up vector to the camera parameter, the camera will be set accordingly. Otherwise the molecule will be viewed in the direction of the z axis, with the y axis pointing upward. """ global _camera molecule.positions -= np.mean(molecule.positions, axis=0) max_atom_distance = np.max(la.norm(molecule.positions, axis=1)) if show_bonds: molecule.calculate_bonds(bonds_method, bonds_param) # If GR3 was initialized earlier, it would use a different context, so # it will be terminated first. gr3.terminate() # Initialize GLFW and create an OpenGL context glfw.init() glfw.window_hint(glfw.SAMPLES, 16) window = glfw.create_window(width, height, title, None, None) glfw.make_context_current(window) glEnable(GL_MULTISAMPLE) # Set up the camera (it will be changed during mouse rotation) if camera is None: camera_distance = -max_atom_distance * 2.5 camera = ((0, 0, camera_distance), (0, 0, 0), (0, 1, 0)) camera = np.array(camera) _camera = camera # Create the GR3 scene gr3.setbackgroundcolor(255, 255, 255, 0) _create_gr3_scene(molecule, show_bonds) # Configure GLFW glfw.set_cursor_pos_callback(window, _mouse_move_callback) glfw.set_mouse_button_callback(window, _mouse_click_callback) glfw.swap_interval(1) # Start the GLFW main loop while not glfw.window_should_close(window): glfw.poll_events() width, height = glfw.get_window_size(window) glViewport(0, 0, width, height) _set_gr3_camera() glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT) gr3.drawimage(0, width, 0, height, width, height, gr3.GR3_Drawable.GR3_DRAWABLE_OPENGL) glfw.swap_buffers(window) glfw.terminate() gr3.terminate()
def draw_image(self): if not self.needs_refresh: return self.needs_refresh = False gr.clearws() gr.setwindow(0, self.w, 0, self.h) gr.setviewport(0, 1, 0, 1) gr3.setbackgroundcolor(1, 1, 1, 0) vertices, normals = gr3.triangulate(data, (1.0 / 64, 1.0 / 64, 1.0 / 128), (-0.5, -0.5, -0.5), self.isolevel) mesh = gr3.createmesh( len(vertices) * 3, vertices, normals, np.ones(vertices.shape)) gr3.drawmesh(mesh, 1, (0, 0, 0), (0, 0, 1), (0, 1, 0), (1, 1, 1), (1, 1, 1)) center = spherical_to_cartesian(-2, np.pi * self.y / self.h + np.pi / 2, np.pi * self.x / self.w) up = spherical_to_cartesian(1, np.pi * self.y / self.h + np.pi, np.pi * self.x / self.w) gr3.cameralookat(center[0], center[1], -0.25 + center[2], 0, 0, -0.25, up[0], up[1], up[2]) gr3.drawimage(0, self.w, 0, self.h, self.w, self.h, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) if self.export: gr3.export("mri.html", 800, 800) print("Saved current isosurface to mri.html") self.export = False gr3.clear() gr3.deletemesh(c_int(mesh.value))
def draw_image(self): if not self.needs_refresh: return self.needs_refresh = False w, h = (self.w, self.h) clearws() setwindow(0, self.w, 0, self.h) setviewport(0, 1, 0, 1) setbackgroundcolor(1, 1, 1, 0) vertices, normals = triangulate(data, \ (1.0/64, 1.0/64, 1.0/128), (-0.5, -0.5, -0.5), self.isolevel) mesh = createmesh(len(vertices)*3, vertices, normals, \ ones(vertices.shape)) drawmesh(mesh, 1, (0,0,0), (0,0,1), (0,1,0), (1,1,1), (1,1,1)) center = spherical_to_cartesian(-2, pi*self.y/self.h+pi/2, pi*self.x/self.w) up = spherical_to_cartesian(1, pi*self.y/self.h+pi, pi*self.x/self.w) cameralookat(center[0], center[1], -0.25+center[2], 0, 0, -0.25, up[0], up[1], up[2]) drawimage(0, self.w, 0, self.h, \ self.w, self.h, GR3_Drawable.GR3_DRAWABLE_GKS) if self.export: export("mri.html", 800, 800) print("Saved current isosurface to mri.html") self.export = False clear() deletemesh(c_int(mesh.value))
def draw_image(self): w, h = (self.w, self.h) clearws() setwindow(0, self.w, 0, self.h) setviewport(0, 1, 0, 1) setbackgroundcolor(1, 1, 1, 0) vertices, normals = triangulate(data, \ (1.0/64, 1.0/64, 1.0/128), (-0.5, -0.5, -0.5), self.isolevel) mesh = createmesh(len(vertices)*3, vertices, normals, \ ones(vertices.shape)) drawmesh(mesh, 1, (0, 0, 0), (0, 0, 1), (0, 1, 0), (1, 1, 1), (1, 1, 1)) center = spherical_to_cartesian(-2, pi * self.y / self.h + pi / 2, pi * self.x / self.w) up = spherical_to_cartesian(1, pi * self.y / self.h + pi, pi * self.x / self.w) cameralookat(center[0], center[1], -0.25 + center[2], 0, 0, -0.25, up[0], up[1], up[2]) drawimage(0, self.w, 0, self.h, \ self.w, self.h, GR3_Drawable.GR3_DRAWABLE_GKS) if self.export: export("mri.html", 800, 800) print("Saved current isosurface to mri.html") self.export = False clear() deletemesh(c_int(mesh.value))
def show(molecule, width=500, height=500, show_bonds=True, bonds_method='radii', bonds_param=None, camera=None, title='mogli'): """ Interactively show the given molecule with OpenGL. By default, bonds are drawn, if this is undesired the show_bonds parameter can be set to False. For information on the bond calculation, see Molecule.calculate_bonds. If you pass a tuple of camera position, center of view and an up vector to the camera parameter, the camera will be set accordingly. Otherwise the molecule will be viewed in the direction of the z axis, with the y axis pointing upward. """ global _camera molecule.positions -= np.mean(molecule.positions, axis=0) max_atom_distance = np.max(la.norm(molecule.positions, axis=1)) if show_bonds: molecule.calculate_bonds(bonds_method, bonds_param) # If GR3 was initialized earlier, it would use a different context, so # it will be terminated first. gr3.terminate() # Initialize GLFW and create an OpenGL context glfw.init() glfw.window_hint(glfw.SAMPLES, 16) window = glfw.create_window(width, height, title, None, None) glfw.make_context_current(window) glEnable(GL_MULTISAMPLE) # Set up the camera (it will be changed during mouse rotation) if camera is None: camera_distance = -max_atom_distance*2.5 camera = ((0, 0, camera_distance), (0, 0, 0), (0, 1, 0)) camera = np.array(camera) _camera = camera # Create the GR3 scene gr3.setbackgroundcolor(255, 255, 255, 0) _create_gr3_scene(molecule, show_bonds) # Configure GLFW glfw.set_cursor_pos_callback(window, _mouse_move_callback) glfw.set_mouse_button_callback(window, _mouse_click_callback) glfw.swap_interval(1) # Start the GLFW main loop while not glfw.window_should_close(window): glfw.poll_events() width, height = glfw.get_window_size(window) glViewport(0, 0, width, height) _set_gr3_camera() glClear(GL_COLOR_BUFFER_BIT | GL_DEPTH_BUFFER_BIT) gr3.drawimage(0, width, 0, height, width, height, gr3.GR3_Drawable.GR3_DRAWABLE_OPENGL) glfw.swap_buffers(window) glfw.terminate() gr3.terminate()
def _plot_iso(v): global _plt viewport = _plt.kwargs['viewport'] if viewport[3] - viewport[2] < viewport[1] - viewport[0]: width = viewport[3] - viewport[2] center_x = 0.5 * (viewport[0] + viewport[1]) x_min = max(center_x - 0.5 * width, viewport[0]) x_max = min(center_x + 0.5 * width, viewport[1]) y_min = viewport[2] y_max = viewport[3] else: height = viewport[1] - viewport[0] center_y = 0.5 * (viewport[2] + viewport[3]) x_min = viewport[0] x_max = viewport[1] y_min = max(center_y - 0.5 * height, viewport[2]) y_max = min(center_y + 0.5 * height, viewport[3]) gr.selntran(0) usable_vs = v[np.abs(v) != np.inf] if np.prod(usable_vs.shape) == 0: return v_max = usable_vs.max() v_min = usable_vs.min() if v_min == v_max: return uint16_max = np.iinfo(np.uint16).max v = (np.clip(v, v_min, v_max) - v_min) / (v_max - v_min) * uint16_max values = v.astype(np.uint16) nx, ny, nz = v.shape isovalue = _plt.kwargs.get('isovalue', 0.5) rotation = np.radians(_plt.kwargs.get('rotation', 40)) tilt = np.radians(_plt.kwargs.get('tilt', 70)) gr3.clear() mesh = gr3.createisosurfacemesh(values, (2 / (nx - 1), 2 / (ny - 1), 2 / (nz - 1)), (-1., -1., -1.), int(isovalue * uint16_max)) color = _plt.kwargs.get('color', (0.0, 0.5, 0.8)) gr3.setbackgroundcolor(1, 1, 1, 0) gr3.drawmesh(mesh, 1, (0, 0, 0), (0, 0, 1), (0, 1, 0), color, (1, 1, 1)) r = 2.5 gr3.cameralookat(r * np.sin(tilt) * np.sin(rotation), r * np.cos(tilt), r * np.sin(tilt) * np.cos(rotation), 0, 0, 0, 0, 1, 0) gr3.drawimage(x_min, x_max, y_min, y_max, 500, 500, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) gr3.deletemesh(mesh) gr.selntran(1)
def _plot_iso(v): global _plt viewport = _plt.kwargs['viewport'] if viewport[3] - viewport[2] < viewport[1] - viewport[0]: width = viewport[3] - viewport[2] center_x = 0.5 * (viewport[0] + viewport[1]) x_min = max(center_x - 0.5 * width, viewport[0]) x_max = min(center_x + 0.5 * width, viewport[1]) y_min = viewport[2] y_max = viewport[3] else: height = viewport[1] - viewport[0] center_y = 0.5 * (viewport[2] + viewport[3]) x_min = viewport[0] x_max = viewport[1] y_min = max(center_y - 0.5 * height, viewport[2]) y_max = min(center_y + 0.5 * height, viewport[3]) gr.selntran(0) usable_vs = v[np.abs(v) != np.inf] if np.prod(usable_vs.shape) == 0: return v_max = usable_vs.max() v_min = usable_vs.min() if v_min == v_max: return uint16_max = np.iinfo(np.uint16).max v = (np.clip(v, v_min, v_max) - v_min) / (v_max - v_min) * uint16_max values = v.astype(np.uint16) nx, ny, nz = v.shape isovalue = _plt.kwargs.get('isovalue', 0.5) rotation = np.radians(_plt.kwargs.get('rotation', 40)) tilt = np.radians(_plt.kwargs.get('tilt', 70)) gr3.clear() mesh = gr3.createisosurfacemesh(values, (2/(nx-1), 2/(ny-1), 2/(nz-1)), (-1., -1., -1.), int(isovalue * uint16_max)) color = _plt.kwargs.get('color', (0.0, 0.5, 0.8)) gr3.setbackgroundcolor(1, 1, 1, 0) gr3.drawmesh(mesh, 1, (0, 0, 0), (0, 0, 1), (0, 1, 0), color, (1, 1, 1)) r = 2.5 gr3.cameralookat(r*np.sin(tilt)*np.sin(rotation), r*np.cos(tilt), r*np.sin(tilt)*np.cos(rotation), 0, 0, 0, 0, 1, 0) gr3.drawimage(x_min, x_max, y_min, y_max, 500, 500, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) gr3.deletemesh(mesh) gr.selntran(1)
def draw(molecule, xmin=0, xmax=1, ymin=0, ymax=1, width=2000, height=2000, show_bonds=True, bonds_method='radii', bonds_param=None, camera=None): """ Draw the given molecule with the GR framework. By default, bonds are drawn, if this is undesired the show_bonds parameter can be set to False. For information on the bond calculation, see Molecule.calculate_bonds. If you pass a tuple of camera position, center of view and an up vector to the camera parameter, the camera will be set accordingly. Otherwise the molecule will be viewed in the direction of the z axis, with the y axis pointing upward. """ global _camera molecule.positions -= np.mean(molecule.positions, axis=0) max_atom_distance = np.max(la.norm(molecule.positions, axis=1)) if show_bonds: molecule.calculate_bonds(bonds_method, bonds_param) if camera is None: camera_distance = -max_atom_distance * 2.5 camera = ((0, 0, camera_distance), (0, 0, 0), (0, 1, 0)) camera = np.array(camera) _camera = camera # Create the GR3 scene gr3.setbackgroundcolor(255, 255, 255, 0) _set_gr3_camera() _create_gr3_scene(molecule, show_bonds) glEnable(GL_DEPTH_TEST) gr3.setquality(gr3.GR3_Quality.GR3_QUALITY_OPENGL_16X_SSAA) gr3.drawimage(xmin, xmax, ymin, ymax, width, height, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) glBindFramebuffer(GL_FRAMEBUFFER, 0) glDisable(GL_DEPTH_TEST)
def export(molecule, file_name, width=500, height=500, show_bonds=True, bonds_method='radii', bonds_param=None, camera=None): """ Draw the given molecule into a given file. The file type is determined by the file extension, e.g. '.png' or '.html'. By default, bonds are drawn, if this is undesired the show_bonds parameter can be set to False. For information on the bond calculation, see Molecule.calculate_bonds. If you pass a tuple of camera position, center of view and an up vector to the camera parameter, the camera will be set accordingly. Otherwise the molecule will be viewed in the direction of the z axis, with the y axis pointing upward. """ global _camera molecule.positions -= np.mean(molecule.positions, axis=0) max_atom_distance = np.max(la.norm(molecule.positions, axis=1)) if show_bonds: molecule.calculate_bonds(bonds_method, bonds_param) if camera is None: if _camera is None: camera_distance = -max_atom_distance * 2.5 camera = ((0, 0, camera_distance), (0, 0, 0), (0, 1, 0)) else: camera = _camera camera = np.array(camera) _camera = camera # Create the GR3 scene gr3.setbackgroundcolor(255, 255, 255, 0) _set_gr3_camera() _create_gr3_scene(molecule, show_bonds) glEnable(GL_DEPTH_TEST) gr3.setquality(gr3.GR3_Quality.GR3_QUALITY_OPENGL_16X_SSAA) gr3.export(file_name, width, height) glBindFramebuffer(GL_FRAMEBUFFER, 0) glDisable(GL_DEPTH_TEST)
def export(molecule, file_name, width=500, height=500, show_bonds=True, bonds_method='radii', bonds_param=None, camera=None): """ Draw the given molecule into a given file. The file type is determined by the file extension, e.g. '.png' or '.html'. By default, bonds are drawn, if this is undesired the show_bonds parameter can be set to False. For information on the bond calculation, see Molecule.calculate_bonds. If you pass a tuple of camera position, center of view and an up vector to the camera parameter, the camera will be set accordingly. Otherwise the molecule will be viewed in the direction of the z axis, with the y axis pointing upward. """ global _camera molecule.positions -= np.mean(molecule.positions, axis=0) max_atom_distance = np.max(la.norm(molecule.positions, axis=1)) if show_bonds: molecule.calculate_bonds(bonds_method, bonds_param) if camera is None: if _camera is None: camera_distance = -max_atom_distance*2.5 camera = ((0, 0, camera_distance), (0, 0, 0), (0, 1, 0)) else: camera = _camera camera = np.array(camera) _camera = camera # Create the GR3 scene gr3.setbackgroundcolor(255, 255, 255, 0) _set_gr3_camera() _create_gr3_scene(molecule, show_bonds) glEnable(GL_DEPTH_TEST) gr3.export(file_name, width, height) glBindFramebuffer(GL_FRAMEBUFFER, 0) glDisable(GL_DEPTH_TEST)
def draw(molecule, xmin=0, xmax=1, ymin=0, ymax=1, width=500, height=500, show_bonds=True, bonds_method='radii', bonds_param=None, camera=None): """ Draw the given molecule with the GR framework. By default, bonds are drawn, if this is undesired the show_bonds parameter can be set to False. For information on the bond calculation, see Molecule.calculate_bonds. If you pass a tuple of camera position, center of view and an up vector to the camera parameter, the camera will be set accordingly. Otherwise the molecule will be viewed in the direction of the z axis, with the y axis pointing upward. """ global _camera molecule.positions -= np.mean(molecule.positions, axis=0) max_atom_distance = np.max(la.norm(molecule.positions, axis=1)) if show_bonds: molecule.calculate_bonds(bonds_method, bonds_param) if camera is None: camera_distance = -max_atom_distance*2.5 camera = ((0, 0, camera_distance), (0, 0, 0), (0, 1, 0)) camera = np.array(camera) _camera = camera # Create the GR3 scene gr3.setbackgroundcolor(255, 255, 255, 0) _set_gr3_camera() _create_gr3_scene(molecule, show_bonds) glEnable(GL_DEPTH_TEST) gr3.setquality(gr3.GR3_Quality.GR3_QUALITY_OPENGL_2X_SSAA) gr3.drawimage(xmin, xmax, ymin, ymax, width, height, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) glBindFramebuffer(GL_FRAMEBUFFER, 0) glDisable(GL_DEPTH_TEST)
gr.updatews() return theta = 110.0 # initial angle gamma = 0.1 # damping coefficient L = 1 # pendulum length t = 0 dt = 0.04 state = array([theta * pi / 180, 0]) gr3.init() gr3.setcameraprojectionparameters(45, 1, 100) gr3.cameralookat(0, -2, 6, 0, -2, 0, 0, 1, 0) gr3.setbackgroundcolor(1, 1, 1, 1) gr3.setlightdirection(1, 1, 10) now = time.clock() while t < 30: start = now t, state = rk4(t, dt, state, damped_pendulum_deriv) theta, omega = state acceleration = sqrt(2 * g * L * (1 - cos(theta))) pendulum(t, theta, omega, acceleration) now = time.clock() if start + dt > now: time.sleep(start + dt - now)
def __init__(self): gr3.setbackgroundcolor(*self.settings["backgroundcolor"])
def display(): global window_width, window_height, rx gr3.setbackgroundcolor(1, 1, 1, 1) # set up camera gr3.setcameraprojectionparameters(45, 1, 200) gr3.cameralookat(10 * math.cos(-rx * math.pi / 2), 10 * math.sin(-rx * math.pi / 2), 0, 0, 0, 0, 0, 0, 1) gr3.drawimage(0, window_width, 0, window_height, window_width, window_height, gr3.GR3_Drawable.GR3_DRAWABLE_OPENGL) glViewport(0, 0, window_width, window_height) glDisable(GL_LIGHTING) glDisable(GL_DEPTH_TEST) glMatrixMode(GL_MODELVIEW) glPushMatrix() glLoadIdentity() glMatrixMode(GL_PROJECTION) glPushMatrix() glLoadIdentity() glColor4f(1, 0, 0, 1) x, y = 0, 0.22 glRasterPos2f(x * 2 - 1, y * 2 - 1) for c in u"This is a GLUT window in which GR3 renders": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18, ord(c)) y -= 0.05 glRasterPos2f(x * 2 - 1, y * 2 - 1) for c in u"a scene. You can drag the mouse to rotate the": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18, ord(c)) y -= 0.05 glRasterPos2f(x * 2 - 1, y * 2 - 1) for c in u"molecule or right-click to open a context menu.": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18, ord(c)) glEnable(GL_DEPTH_TEST) glEnable(GL_LIGHTING) glMatrixMode(GL_MODELVIEW) glPopMatrix() glMatrixMode(GL_PROJECTION) glPopMatrix() glutSwapBuffers() gr.clearws() selntran(0) gr3.setquality(4) gr3.drawimage(0, 0.5, 0.5, 1, 250, 250, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) gr.settextcolorind(1) gr.settextfontprec(6, 0) x = list(range(5)) y = list(range(5)) nominalWindowHeight = 500.0 pointSize = (8, 9, 10, 11, 12, 14, 18, 24, 36) s = "i\\hbar\\frac{\\partial\\psi}{\\partial t} = \\frac{\\hbar^2}{2m}\\nabla^2\\psi + V(\\mathbf{r})\\psi" x = 0.9 y = 0.9 gr.settextalign(3, 3) for i in range(8): gr.setcharheight(pointSize[i] / nominalWindowHeight) gr.mathtex(x, y, s) y -= 4 * pointSize[i] / nominalWindowHeight gr.setcharheight(0.1) gr.mathtex(0.9, 0.05, "Hello World!") gr.settextcolorind(8) gr.text(0.9, 0.05, "Hello World!") gr.updatews() gr3.setcameraprojectionparameters(45, 1, 200) gr3.cameralookat(10 * math.cos(-rx * math.pi / 2), 10 * math.sin(-rx * math.pi / 2), 0, 0, 0, 0, 0, 0, 1)
#!/usr/bin/env python # -*- animation -*- """ 3D animation of a spring pendulum """ import math import gr import gr3 gr.setviewport(0, 1, 0, 1) gr3.setbackgroundcolor(1, 1, 1, 1) for t in range(200): f = 0.0375 * (math.cos(t*0.2) * 0.995**t + 1.3) n = 90 points = [(math.sin(i*math.pi/8), n*0.035-i*f, math.cos(i*math.pi/8)) for i in range(n-5)] points.append((0, points[-1][1], 0)) points.append((0, points[-1][1]-0.5, 0)) points.append((0, points[-1][1]-1, 0)) points.insert(0, (0, points[0][1], 0)) points.insert(0, (0, points[0][1]+2, 0)) colors = [(1, 1, 1)]*n radii = [0.1]*n gr3.clear() gr3.drawtubemesh(n, points, colors, radii) gr3.drawspheremesh(1, points[-1], colors, 0.75) gr.clearws() gr3.drawimage(0, 1, 0, 1, 500, 500, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) gr.updatews()
def display(): global window_width, window_height, rx gr3.setbackgroundcolor(1,1,1,1) # Kamera einstellen gr3.setcameraprojectionparameters(45, 1, 200) gr3.cameralookat(10*math.cos(-rx*math.pi/2), 10*math.sin(-rx*math.pi/2), 0, 0, 0, 0, 0, 0, 1) gr3.drawimage(0, window_width, 0, window_height, window_width, window_height, gr3.GR3_Drawable.GR3_DRAWABLE_OPENGL) glViewport(0,0,window_width,window_height); glDisable(GL_LIGHTING) glDisable(GL_DEPTH_TEST) glMatrixMode(GL_MODELVIEW) glPushMatrix() glLoadIdentity() glMatrixMode(GL_PROJECTION) glPushMatrix() glLoadIdentity() glColor4f(1,0,0,1) x, y = 0, 0.22 glRasterPos2f(x*2-1,y*2-1) for c in u"Dies ist ein GLUT-Fenster, in dem mit GR3 eine": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18,ord(c)) y-=0.05 glRasterPos2f(x*2-1,y*2-1) for c in u"Szene gerendert wird. Mit der Maus kann man": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18,ord(c)) y-=0.05 glRasterPos2f(x*2-1,y*2-1) for c in u"das dargestellte Molekül rotieren lassen.": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18,ord(c)) y-=0.04 glRasterPos2f(x*2-1,y*2-1) for c in u"(Rechtsklick öffnet das Kontextmenü)": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_12,ord(c)) glEnable(GL_DEPTH_TEST) glEnable(GL_LIGHTING) glMatrixMode(GL_MODELVIEW) glPopMatrix() glMatrixMode(GL_PROJECTION) glPopMatrix() glutSwapBuffers() gr.clearws() selntran(0) gr3.setquality(4) gr3.drawimage(0, 0.5, 0.5, 1, 250, 250, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) gr.settextcolorind(1) gr.settextfontprec(6,0) x = list(range(5)) y = list(range(5)) nominalWindowHeight = 500.0 pointSize = ( 8, 9, 10, 11, 12, 14, 18, 24, 36 ) s = "i\\hbar\\frac{\\partial\\psi}{\\partial t} = \\frac{\\hbar^2}{2m}\\nabla^2\\psi + V(\\mathbf{r})\\psi" x = 0.9 y = 0.9; gr.settextalign(3, 3) for i in range(8): gr.setcharheight(pointSize[i] / nominalWindowHeight) gr.mathtex(x, y, s) y -= 4 * pointSize[i] / nominalWindowHeight gr.setcharheight(0.1) gr.mathtex(0.9, 0.05, "Hello World!") gr.settextcolorind(8) gr.text(0.9, 0.05, "Hello World!") gr.updatews() gr3.setcameraprojectionparameters(45, 1, 200) gr3.cameralookat(10*math.cos(-rx*math.pi/2), 10*math.sin(-rx*math.pi/2), 0, 0, 0, 0, 0, 0, 1)
def create_scene(self): """ Create GR3 meshes. ``self.results`` contains the mesh data and in ``self.settings`` is specified which meshes shound be rendered. """ c = config.Colors.background gr3.setbackgroundcolor(c[0], c[1], c[2], 1.0) gr3.clear() if self.results is None: return show_domains = self.settings.show_domains show_surface_cavities = self.settings.show_surface_cavities show_center_cavities = self.settings.show_center_cavities if show_center_cavities and self.results.center_cavities is not None: show_surface_cavities = False elif show_surface_cavities and self.results.surface_cavities is not None: show_domains = False self.objectids = [None] edges = self.results.atoms.volume.edges num_edges = len(edges) edge_positions = [edge[0] for edge in edges] edge_directions = [[edge[1][i]-edge[0][i] for i in range(3)] for edge in edges] edge_lengths = [sum([c*c for c in edge])**0.5 for edge in edge_directions] edge_radius = min(edge_lengths)/200 if self.settings.show_bounding_box: gr3.drawcylindermesh(num_edges, edge_positions, edge_directions, [config.Colors.bounding_box]*num_edges, [edge_radius]*num_edges, edge_lengths) corners = list(set([tuple(edge[0]) for edge in edges] + [tuple(edge[1]) for edge in edges])) num_corners = len(corners) gr3.drawspheremesh(num_corners, corners, [config.Colors.bounding_box]*num_corners, [edge_radius]*num_corners) if self.settings.show_atoms and self.results.atoms is not None: visible_atom_indices = self.settings.visible_atom_indices if visible_atom_indices is not None: visible_atom_indices = [comp for comp in visible_atom_indices if 0 <= comp < self.results.atoms.number] else: visible_atom_indices = range(self.results.atoms.number) if len(visible_atom_indices) == 0: visible_atom_indices = None if visible_atom_indices is not None: visible_atom_indices = np.array(visible_atom_indices) gr3.drawspheremesh(len(visible_atom_indices), self.results.atoms.positions[visible_atom_indices], self.results.atoms.colors[visible_atom_indices], np.ones(len(visible_atom_indices))*config.OpenGL.atom_radius) if self.settings.show_bonds: bonds = self.results.atoms.bonds for start_index, target_indices in enumerate(bonds): if start_index not in visible_atom_indices: continue target_indices = np.array([i for i in target_indices if i in visible_atom_indices]) if len(target_indices) == 0: continue start_position = self.results.atoms.positions[start_index] target_positions = self.results.atoms.positions[target_indices] directions = target_positions - start_position bond_lengths = la.norm(directions, axis=1) directions /= bond_lengths.reshape(len(directions), 1) gr3.drawcylindermesh(len(target_indices), target_positions, -directions, [config.Colors.bonds] * self.results.atoms.number, np.ones(bond_lengths.shape)*config.OpenGL.bond_radius, bond_lengths) if self.results is None: return if show_domains and self.results.domains is not None: self.draw_cavities(self.results.domains, config.Colors.domain, 'domain', self.settings.visible_domain_indices) if show_surface_cavities and self.results.surface_cavities is not None: self.draw_cavities(self.results.surface_cavities, config.Colors.surface_cavity, 'surface cavity', self.settings.visible_surface_cavity_indices) if show_center_cavities and self.results.center_cavities is not None: self.draw_cavities(self.results.center_cavities, config.Colors.center_cavity, 'center cavity', self.settings.visible_center_cavity_indices)
def display(): global window_width, window_height, rx gr3.setbackgroundcolor(1, 1, 1, 1) # Kamera einstellen gr3.setcameraprojectionparameters(45, 1, 200) gr3.cameralookat(10 * math.cos(-rx * math.pi / 2), 10 * math.sin(-rx * math.pi / 2), 0, 0, 0, 0, 0, 0, 1) gr3.drawimage(0, window_width, 0, window_height, window_width, window_height, gr3.GR3_Drawable.GR3_DRAWABLE_OPENGL) glViewport(0, 0, window_width, window_height) glDisable(GL_LIGHTING) glDisable(GL_DEPTH_TEST) glMatrixMode(GL_MODELVIEW) glPushMatrix() glLoadIdentity() glMatrixMode(GL_PROJECTION) glPushMatrix() glLoadIdentity() glColor4f(1, 0, 0, 1) x, y = 0, 0.22 glRasterPos2f(x * 2 - 1, y * 2 - 1) for c in u"Dies ist ein GLUT-Fenster, in dem mit GR3 eine": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18, ord(c)) y -= 0.05 glRasterPos2f(x * 2 - 1, y * 2 - 1) for c in u"Szene gerendert wird. Mit der Maus kann man": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18, ord(c)) y -= 0.05 glRasterPos2f(x * 2 - 1, y * 2 - 1) for c in u"das dargestellte Molekül rotieren lassen.": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_18, ord(c)) y -= 0.04 glRasterPos2f(x * 2 - 1, y * 2 - 1) for c in u"(Rechtsklick öffnet das Kontextmenü)": glutBitmapCharacter(GLUT_BITMAP_HELVETICA_12, ord(c)) glEnable(GL_DEPTH_TEST) glEnable(GL_LIGHTING) glMatrixMode(GL_MODELVIEW) glPopMatrix() glMatrixMode(GL_PROJECTION) glPopMatrix() glutSwapBuffers() gr.clearws() selntran(0) gr3.setquality(4) gr3.drawimage(0, 0.5, 0.5, 1, 250, 250, gr3.GR3_Drawable.GR3_DRAWABLE_GKS) gr.settextcolorind(1) gr.settextfontprec(6, 0) x = list(range(5)) y = list(range(5)) nominalWindowHeight = 500.0 pointSize = (8, 9, 10, 11, 12, 14, 18, 24, 36) s = "i\\hbar\\frac{\\partial\\psi}{\\partial t} = \\frac{\\hbar^2}{2m}\\nabla^2\\psi + V(\\mathbf{r})\\psi" x = 0.9 y = 0.9 gr.settextalign(3, 3) for i in range(8): gr.setcharheight(pointSize[i] / nominalWindowHeight) gr.mathtex(x, y, s) y -= 4 * pointSize[i] / nominalWindowHeight gr.setcharheight(0.1) gr.mathtex(0.9, 0.05, "Hello World!") gr.settextcolorind(8) gr.text(0.9, 0.05, "Hello World!") gr.updatews() gr3.setcameraprojectionparameters(45, 1, 200) gr3.cameralookat(10 * math.cos(-rx * math.pi / 2), 10 * math.sin(-rx * math.pi / 2), 0, 0, 0, 0, 0, 0, 1)