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)
