def on_export_menu(entry):
if entry == 1:
filename = "scene.pov"
elif entry == 2:
filename = "scene.html"
elif entry == 3:
filename = "scene.jpg"
elif entry == 4:
filename = "scene.png"
else:
return 1
gr3.setquality(export_quality)
gr3.export(filename,800,800)
gr3.setquality(0)
return 0
def on_export_menu(entry):
if entry == 1:
filename = "scene.pov"
elif entry == 2:
filename = "scene.html"
elif entry == 3:
filename = "scene.jpg"
elif entry == 4:
filename = "scene.png"
else:
return 1
gr3.setquality(export_quality)
gr3.export(filename, 800, 800)
gr3.setquality(0)
return 0
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 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 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)
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)
def keyboard(key, *args):
if not isinstance(key, str):
key = key.decode('utf-8')
if key == 'p':
gr3.export("test.pov", 0, 0)
elif key == 'j':
gr3.export("test.html", 800, 800)
elif key == 'n':
gr3.export("test.png", 800, 800)
elif key == 'm':
gr3.export("test.jpg", 800, 800)
elif key == ' ':
gr3.terminate()
glutDestroyWindow(window_id)
sys.exit()
elif key == '0':
gr3.setquality(0)
elif key == '1':
gr3.setquality(2)
elif key == '2':
gr3.setquality(4)
elif key == '3':
gr3.setquality(8)
elif key == '4':
gr3.setquality(3)
elif key == '5':
gr3.setquality(5)
elif key == '6':
gr3.setquality(9)
else:
print(key, ord(key))
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 keyboard(key, *args):
if key == 'p':
gr3.export("test.pov", 0, 0)
elif key == 'j':
gr3.export("test.html", 800, 800)
elif key == 'n':
gr3.export("test.png", 800, 800)
elif key == 'm':
gr3.export("test.jpg", 800, 800)
elif key == ' ':
gr3.terminate()
sys.exit()
elif key == '0':
gr3.setquality(0)
elif key == '1':
gr3.setquality(2)
elif key == '2':
gr3.setquality(4)
elif key == '3':
gr3.setquality(8)
elif key == '4':
gr3.setquality(3)
elif key == '5':
gr3.setquality(5)
elif key == '6':
gr3.setquality(9)
else:
print key, ord(key)
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 keyboard(key, *args):
if key == 'p':
gr3.export("test.pov",0,0)
elif key == 'j':
gr3.export("test.html",800,800)
elif key == 'n':
gr3.export("test.png",800,800)
elif key == 'm':
gr3.export("test.jpg",800,800)
elif key == ' ':
gr3.terminate()
sys.exit()
elif key == '0':
gr3.setquality(0)
elif key == '1':
gr3.setquality(2)
elif key == '2':
gr3.setquality(4)
elif key == '3':
gr3.setquality(8)
elif key == '4':
gr3.setquality(3)
elif key == '5':
gr3.setquality(5)
elif key == '6':
gr3.setquality(9)
else:
print key, ord(key)
