def ok(self, *args):
print("Rendering with povray:")
guiwidth, guiheight = self.get_guisize()
width = self.width_widget.value
height = self.height_widget.value
# (Do width/height become inconsistent upon gui resize? Not critical)
scale = self.gui.scale * height / guiheight
bbox = np.empty(4)
size = np.array([width, height]) / scale
bbox[0:2] = np.dot(self.gui.center, self.gui.axes[:, :2]) - size / 2
bbox[2:] = bbox[:2] + size
povray_settings = {
'run_povray': self.run_povray_widget.value,
'bbox': bbox,
'rotation': self.gui.axes,
'show_unit_cell': self.cell_widget.value,
'display': self.show_output_widget.value,
'transparent': self.transparent.value,
'camera_type': self.camera_widget.value,
'camera_dist': self.camera_distance_widget.value,
'canvas_width': width,
'celllinewidth': self.linewidth_widget.value,
'exportconstraints': self.constraints_widget.value,
}
multiframe = bool(self.frames_widget.value)
if multiframe:
assert len(self.gui.images) > 1
if multiframe:
frames = range(len(self.gui.images))
else:
frames = [self.gui.frame]
initial_frame = self.gui.frame
for frame in frames:
self.gui.set_frame(frame)
povray_settings['textures'] = self.get_textures()
povray_settings['colors'] = self.gui.get_colors(rgb=True)
atoms = self.gui.images.get_atoms(frame)
radii_scale = 1 # atom size multiplier
if self.gui.window[
'toggle-show-bonds']: # self.gui.config['show_bonds'] is always False
print(" | Building bonds")
povray_settings['bondatoms'] = get_bondpairs(atoms)
radii_scale = 0.65 # value from draw method of View class
filename = self.update_outputname()
print(" | Writing files for image", filename, "...")
write_pov(filename,
atoms,
radii=radii_scale * self.gui.get_covalent_radii(),
**povray_settings)
if not self.keep_files_widget.value:
print(" | Deleting temporary file ", filename)
system("rm " + filename)
filename = filename[:-4] + '.ini'
print(" | Deleting temporary file ", filename)
system("rm " + filename)
self.gui.set_frame(initial_frame)
self.update_outputname()
def test_povray_highorder(testdir, povray_executable):
atoms = molecule('CH4')
radii = [0.2] * len(atoms)
bondpairs = get_bondpairs(atoms, radius=1.0)
assert len(bondpairs) == 4
high_bondorder_pairs = {}
def setbond(target, order):
high_bondorder_pairs[(0, target)] = ((0, 0, 0), order, (0.1, -0.2, 0))
setbond(2, 2)
setbond(3, 3)
bondpairs = set_high_bondorder_pairs(bondpairs, high_bondorder_pairs)
renderer = write_pov(
'atoms.pov',
atoms,
povray_settings=dict(canvas_width=50, bondatoms=bondpairs),
radii=radii,
)
# XXX Not sure how to test that the bondpairs data processing is correct.
pngfile = renderer.render()
assert pngfile.is_file()
print(pngfile.absolute())
def ok(self, *args):
print("Rendering povray image(s): ")
scale = self.gui.scale * self.height.get_value() / self.gui.height
bbox = np.empty(4)
size = np.array([self.width.get_value(),
self.height.get_value()]) / scale
bbox[0:2] = np.dot(self.gui.center, self.gui.axes[:, :2]) - size / 2
bbox[2:] = bbox[:2] + size
povray_settings = {
'run_povray': self.run_povray.get_active(),
'bbox': bbox,
'rotation': self.gui.axes,
'show_unit_cell': self.render_cell.get_active(),
'display': self.window_open.get_active(),
'transparent': self.transparent.get_active(),
'camera_type': self.cameras[self.camera_style.get_active()],
'camera_dist': self.camera_distance.get_value(),
'canvas_width': self.width.get_value(),
'celllinewidth': self.line_width.get_value(),
'textures': self.set_textures(),
'exportconstraints': self.render_constraints.get_active()
}
if self.single_frame.get_active():
frames = [self.gui.frame]
else:
frames = range(self.nimages)
initial_frame = self.gui.frame
for frame in frames:
self.gui.set_frame(frame)
povray_settings['colors'] = self.get_colors()
atoms = self.gui.images.get_atoms(frame)
self.set_outputname()
filename = self.outputname.get_text()
print(" | Writing files for image", filename, "...")
write_pov(filename,
atoms,
radii=self.gui.images.r,
**povray_settings)
if not self.keep_files.get_active():
print(" | Deleting temporary file ", filename)
system("rm " + filename)
filename = filename[:-4] + '.ini'
print(" | Deleting temporary file ", filename)
system("rm " + filename)
self.gui.set_frame(initial_frame)
self.set_outputname()
def ok(self, *args):
print("Rendering povray image(s): ")
scale = self.gui.scale * self.height.get_value() / self.gui.height
bbox = np.empty(4)
size = np.array(
[self.width.get_value(), self.height.get_value()]) / scale
bbox[0:2] = np.dot(self.gui.center, self.gui.axes[:, :2]) - size / 2
bbox[2:] = bbox[:2] + size
povray_settings = {
'run_povray': self.run_povray.get_active(),
'bbox': bbox,
'rotation': self.gui.axes,
'show_unit_cell': self.render_cell.get_active(),
'display': self.window_open.get_active(),
'transparent': self.transparent.get_active(),
'camera_type': self.cameras[self.camera_style.get_active()],
'camera_dist': self.camera_distance.get_value(),
'canvas_width': self.width.get_value(),
'celllinewidth': self.line_width.get_value(),
'textures': self.set_textures(),
'exportconstraints': self.render_constraints.get_active()
}
if self.single_frame.get_active():
frames = [self.gui.frame]
else:
frames = range(self.nimages)
initial_frame = self.gui.frame
for frame in frames:
self.gui.set_frame(frame)
povray_settings['colors'] = self.get_colors()
atoms = self.gui.images.get_atoms(frame)
self.set_outputname()
filename = self.outputname.get_text()
print(" | Writing files for image", filename, "...")
write_pov(
filename, atoms, radii=self.gui.get_covalent_radii(),
**povray_settings)
if not self.keep_files.get_active():
print(" | Deleting temporary file ", filename)
system("rm " + filename)
filename = filename[:-4] + '.ini'
print(" | Deleting temporary file ", filename)
system("rm " + filename)
self.gui.set_frame(initial_frame)
self.set_outputname()
def test_povray_io(povray_executable):
H2 = molecule('H2')
write_pov('H2', H2)
check_call([povray_executable, 'H2.pov'], stderr=DEVNULL)
def test_deprecated(testdir):
with pytest.warns(FutureWarning):
write_pov('tmp.pov', molecule('H2'), run_povray=True)
