def __init__(self, atoms, scale=1.0, **parameters):
for k, v in self.default_settings.items():
setattr(self, k, parameters.pop(k, v))
PlottingVariables.__init__(self, atoms, scale=scale, **parameters)
constr = atoms.constraints
self.constrainatoms = []
for c in constr:
if isinstance(c, FixAtoms):
for n, i in enumerate(c.index):
self.constrainatoms += [i]
self.material_styles_dict = {
'simple':
'finish {phong 0.7}',
'pale':
'finish {ambient 0.5 diffuse 0.85 roughness 0.001 specular 0.200 }',
'intermediate':
'finish {ambient 0.3 diffuse 0.6 specular 0.1 roughness 0.04}',
'vmd':
'finish {ambient 0.0 diffuse 0.65 phong 0.1 phong_size 40.0 specular 0.5 }',
'jmol':
'finish {ambient 0.2 diffuse 0.6 specular 1 roughness 0.001 metallic}',
'ase2':
'finish {ambient 0.05 brilliance 3 diffuse 0.6 metallic specular 0.7 roughness 0.04 reflection 0.15}',
'ase3':
'finish {ambient 0.15 brilliance 2 diffuse 0.6 metallic specular 1.0 roughness 0.001 reflection 0.0}',
'glass':
'finish {ambient 0.05 diffuse 0.3 specular 1.0 roughness 0.001}',
'glass2':
'finish {ambient 0.01 diffuse 0.3 specular 1.0 reflection 0.25 roughness 0.001}'
}
def write_pov(filename,
atoms,
generic_projection_settings=None,
povray_settings=None,
isosurface_data=None):
if generic_projection_settings is None:
generic_projection_settings = {}
if povray_settings is None:
povray_settings = {}
pvars = PlottingVariables(atoms, scale=1.0, **generic_projection_settings)
pov_obj = POVRAY.from_PlottingVariables(pvars, **povray_settings)
if isinstance(isosurface_data, Mapping):
pov_obj.isosurfaces = [
POVRAYIsosurface.from_POVRAY(pov_obj, **isosurface_data)
]
elif isinstance(isosurface_data, Sequence):
pov_obj.isosurfaces = [
POVRAYIsosurface.from_POVRAY(pov_obj, **isodata)
for isodata in isosurface_data
]
return pov_obj.write(filename)
def write_pov(filename,
atoms,
*,
povray_settings=None,
isosurface_data=None,
**generic_projection_settings):
for name in ['run_povray', 'povray_path', 'stderr', 'extras']:
pop_deprecated(generic_projection_settings, name)
if povray_settings is None:
povray_settings = {}
pvars = PlottingVariables(atoms, scale=1.0, **generic_projection_settings)
pov_obj = POVRAY.from_PlottingVariables(pvars, **povray_settings)
if isinstance(isosurface_data, Mapping):
pov_obj.isosurfaces = [
POVRAYIsosurface.from_POVRAY(pov_obj, **isosurface_data)
]
elif isinstance(isosurface_data, Sequence):
pov_obj.isosurfaces = [
POVRAYIsosurface.from_POVRAY(pov_obj, **isodata)
for isodata in isosurface_data
]
return pov_obj.write(filename)
def __init__(self,
atoms,
ax,
rotation='',
radii=None,
colors=None,
scale=1,
offset=(0, 0),
**parameters):
PlottingVariables.__init__(self,
atoms,
rotation=rotation,
radii=radii,
colors=colors,
scale=scale,
extra_offset=offset,
**parameters)
self.ax = ax
self.figure = ax.figure
self.ax.set_aspect('equal')
def __init__(self,
atoms,
rotation='',
radii=None,
bbox=None,
colors=None,
scale=20,
maxwidth=500,
**kwargs):
"""Encapsulated PostScript writer.
show_unit_cell: int
0: Don't show unit cell (default). 1: Show unit cell.
2: Show unit cell and make sure all of it is visible.
"""
PlottingVariables.__init__(self,
atoms,
rotation=rotation,
radii=radii,
bbox=bbox,
colors=colors,
scale=scale,
maxwidth=maxwidth,
**kwargs)
def write_pov(filename,
atoms,
generic_projection_settings={},
povray_settings={},
isosurface_data=None):
if isinstance(atoms, list):
assert len(atoms) == 1
atoms = atoms[0]
pvars = PlottingVariables(atoms, scale=1.0, **generic_projection_settings)
pov_obj = POVRAY.from_PlottingVariables(pvars, **povray_settings)
if type(isosurface_data) is dict:
pov_obj.isosurfaces = [
POVRAYIsosurface.from_POVRAY(pov_obj, **isosurface_data)
]
elif type(isosurface_data) is list:
pov_obj.isosurfaces = [
POVRAYIsosurface.from_POVRAY(pov_obj, **isodata)
for isodata in isosurface_data
]
return pov_obj.write(filename)
def from_atoms(cls, atoms, **kwargs):
return cls.from_plotting_variables(PlottingVariables(atoms, scale=1.0),
**kwargs)