def neighbors_surfaces_bounded(self, isite, surface_calculation_options=None):
if self.voronoi_list2[isite] is None:
return None
if surface_calculation_options is None:
surface_calculation_options = {'type': 'standard_elliptic',
'distance_bounds': {'lower': 1.2, 'upper': 1.8},
'angle_bounds': {'lower': 0.1, 'upper': 0.8}}
if surface_calculation_options['type'] in ['standard_elliptic', 'standard_diamond', 'standard_spline']:
plot_type = {'distance_parameter': ('initial_normalized', None),
'angle_parameter': ('initial_normalized', None)}
else:
raise ValueError('Type "{}" for the surface calculation in DetailedVoronoiContainer '
'is invalid'.format(surface_calculation_options['type']))
max_dist = surface_calculation_options['distance_bounds']['upper'] + 0.1
bounds_and_limits = self.voronoi_parameters_bounds_and_limits(isite=isite,
plot_type=plot_type,
max_dist=max_dist)
distance_bounds = bounds_and_limits['distance_bounds']
angle_bounds = bounds_and_limits['angle_bounds']
lower_and_upper_functions = get_lower_and_upper_f(surface_calculation_options=surface_calculation_options)
mindist = surface_calculation_options['distance_bounds']['lower']
maxdist = surface_calculation_options['distance_bounds']['upper']
minang = surface_calculation_options['angle_bounds']['lower']
maxang = surface_calculation_options['angle_bounds']['upper']
f_lower = lower_and_upper_functions['lower']
f_upper = lower_and_upper_functions['upper']
surfaces = np.zeros((len(distance_bounds), len(angle_bounds)), np.float)
for idp in range(len(distance_bounds) - 1):
dp1 = distance_bounds[idp]
dp2 = distance_bounds[idp+1]
if dp2 < mindist or dp1 > maxdist:
continue
if dp1 < mindist:
d1 = mindist
else:
d1 = dp1
if dp2 > maxdist:
d2 = maxdist
else:
d2 = dp2
for iap in range(len(angle_bounds) - 1):
ap1 = angle_bounds[iap]
ap2 = angle_bounds[iap+1]
if ap1 > ap2:
ap1 = angle_bounds[iap + 1]
ap2 = angle_bounds[iap]
if ap2 < minang or ap1 > maxang:
continue
intersection, interror = rectangle_surface_intersection(rectangle=((d1, d2),
(ap1, ap2)),
f_lower=f_lower,
f_upper=f_upper,
bounds_lower=[mindist, maxdist],
bounds_upper=[mindist, maxdist],
check=False)
surfaces[idp][iap] = intersection
return surfaces
def neighbors_surfaces_bounded(self, isite, surface_calculation_options=None):
if self.voronoi_list2[isite] is None:
return None
if surface_calculation_options is None:
surface_calculation_options = {'type': 'standard_elliptic',
'distance_bounds': {'lower': 1.2, 'upper': 1.8},
'angle_bounds': {'lower': 0.1, 'upper': 0.8}}
if surface_calculation_options['type'] in ['standard_elliptic', 'standard_diamond', 'standard_spline']:
plot_type = {'distance_parameter': ('initial_normalized', None),
'angle_parameter': ('initial_normalized', None)}
else:
raise ValueError('Type "{}" for the surface calculation in DetailedVoronoiContainer '
'is invalid'.format(surface_calculation_options['type']))
max_dist = surface_calculation_options['distance_bounds']['upper'] + 0.1
bounds_and_limits = self.voronoi_parameters_bounds_and_limits(isite=isite,
plot_type=plot_type,
max_dist=max_dist)
distance_bounds = bounds_and_limits['distance_bounds']
angle_bounds = bounds_and_limits['angle_bounds']
lower_and_upper_functions = get_lower_and_upper_f(surface_calculation_options=surface_calculation_options)
mindist = surface_calculation_options['distance_bounds']['lower']
maxdist = surface_calculation_options['distance_bounds']['upper']
minang = surface_calculation_options['angle_bounds']['lower']
maxang = surface_calculation_options['angle_bounds']['upper']
f_lower = lower_and_upper_functions['lower']
f_upper = lower_and_upper_functions['upper']
surfaces = np.zeros((len(distance_bounds), len(angle_bounds)), np.float)
for idp in range(len(distance_bounds) - 1):
dp1 = distance_bounds[idp]
dp2 = distance_bounds[idp+1]
if dp2 < mindist or dp1 > maxdist:
continue
if dp1 < mindist:
d1 = mindist
else:
d1 = dp1
if dp2 > maxdist:
d2 = maxdist
else:
d2 = dp2
for iap in range(len(angle_bounds) - 1):
ap1 = angle_bounds[iap]
ap2 = angle_bounds[iap+1]
if ap1 > ap2:
ap1 = angle_bounds[iap + 1]
ap2 = angle_bounds[iap]
if ap2 < minang or ap1 > maxang:
continue
intersection, interror = rectangle_surface_intersection(rectangle=((d1, d2),
(ap1, ap2)),
f_lower=f_lower,
f_upper=f_upper,
bounds_lower=[mindist, maxdist],
bounds_upper=[mindist, maxdist],
check=False)
surfaces[idp][iap] = intersection
return surfaces
def neighbors_surfaces_bounded(self,
isite,
surface_calculation_options=None):
"""
Get the different surfaces (using boundaries) corresponding to the different distance-angle cutoffs
for a given site.
Args:
isite: Index of the site.
surface_calculation_options: Options for the boundaries.
Returns:
Surfaces for each distance-angle cutoff.
"""
if self.voronoi_list2[isite] is None:
return None
if surface_calculation_options is None:
surface_calculation_options = {
"type": "standard_elliptic",
"distance_bounds": {
"lower": 1.2,
"upper": 1.8
},
"angle_bounds": {
"lower": 0.1,
"upper": 0.8
},
}
if surface_calculation_options["type"] in [
"standard_elliptic",
"standard_diamond",
"standard_spline",
]:
plot_type = {
"distance_parameter": ("initial_normalized", None),
"angle_parameter": ("initial_normalized", None),
}
else:
raise ValueError(
'Type "{}" for the surface calculation in DetailedVoronoiContainer '
"is invalid".format(surface_calculation_options["type"]))
max_dist = surface_calculation_options["distance_bounds"]["upper"] + 0.1
bounds_and_limits = self.voronoi_parameters_bounds_and_limits(
isite=isite, plot_type=plot_type, max_dist=max_dist)
distance_bounds = bounds_and_limits["distance_bounds"]
angle_bounds = bounds_and_limits["angle_bounds"]
lower_and_upper_functions = get_lower_and_upper_f(
surface_calculation_options=surface_calculation_options)
mindist = surface_calculation_options["distance_bounds"]["lower"]
maxdist = surface_calculation_options["distance_bounds"]["upper"]
minang = surface_calculation_options["angle_bounds"]["lower"]
maxang = surface_calculation_options["angle_bounds"]["upper"]
f_lower = lower_and_upper_functions["lower"]
f_upper = lower_and_upper_functions["upper"]
surfaces = np.zeros((len(distance_bounds), len(angle_bounds)),
np.float_)
for idp in range(len(distance_bounds) - 1):
dp1 = distance_bounds[idp]
dp2 = distance_bounds[idp + 1]
if dp2 < mindist or dp1 > maxdist:
continue
if dp1 < mindist:
d1 = mindist
else:
d1 = dp1
if dp2 > maxdist:
d2 = maxdist
else:
d2 = dp2
for iap in range(len(angle_bounds) - 1):
ap1 = angle_bounds[iap]
ap2 = angle_bounds[iap + 1]
if ap1 > ap2:
ap1 = angle_bounds[iap + 1]
ap2 = angle_bounds[iap]
if ap2 < minang or ap1 > maxang:
continue
intersection, interror = rectangle_surface_intersection(
rectangle=((d1, d2), (ap1, ap2)),
f_lower=f_lower,
f_upper=f_upper,
bounds_lower=[mindist, maxdist],
bounds_upper=[mindist, maxdist],
check=False,
)
surfaces[idp][iap] = intersection
return surfaces