def figure(self):
data = []
color_cycle = cycle(px.colors.qualitative.Dark24)
for comp, vertex_coords in self.info.comp_vertices.items():
color = next(color_cycle)
vertex_coords = sort_coords(np.array(vertex_coords))
# add surface
d = make_triangles(vertex_coords)
data.append(go.Mesh3d(**d,
alphahull=-1, opacity=0.3, hoverinfo='skip',
color=color))
x_ave = sum(d["x"]) / len(vertex_coords)
y_ave = sum(d["y"]) / len(vertex_coords)
z_ave = sum(d["z"]) / len(vertex_coords)
# add formula
data.append(go.Scatter3d(x=[x_ave], y=[y_ave], z=[z_ave],
text=[clean_formula(comp)],
mode="text",
textposition="middle center",
textfont=dict(color=color, size=24),
hoverinfo='skip'))
if self.info.cpd.target:
x, y, z, text = [], [], [], []
for label, cp in self.info.cpd.target_vertices.items():
x.append(cp[0])
y.append(cp[1])
z.append(cp[2])
text.append(label)
data.append(go.Scatter3d(x=x, y=y, z=z, text=text,
mode='markers+text',
textfont=dict(size=24),
hovertemplate="<b>label %{text}</b><br>"
"energy (%{x:.2f}, %{y:.2f})"))
fig = go.Figure(data=data)
# fig.update_traces(marker_size=15)
_range = [self.info.min_range * 1.001, -self.info.min_range * 0.1]
vertex_elements = self.info.cpd.vertex_elements
elements_str = [str(elem) for elem in self.info.cpd.vertex_elements]
fig.update_layout(
title=f"Chemical potential diagram of {'-'.join(elements_str)}",
scene=dict(
xaxis_title=f"{vertex_elements[0]} (eV)",
yaxis_title=f"{vertex_elements[1]} (eV)",
zaxis_title=f"{vertex_elements[2]} (eV)",
xaxis_range=_range,
yaxis_range=_range,
zaxis_range=_range,
),
width=700, height=700,
font_size=15,
title_font_size=30,
showlegend=False)
return fig
def draw_simplex(self, formula):
vertex_coords = self.cpd.polygons[formula]
atomic_fractions = self.cpd.atomic_fractions(formula)
face = Poly3DCollection([sort_coords(np.array(vertex_coords))])
face.set_color(self._3d_simplex_color(atomic_fractions))
face.set_edgecolor("black")
self._ax.add_collection3d(face)
def draw_simplex(self, composition):
vertex_coords = self.info.comp_vertices[composition]
atomic_fractions = self.info.atomic_fractions(composition)
face = Poly3DCollection([sort_coords(np.array(vertex_coords))])
face.set_color(self._3d_simplex_color(atomic_fractions))
face.set_edgecolor("black")
self._ax.add_collection3d(face)
def figure(self):
data = []
color_cycle = cycle(px.colors.qualitative.Dark24)
for comp, vertex_coords in self.cpd.polygons.items():
color = next(color_cycle)
vertex_coords = sort_coords(np.array(vertex_coords))
# add surface
d = make_triangles(vertex_coords)
data.append(
go.Mesh3d(**d,
alphahull=-1,
opacity=0.3,
hoverinfo='skip',
color=color))
# add formula
data.append(
go.Scatter3d(x=[sum(d["x"]) / len(vertex_coords)],
y=[sum(d["y"]) / len(vertex_coords)],
z=[sum(d["z"]) / len(vertex_coords)],
text=[clean_formula(comp)],
mode="text",
textposition="middle center",
textfont=dict(color=color, size=24),
hoverinfo='skip'))
if self.cpd.target:
target_coords = self.cpd.target_coords
x = [cp[0] for cp in target_coords.values()]
y = [cp[1] for cp in target_coords.values()]
z = [cp[2] for cp in target_coords.values()]
label = [key for key in target_coords]
data.append(
go.Scatter3d(x=x,
y=y,
z=z,
text=label,
mode='markers+text',
textfont=dict(size=24),
hovertemplate=self.hover))
fig = go.Figure(data=data)
# fig.update_traces(marker_size=15)
fig.update_layout(scene=dict(zaxis_title=self.axes_titles[2],
zaxis_range=self.range,
**self.title_axis),
font_size=15,
**self.common_layout)
return fig
def create_figure(self):
data = []
for face_vertices in self._bz_plot_info.faces:
vertex_coords = sort_coords(np.array(face_vertices))
# data.append(go.Mesh3d(**make_triangles(vertex_coords),
# alphahull=-1, opacity=0.1, hoverinfo='skip',
# color="blue"))
for s, t in pairwise(vertex_coords):
data.append(
go.Scatter3d(x=[s[0], t[0]],
y=[s[1], t[1]],
z=[s[2], t[2]],
mode="lines",
hoverinfo="none",
marker_color="black"))
for label, coords in self._bz_plot_info.labels.items():
c_coords, f_coords = coords["cart"], coords["frac"]
data.append(
go.Scatter3d(x=[c_coords[0]],
y=[c_coords[1]],
z=[c_coords[2]],
text=[plotly_sanitize_label(label)],
mode="markers+text",
marker=dict(color="orange", size=6),
meta=f_coords,
hovertemplate=
"(%{meta[0]:.2f} %{meta[1]:.2f} %{meta[2]:.2f})",
textposition="middle center",
textfont=dict(size=32)))
for i, l in self._bz_plot_info.band_paths:
data.append(
go.Scatter3d(x=[i[0], l[0]],
y=[i[1], l[1]],
z=[i[2], l[2]],
mode="lines",
opacity=0.5,
hoverinfo="none",
line_width=8,
marker_color="purple"))
_max = np.amax(np.array(sum(self._bz_plot_info.faces, [])))
c_max = _max * 1.3
c_cone = _max * 0.3
data.append(
go.Cone(x=[c_max],
y=[0],
z=[0],
u=[c_cone],
v=[0],
w=[0],
colorscale=[[0, 'rgb(200,200,200)'],
[1, 'rgb(200,200,200)']],
showscale=False,
hovertemplate="<b>x</b>"))
data.append(
go.Cone(x=[0],
y=[c_max],
z=[0],
u=[0],
v=[c_cone],
w=[0],
colorscale=[[0, 'rgb(200,200,200)'],
[1, 'rgb(200,200,200)']],
showscale=False,
hovertemplate="<b>y</b>"))
data.append(
go.Cone(x=[0],
y=[0],
z=[c_max],
u=[0],
v=[0],
w=[c_cone],
colorscale=[[0, 'rgb(200,200,200)'],
[1, 'rgb(200,200,200)']],
showscale=False,
hovertemplate="<b>z</b>"))
data.append(
go.Scatter3d(x=[0, c_max],
y=[0, 0],
z=[0, 0],
mode="lines",
hoverinfo="none",
marker_color="black"))
data.append(
go.Scatter3d(x=[0, 0],
y=[0, c_max],
z=[0, 0],
mode="lines",
hoverinfo="none",
marker_color="black"))
data.append(
go.Scatter3d(x=[0, 0],
y=[0, 0],
z=[0, c_max],
mode="lines",
hoverinfo="none",
marker_color="black"))
for i, direct in zip(self._bz_plot_info.rec_lat_vec,
["kx", "ky", "kz"]):
nn = sqrt(i[0]**2 + i[1]**2 + i[2]**2)
kx, ky, kz = np.array(i) * c_max / nn * 1.15
norm_kx, norm_ky, norm_kz = np.array(i) * c_cone / nn
data.append(
go.Cone(x=[kx],
y=[ky],
z=[kz],
u=[norm_kx],
v=[norm_ky],
w=[norm_kz],
colorscale=[[0, 'rgb(100,100,100)'],
[1, 'rgb(100,100,100)']],
showscale=False,
hovertemplate=f"<b>{direct}</b>"))
data.append(
go.Scatter3d(x=[0, kx],
y=[0, ky],
z=[0, kz],
mode="lines",
hoverinfo="none",
marker_color="black"))
range_max = c_max * 1.4
fig = go.Figure(data=data)
fig.update_layout(title_font_size=30,
font_size=24,
width=900,
height=900,
showlegend=False,
scene=dict(xaxis=dict(showspikes=False,
range=[-range_max, range_max],
showticklabels=False,
visible=False),
yaxis=dict(showspikes=False,
range=[-range_max, range_max],
showticklabels=False,
visible=False),
zaxis=dict(showspikes=False,
range=[-range_max, range_max],
showticklabels=False,
visible=False)))
return fig