"""
MultiPie plot.
This module provides plot functions for MultiPie dialog.
"""
import numpy as np
from qtdraw.multipie.multipie_setting import setting_detail as detail
CHOP = 1e-6
# ==================================================
[docs]
def plot_cell_site(mp_data, sites, wp=None, label=None, size=None, color=None, opacity=None, name=None):
"""
Plot cell site.
Args:
mp_data (MultiPieData): multipie data.
sites (ndarray): sites (fractional, conventional).
wp (str, optional): Wyckoff site.
label (list, optional): label.
size (float, optional): size [default: 0.05].
color (str, optional): color [default: silver].
opacity (float, optional): opacity [default: 1.0].
name (str, optional): plot name.
"""
pvw = mp_data.pvw
if name is None:
if wp is None:
cnt = mp_data._set_counter("site")
name = f"site{cnt}"
else:
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
if label is None:
label = [""] * len(sites)
default = detail["site"]
if size is None:
size = default["size"]
if color is None:
color = default["color"]
if opacity is None:
opacity = default["opacity"]
pvw.screen_off()
for no, (pt, m) in enumerate(zip(sites, label)):
lbl = f"S{no+1}:{m}".replace(" ", "")
pvw.add_site(position=pt, name=name, label=lbl, size=size, color=color, opacity=opacity)
pvw.screen_on()
# ==================================================
[docs]
def plot_cell_bond(mp_data, bonds, wp=None, label=None, width=None, color=None, color2=None, opacity=None, name=None):
"""
Plot cell bond.
Args:
mp_data (MultiPieData): multipie data.
bonds (ndarray): bonds (fractional, conventional).
wp (str, optional): Wyckoff bond.
label (list, optional): label.
width (float, optional): width [default: 0.01].
color (str, optional): color [default: silver].
color2 (str, optional): color for directional bond [default: iron].
opacity (float, optional): opacity [default: 1.0].
name (str, optional): plot name.
"""
pvw = mp_data.pvw
if name is None:
if wp is None:
cnt = mp_data._set_counter("bond")
name = f"bond{cnt}"
else:
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
if label is None:
label = [""] * len(bonds)
directional = False
else:
directional = not any(x < 0 for x in sum(label, []))
default = detail["bond"]
if width is None:
width = default["width"]
if color is None:
color = default["color1"]
if color2 is None:
color2 = default["color2"]
if opacity is None:
opacity = default["opacity"]
if not directional:
color2 = color
pvw.screen_off()
for no, (b, m) in enumerate(zip(bonds, label)):
v, c = b[0:3], b[3:6]
lbl = f"B{no+1}:{m}".replace(" ", "")
pvw.add_bond(direction=v, position=c, width=width, color=color, color2=color2, opacity=opacity, name=name, label=lbl)
pvw.screen_on()
# ==================================================
[docs]
def plot_cell_vector(
mp_data,
vectors,
sites,
X="Q",
wp=None,
label=None,
length=None,
width=None,
color=None,
opacity=None,
average=True,
cartesian=False,
name=None,
):
"""
Plot cell vector.
Args:
mp_data (MultiPieData): multipie data.
vectors (ndarray): vectors (fractional/cartesian).
sites (ndarray): site/bond (fractional, conventional).
X (str, optional): type, "Q/G/T/M".
wp (str, optional): Wyckoff site/bond.
label (list, optional): label.
length (float, optional): length [default: 0.3].
width (float, optional): width [default: 0.02].
color (_type_, optional): color [default: orange/yellowgreen/hotpink/lightskyblue for Q/G/T/M].
opacity (float, optional): opacity [default: 1.0].
average (bool, optional): average at each site ?
cartesian (bool, optional): vector in cartesian coordinate ?
name (str, optional): plot name.
"""
pvw = mp_data.pvw
if name is None:
if wp is None:
cnt = mp_data._set_counter("vector")
name = f"vector{cnt}"
else:
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
if label is None:
label = [""] * len(sites)
default = detail["vector"]
if length is None:
length = default["length"]
if width is None:
width = default["width"]
if color is None:
color = default["color"][X]
if opacity is None:
opacity = default["opacity"]
vectors = vectors.astype(float)
pvw.screen_off()
if average:
for no, (v, s, m) in enumerate(zip(vectors, sites, label)):
if np.linalg.norm(v) < CHOP:
continue
lbl = f"V{no+1}:{m}".replace(" ", "")
pvw.add_vector(
direction=v,
length=-length,
width=width,
color=color,
opacity=opacity,
cartesian=cartesian,
position=s,
name=name,
label=lbl,
)
else:
no = -1
for vl, s, ml in zip(vectors, sites, label):
for v, m in zip(vl, ml):
no += 1
if np.linalg.norm(v) < CHOP:
continue
lbl = f"V{no+1}:[{m}]".replace(" ", "")
pvw.add_vector(
direction=v,
length=-length,
width=width,
color=color,
opacity=opacity,
cartesian=cartesian,
position=s,
name=name,
label=lbl,
)
pvw.screen_on()
# ==================================================
[docs]
def plot_cell_multipole(
mp_data, multipoles, sites, X="Q", wp=None, label=None, size=None, color=None, opacity=None, average=True, name=None
):
"""
Plot cell multipole.
Args:
mp_data (MultiPieData): multipie data.
multipoles (ndarray): multipoles (cartesian).
sites (ndarray): site/bond (fractional, conventional).
X (str, optional): type, "Q/G/T/M".
wp (str, optional): Wyckoff site/bond.
label (list, optional): label.
size (float, optional): size [default: 0.2].
color (_type_, optional): color [default: Wistia/PiYG/coolwarm/GnBu for Q/G/T/M].
opacity (float, optional): opacity [default: 1.0].
average (bool, optional): average at each site ?
name (str, optional): plot name.
"""
pvw = mp_data.pvw
if name is None:
if wp is None:
cnt = mp_data._set_counter("orbital")
name = f"orbital{cnt}"
else:
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
if label is None:
label = [""] * len(sites)
default = detail["orbital"]
if size is None:
size = default["size"]
if color is None:
color = default["color"][X]
if opacity is None:
opacity = default["opacity"]
pvw.screen_off()
if average:
for no, (v, s, m) in enumerate(zip(multipoles, sites, label)):
if v == 0:
continue
lbl = f"O{no+1}:{m}".replace(" ", "")
pvw.add_orbital(shape=v, surface=v, size=-size, color=color, opacity=opacity, position=s, name=name, label=lbl)
else:
no = -1
for vl, s, ml in zip(multipoles, sites, label):
for v, m in zip(vl, ml):
no += 1
if v == 0:
continue
lbl = f"O{no+1}:[{m}]".replace(" ", "")
pvw.add_orbital(shape=v, surface=v, size=-size, color=color, opacity=opacity, position=s, name=name, label=lbl)
pvw.screen_on()
# ==================================================
[docs]
def plot_bond_definition(
mp_data,
bonds,
wp,
label=None,
rep=True,
name=None,
length=None,
width=None,
opacity=None,
color=None,
arrow_color=None,
arrow_color_rep=None,
):
pvw = mp_data.pvw
default = detail["bond_samb"]
if length is None:
length = default["length"]
if width is None:
width = default["width"]
if opacity is None:
opacity = default["opacity"]
if color is None:
color = default["color"]
if arrow_color is None:
arrow_color = default["arrow_color"]
if arrow_color_rep is None:
arrow_color_rep = default["arrow_color_rep"]
if name is None:
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
if label is None:
label = [""] * len(bonds)
opt = opacity
pvw.screen_off()
for no, (b, m) in enumerate(zip(bonds, label)):
v, c = b[0:3], b[3:6]
lbl = f"B{no+1}:{m}".replace(" ", "")
pvw.add_bond(
position=c,
direction=v,
color=color,
color2=color,
width=width,
cartesian=False,
opacity=opt,
label=lbl,
name=name,
)
acolor = arrow_color_rep if rep and no == 0 else arrow_color
pvw.add_vector(position=c, direction=v, length=-length, color=acolor, width=0.01, cartesian=False, label=lbl, name=name)
pvw.screen_on()
# ==================================================
[docs]
def plot_site_cluster(
mp_data, site, samb, wp, label=None, color=None, color_neg=None, color_pos=None, zero_size=None, size_ratio=None
):
pvw = mp_data.pvw
if isinstance(samb, np.ndarray):
samb = samb.astype(float)
default = detail["site_samb"]
if color is None:
color = default["color"]
if color_neg is None:
color_neg = default["color_neg"]
if color_pos is None:
color_pos = default["color_pos"]
if zero_size is None:
zero_size = default["zero_size"]
if size_ratio is None:
size_ratio = default["size_ratio"]
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
if label is None:
label = [""] * len(site)
pvw.screen_off()
for i, (no, s, v) in enumerate(zip(label, site, samb)):
lbl = f"S{i+1}:{no}".replace(" ", "")
if v > 0:
c = color_pos
elif v < 0:
c = color_neg
else:
c = color
v = zero_size
pvw.add_site(position=s, size=size_ratio * abs(v), color=c, name=name, label=lbl)
pvw.screen_on()
# ==================================================
[docs]
def plot_bond_cluster(
mp_data,
bond,
samb,
wp,
label=None,
sym=True,
color=None,
color_neg=None,
color_pos=None,
width=None,
arrow_ratio=None,
width_ratio=None,
):
pvw = mp_data.pvw
if isinstance(samb, np.ndarray):
if sym:
samb = samb.astype(float)
else:
samb = samb.astype(complex).imag
default = detail["bond_samb"]
if color is None:
color = default["color"]
if color_neg is None:
color_neg = default["color_neg"]
if color_pos is None:
color_pos = default["color_pos"]
if width is None:
width = default["width"]
if arrow_ratio is None:
arrow_ratio = default["arrow_ratio"]
if width_ratio is None:
width_ratio = default["width_ratio"]
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
if label is None:
label = [""] * len(bond)
pvw.screen_off()
if sym:
for i, (no, b, h) in enumerate(zip(label, bond, samb)):
v, c = b[0:3], b[3:6]
lbl = f"B{i+1}:{no}".replace(" ", "")
if abs(h) < CHOP:
pvw.add_bond(
position=c, direction=v, color=color, color2=color, width=width, cartesian=False, name=name, label=lbl
)
else:
cl = color_neg if h < 0 else color_pos
width = width_ratio * abs(h)
pvw.add_bond(position=c, direction=v, color=cl, color2=cl, width=width, cartesian=False, name=name, label=lbl)
else:
for i, (no, b, h) in enumerate(zip(label, bond, samb)):
v, c = b[0:3], b[3:6]
lbl = f"B{i+1}:{no}".replace(" ", "")
if abs(h) < CHOP:
pvw.add_bond(
position=c,
direction=arrow_ratio * v,
color=color,
color2=color,
width=width,
cartesian=False,
name=name,
label=lbl,
)
else:
if h < 0:
v = -v
cl = color_pos
width = width_ratio * abs(h)
pvw.add_vector(
position=c, direction=v, length=-arrow_ratio, color=cl, width=width, cartesian=False, name=name, label=lbl
)
pvw.screen_on()
# ==================================================
[docs]
def plot_vector_cluster(
mp_data, site, samb, X="Q", wp=None, label=None, cartesian=True, length=None, width=None, color=None, opacity=None, name=None
):
pvw = mp_data.pvw
if name is None:
if wp is None:
cnt = mp_data._set_counter("vector")
name = f"vector{cnt}"
else:
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
default = detail["vector"]
if length is None:
length = default["length"]
if width is None:
width = default["width"]
if color is None:
color = default["color"][X]
if opacity is None:
opacity = default["opacity"]
if isinstance(samb, np.ndarray):
samb = samb.astype(float)
if label is None:
label = [""] * len(site)
pvw.screen_off()
for i, (no, v, s) in enumerate(zip(label, samb, site)):
if np.linalg.norm(v) < CHOP:
continue
lbl = f"V{i+1}:{no}".replace(" ", "")
pvw.add_vector(
direction=v,
length=-length,
width=width,
color=color,
opacity=opacity,
cartesian=cartesian,
position=s,
name=name,
label=lbl,
)
pvw.screen_on()
# ==================================================
[docs]
def plot_orbital_cluster(mp_data, site, samb, X="Q", wp=None, label=None, size=None, color=None, opacity=None, name=None):
pvw = mp_data.pvw
if name is None:
if wp is None:
cnt = mp_data._set_counter("orbital")
name = f"orbital{cnt}"
else:
cnt = mp_data._set_counter(wp)
name = f"{wp}({cnt})"
default = detail["orbital"]
if size is None:
size = default["size"]
if color is None:
color = default["color"][X]
if opacity is None:
opacity = default["opacity"]
if label is None:
label = [""] * len(site)
pvw.screen_off()
for i, (no, v, s) in enumerate(zip(label, samb, site)):
if v == 0:
continue
lbl = f"O{i+1}:{no}".replace(" ", "")
pvw.add_orbital(shape=v, surface=v, size=-size, color=color, opacity=opacity, position=s, name=name, label=lbl)
pvw.screen_on()
