"""
Utility for plot.
"""
import numpy as np
# ==================================================
[docs]
def plot_site(qtdraw, name, site, rep=True):
"""
Plot site cluster.
Args:
qtdraw (QtDraw): QtDraw object.
name (str): cluster name.
site (ndarray): site cluster.
rep (bool, optional): highlight for 0th site ?
"""
for no, s in enumerate(site):
color = "pink" if rep and no == 0 else "silver"
qtdraw.add_site(position=s, color=color, size=0.07, label=f"s{no+1}", name=name)
# ==================================================
[docs]
def plot_bond(qtdraw, name, bond, rep=True):
"""
Plot bond cluster.
Args:
qtdraw (QtDraw): QtDraw object.
name (str): cluster name.
bond (ndarray): bond cluster.
rep (bool, optional): highlight for 0th bond ?
"""
opt = 0.7
for no, b in enumerate(bond):
color = "white"
v, c = b[0:3], b[3:6]
qtdraw.add_bond(
position=c,
direction=v,
color=color,
color2=color,
width=0.03,
cartesian=False,
opacity=opt,
label=f"b{no+1}",
name=name,
)
acolor = "red" if rep and no == 0 else "black"
qtdraw.add_vector(
position=c, direction=v, length=-0.2, color=acolor, width=0.01, cartesian=False, label=f"b{no+1}", name=name
)
# ==================================================
[docs]
def plot_site_samb(qtdraw, name, site, samb, label=None):
"""
Plot site-cluster SAMB.
Args:
qtdraw (QtDraw): QtDraw object.
name (str): SAMB name.
site (ndarray): site cluster.
samb (ndarray): site-cluster samb.
label (str, optional): SAMB label.
"""
if isinstance(samb, np.ndarray):
samb = samb.astype(float)
for s, v in zip(site, samb):
if v > 0:
c = "salmon"
elif v < 0:
c = "aqua"
else:
c = "silver"
v = 0.5
qtdraw.add_site(position=s, size=0.2 * abs(v), color=c, name=name, label=label)
# ==================================================
[docs]
def plot_bond_samb(qtdraw, name, bond, samb, sym=True, label=None):
"""
Plot bond-cluster SAMB.
Args:
qtdraw (QtDraw): QtDraw object.
name (str): SAMB name.
bond (ndarray): bond cluster.
samb (ndarray): bond-cluster samb.
sym (bool, optional): symmetric bond ?
label (str, optional): SAMB label.
"""
if isinstance(samb, np.ndarray):
samb = samb.astype(float)
if sym:
for b, h in zip(bond, samb):
v, c = b[0:3], b[3:6]
if abs(h) < 1e-6:
qtdraw.add_bond(
position=c, direction=v, color="white", color2="white", width=0.03, cartesian=False, name=name, label=label
)
else:
cl = "aqua" if h < 0 else "salmon"
width = 0.07 * abs(h)
qtdraw.add_bond(
position=c, direction=v, color=cl, color2=cl, width=width, cartesian=False, name=name, label=label
)
else:
for b, h in zip(bond, samb):
v, c = b[0:3], b[3:6]
if abs(h) < 1e-6:
qtdraw.add_bond(
position=c,
direction=0.7 * v,
color="white",
color2="white",
width=0.03,
cartesian=False,
name=name,
label=label,
)
else:
if h < 0:
v = -v
cl = "salmon"
width = 0.07 * abs(h)
qtdraw.add_vector(
position=c, direction=v, length=-0.7, color=cl, width=width, cartesian=False, name=name, label=label
)
# ==================================================
[docs]
def plot_vector_samb(qtdraw, name, bond, samb, label=None):
"""
Plot bond-cluster vector SAMB.
Args:
qtdraw (QtDraw): QtDraw object.
name (str): SAMB name.
bond (ndarray): bond cluster.
samb (ndarray): bond-cluster vector samb.
label (str, optional): SAMB label.
"""
if isinstance(samb, np.ndarray):
samb = samb.astype(float)
for b, h in zip(bond, samb):
s = b[3:6]
qtdraw.add_site(position=s, size=0.07, color="white", opacity=0.4, label=label)
if not (np.abs(h) < 1e-6).all():
qtdraw.add_vector(position=s, direction=h, length=-0.8, width=0.02, name=name, label=label)
# ==================================================
[docs]
def plot_harmonics(qtdraw, name, samb, point=[[0, 0, 0]], label=None):
"""
Plot harmonics.
Args:
qtdraw (QtDraw): QtDraw object.
name (str): SAMB name.
samb (sympy): samb expression.
point (ndarray, optional): center of harmonics.
label (str, optional): SAMB label.
"""
point = np.asarray(point, dtype=float)
for s in point:
qtdraw.add_orbital(position=s, shape=str(samb), size=0.1, color="coolwarm", name=name, label=label)
