"""
Info. dialog.
This module provides a dialog for group info. in MultiPie dialog.
"""
import sympy as sp
from PySide6.QtWidgets import QDialog
from gcoreutils.list_util import list_to_table
from gcoreutils.nsarray import NSArray
from multipie.tag.tag_multipole import TagMultipole
from multipie.tag.tag_irrep import TagIrrep
from qtdraw.widget.custom_widget import Layout
from qtdraw.widget.table_view import TableView
# ==================================================
[docs]
class InfoPanel(QDialog):
def __init__(self, parent, data, header, title, vertical):
"""
Info panel.
Args:
parent (QWidget): parent.
data (list): list of latex string without "$", [[str]].
header (list): header. None is for no header.
title (str): title of window.
vertical (bool): show vertical (sequential number) header ?
"""
super().__init__(parent)
latex = parent.plugin._pvw._preference["latex"]
self.setWindowTitle(title)
self.resize(800, 600)
layout = Layout(self)
layout.setContentsMargins(10, 10, 10, 10)
color = latex["color"]
size = latex["size"]
dpi = latex["dpi"]
table = TableView(self, data, header, vertical, color, size, dpi)
layout.addWidget(table)
self.show()
# ==================================================
[docs]
def show_group_info(
group,
name,
header,
data,
vertical,
parent=None,
):
"""
Show group info.
Args:
group (PointGroup or SpaceGroup): group.
name (str): title of dialog.
header (list): header string. None is for no header.
data (list): list of latex string without "$", [[str]].
vertical (bool): show vertical (sequential number) header ?
parent (QWidget, optional): parent.
Returns:
- (InfoPanel) -- panel.
"""
no, _, IS, setting = group.tag.info()
s = f"No.{no}: {str(group)}, {IS}"
if setting:
s += " (" + setting + " setting)"
title = name + " - " + s
return InfoPanel(parent, data, header, title, vertical)
# ==================================================
[docs]
def show_symmetry_operation(group, parent):
"""
Show symmetry operation panel.
Args:
group (PointGroup): point group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- symmetry operation panel.
"""
so = group.symmetry_operation
name = "symmetry_operation"
header = ["symbol", "polar vector", "axial vector", "det"]
data = []
if not group.tag.is_point_group():
ps = ["+" + i for i in so.plus_set.latex()]
data.append(ps + [""] * (4 - len(ps)))
data.append(["", "", "", ""])
pso = so.mat(axial=False)
aso = so.mat(axial=True)
for no in range(len(so)):
p = pso[no][0:3, :]
a = aso[no][0:3, :]
data.append([so.full[no].latex(), p.latex(), a.latex(), p[0:3, 0:3].det().latex()])
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_character_table(group, parent):
"""
Show character table panel.
Args:
group (PointGroup): point group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- character table panel.
"""
ch = group.character
name = "character"
n = len(ch.symmetry_operation())
header = ["irrep."] + [f"SO{i+1}" for i in range(n)]
data = []
data.append([""] + [i.latex() for i in ch.symmetry_operation()])
for r in ch.irrep_list:
data.append([r.latex()] + [sp.latex(j) for j in ch.character(r)])
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_wyckoff(group, parent):
"""
Show Wyckoff position panel.
Args:
group (PointGroup): point group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- Wyckoff position panel.
"""
wp = group.wyckoff
so = group.symmetry_operation
name = "wyckoff_position"
n = list(wp.keys())[-1].n
if not group.tag.is_point_group():
ns = len(so.plus_set)
n = n // ns
n = min(10, n)
header = ["WP"] + [str(i + 1) for i in range(n)]
data = []
if not group.tag.is_point_group():
ps = ["+" + i for i in so.plus_set.latex()]
data.append([""] + ps + [""] * (n - len(ps)))
data.append([""] * (n - len(ps) + 2))
for w in wp.keys():
row = list_to_table(wp.position(w).latex(), n, "")
for i, r in enumerate(row):
if i == 0:
data.append([str(w)] + r)
else:
data.append([""] + r)
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_product_table(group, parent):
"""
Show product table panel.
Args:
group (PointGroup): point group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- product table panel.
"""
so = group.symmetry_operation
name = "product_table"
op = [i.latex() for i in so.keys()]
header = ["SO"] + [f"SO{i+1}" for i in range(len(op))]
data = []
data.append([""] + op)
for i in so.keys():
data.append([i.latex()] + [so.product(i, j).latex() for j in so.keys()])
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_harmonics(group, rank, head, parent):
"""
Show harmonics panel.
Args:
group (PointGroup): point group.
rank (int): harmonics rank.
head (str): harmonics type.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- harmonics panel.
"""
pgh = group.harmonics
head = head.replace("T", "Q").replace("M", "G")
hs = pgh.select(rank=rank, head=head)
name = head + "_harmonics"
header = ["symbol", "rank", "irrep.", "mul.", "comp.", "expression", "definition"]
data = []
for h in hs:
mul = h.tag.mul
comp = h.tag.comp
irrep = h.tag.tag_irrep()
dim = irrep.dim
if mul < 1:
mul = ""
if dim == 1:
comp = ""
data.append(
[
h.latex(),
rank,
irrep.latex(),
mul,
comp,
h.expression(v=NSArray.vector3d(head)).latex(),
h.definition().latex(),
]
)
return show_group_info(group, name, header, data, True, parent)
# ==================================================
[docs]
def show_harmonics_decomp(group, rank, head, to_pg, parent):
"""
Show harmonics decomposition panel.
Args:
group (PointGroup): point group.
rank (int): harmonics rank.
head (str): harmonics type.
to_pg (str): destination point group.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- harmonics decomposition panel.
"""
pgh = group.harmonics
if to_pg.count(" ") > 0:
to_pg = to_pg.split(" ")[1]
head = head.replace("T", "Q").replace("M", "G")
axial = head == "G"
hs = pgh.select(rank=rank, head=head)
decomp = group.irrep_decomposition(to_pg, rank, axial)
name = head + "_harmonics decomposition to " + to_pg
header = [str(group), " \u21d2 " + to_pg]
data = []
for h, d in zip(hs, decomp):
ex = sp.S(0)
for c, b in d[1]:
ex += c * TagMultipole(b).symbol()
data.append([h.latex(), sp.latex(ex)])
return show_group_info(group, name, header, data, True, parent)
# ==================================================
[docs]
def show_virtual_cluster(group, wp, parent):
"""
Show virtual cluster panel.
Args:
group (PointGroup): point group.
wp (str): Wyckoff position.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- virtual cluster panel.
"""
basis, site = group.virtual_cluster_basis(wyckoff=wp)
n = min(10, len(site))
name = f"virtual cluster ({wp})"
header = ["symbol"] + [f"S{i+1}" for i in range(n)]
data = []
row = list_to_table(site.latex(), n, "")
for i, r in enumerate(row):
if i == 0:
data.append([r"\text{site (r.c.)}"] + r)
else:
data.append([""] + r)
for tag, v in basis.items():
row = list_to_table(NSArray(v.tolist(), "scalar").latex(), n, "")
for i, r in enumerate(row):
if i == 0:
t = tag.latex()
else:
t = ""
data.append([t] + r)
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_atomic_multipole(group, bra, ket, am, parent):
"""
Show atomic multipole panel.
Args:
group (PointGroup): point group.
bra (list): bra basis list.
ket (list): ket basis list.
am (dict): atomic multipoles.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- symmetry operation panel.
"""
name = "atomic multipole"
header = ["symbol", "rank", "irrep.", "s", "k", "basis"]
data = []
s = r"\langle " + ",".join(bra) + r"|" + ",".join(ket) + r"\rangle"
data.append([""] * 5 + [s])
data.append([""] * 6)
for tag, am1 in am.items():
data.append(
[
tag.latex(),
tag.rank,
TagIrrep(tag.irrep).latex(),
tag.s,
tag.k,
am1.latex(),
]
)
return show_group_info(group, name, header, data, False, parent)
# ==================================================
[docs]
def show_response(group, rank, r_type, parent):
"""
Show response tensor panel.
Args:
group (PointGroup): point group.
rank (int): response tensor rank.
r_type (str): response tensor type.
parent (QWidget): parent.
Returns:
- (InfoPanel) -- response tensor panel.
"""
dic = {"Q": "E_polar", "T": "M_polar", "G": "E_axial", "M": "M_axial"}
pgr = group.response
head = r_type
rt = pgr.select(rank=rank, head=head)
name = dic[head] + "_response"
header = ["symbol", "tensor"]
data = []
for tag in rt.keys():
M = rt[tag]
data.append([tag.latex(), M.latex()])
data.append(["", ""])
data.append([r"\text{component}", r"\text{multipole}"])
for tag in rt.keys():
def_mul = rt.definition[tag]
for t, d in def_mul.items():
data.append([sp.latex(t), sp.latex(d)])
return show_group_info(group, name, header, data, False, parent)
