"""
Multipie group tab.
This module provides group tab in MultiPie dialog.
"""
import numpy as np
import sympy as sp
from PySide6.QtWidgets import QWidget
from PySide6.QtCore import Qt
from qtdraw.util.util import distance, to_latex
from qtdraw.widget.custom_widget import Label, Layout, Button, Combo, VSpacer, HSpacer, HBar, LineEdit, Check
from qtdraw.multipie.multipie_info_dialog import show_harmonics_decomp, show_harmonics_info, show_atomic_multipole, show_response
from qtdraw.multipie.multipie_plot import plot_cell_site, plot_cell_bond
# ==================================================
[docs]
class TabGroup(QWidget):
# ==================================================
def __init__(self, parent):
super().__init__(parent)
self.parent = parent
self.data = parent._data
layout = Layout(self)
layout.setContentsMargins(10, 10, 10, 10)
layout.setHorizontalSpacing(30)
layout.setVerticalSpacing(10)
# irrep. decomposition.
label_decomp = Label(parent, text="Irrep. Decomposition (PG)", bold=True)
label_symmetric = Label(parent, text="symmetric")
label_antisymmetric = Label(parent, text="anti-symmetric")
self.combo_irrep1 = Combo(parent)
self.combo_irrep2 = Combo(parent)
self.label_symmetric_decomp = Label(parent)
self.combo_irrep = Combo(parent)
self.label_antisymmetric_decomp = Label(parent)
panel1 = QWidget(parent)
layout1 = Layout(panel1)
layout1.addWidget(label_decomp, 0, 0, 1, 1)
panel2 = QWidget(parent)
layout2 = Layout(panel2)
layout2.addWidget(label_symmetric, 0, 0, 1, 1, Qt.AlignRight)
layout2.addWidget(self.combo_irrep1, 0, 1, 1, 1)
layout2.addWidget(self.combo_irrep2, 0, 2, 1, 1)
layout2.addWidget(self.label_symmetric_decomp, 0, 3, 1, 3)
layout2.addWidget(label_antisymmetric, 1, 0, 1, 1, Qt.AlignRight)
layout2.addWidget(self.combo_irrep, 1, 1, 1, 1)
layout2.addWidget(self.label_antisymmetric_decomp, 1, 3, 1, 3)
# harmonics decomposition.
label_harmonics = Label(parent, text="Harmonics Decomposition (PG)", bold=True)
label_harmonics_type = Label(parent, text="type")
self.combo_harmonics_type = Combo(parent, ["Q", "G"])
label_harmonics_rank = Label(parent, text="rank")
self.combo_harmonics_rank = Combo(parent, map(str, range(12)))
label_harmonics_decomp = Label(parent, text="target PG")
point_group_all_list = sum([i["PG"] for i in self.data._crystal_list.values()], [])
self.combo_harmonics_decomp = Combo(parent, point_group_all_list)
self.button_harmonics_decomp = Button(parent, text="decompose")
panel3 = QWidget(parent)
layout3 = Layout(panel3)
layout3.addWidget(label_harmonics, 0, 0, 1, 1)
layout3.addWidget(self.button_harmonics_decomp, 0, 2, 1, 1, Qt.AlignRight)
panel4 = QWidget(parent)
layout4 = Layout(panel4)
layout4.addWidget(label_harmonics_type, 0, 0, 1, 1, Qt.AlignRight)
layout4.addWidget(self.combo_harmonics_type, 0, 1, 1, 1)
layout4.addWidget(label_harmonics_rank, 0, 2, 1, 1, Qt.AlignRight)
layout4.addWidget(self.combo_harmonics_rank, 0, 3, 1, 1)
layout4.addWidget(label_harmonics_decomp, 0, 4, 1, 1, Qt.AlignRight)
layout4.addWidget(self.combo_harmonics_decomp, 0, 5, 1, 2)
# harmonics.
label_harmonics1 = Label(parent, text="Harmonics (PG)", bold=True)
self.combo_harmonics1_type = Combo(parent, ["Q", "G"])
self.combo_harmonics1_rank = Combo(parent, map(str, range(12)))
self.combo_harmonics1 = Combo(parent)
self.combo_harmonics1.setMinimumWidth(150)
label_harmonics_ex = Label(parent, text="expression")
self.edit_harmonics1_ex = LineEdit(parent)
self.check_harmonics1_latex = Check(parent, text="LaTeX")
self.button_harmonics_info = Button(parent, text="info")
panel5 = QWidget(parent)
layout5 = Layout(panel5)
layout5.addWidget(label_harmonics1, 0, 0, 1, 1)
panel6 = QWidget(parent)
layout6 = Layout(panel6)
layout6.addWidget(self.combo_harmonics1_type, 0, 0, 1, 1)
layout6.addWidget(self.combo_harmonics1_rank, 0, 1, 1, 1)
layout6.addWidget(self.combo_harmonics1, 0, 2, 1, 1)
layout6.addWidget(self.button_harmonics_info, 0, 3, 1, 1)
layout6.addWidget(self.check_harmonics1_latex, 0, 4, 1, 1, Qt.AlignRight)
layout6.addWidget(label_harmonics_ex, 1, 0, 1, 1)
layout6.addWidget(self.edit_harmonics1_ex, 1, 1, 1, 4)
# find Wyckoff.
label_fwyckoff = Label(parent, text="Find Wyckoff Site(PG/SG/MPG/MSG)/Bond(PG/SG)", bold=True)
label_fwyckoff_sb = Label(parent, text="site/bond")
self.edit_find_wyckoff = LineEdit(parent, text="", validator=("site_bond", {"use_var": False}))
label_wyckoff = Label(parent, text="Wyckoff")
self.edit_find_wyckoff_position = Label(parent, text="")
self.edit_find_wyckoff_position.set_background(True)
self.edit_find_wyckoff_position.setMinimumWidth(200)
label_symmetry = Label(parent, text="site symmetry")
self.edit_find_wyckoff_symmetry = Label(parent, text="")
self.edit_find_wyckoff_symmetry.set_background(True)
self.edit_find_wyckoff_symmetry.setMinimumWidth(100)
panel7 = QWidget(parent)
layout7 = Layout(panel7)
layout7.addWidget(label_fwyckoff, 0, 0, 1, 5, Qt.AlignLeft)
panel8 = QWidget(parent)
layout8 = Layout(panel8)
layout8.addWidget(label_fwyckoff_sb, 0, 0, 1, 1)
layout8.addWidget(self.edit_find_wyckoff, 0, 1, 1, 4)
layout8.addWidget(label_wyckoff, 1, 1, 1, 1, Qt.AlignRight)
layout8.addWidget(self.edit_find_wyckoff_position, 1, 2, 1, 1)
layout8.addWidget(label_symmetry, 1, 3, 1, 1, Qt.AlignRight)
layout8.addWidget(self.edit_find_wyckoff_symmetry, 1, 4, 1, 1)
# Wyckoff site/bond.
label_wyckoff_site = Label(parent, text="Draw Wyckoff Site(PG/SG/MPG/MSG)/Bond(PG/SG) (representative)", bold=True)
label_ws_neighbor = Label(parent, text="neighbor")
label_wyckoff_site_str = Label(parent, text="site")
self.combo_wyckoff_site = Combo(parent)
self.edit_ws_neighbor = LineEdit(parent, text="[1]", validator=("list_int", {"shape": (0,)}))
self.button_wyckoff_bond = Button(parent, text="show bond")
label_wyckoff_bond_str = Label(parent, text="bond")
self.combo_wyckoff_bond = Combo(parent)
panel9 = QWidget(parent)
layout9 = Layout(panel9)
layout9.addWidget(label_wyckoff_site, 0, 0, 1, 1)
panel10 = QWidget(parent)
layout10 = Layout(panel10)
layout10.addWidget(label_wyckoff_site_str, 0, 0, 1, 1, Qt.AlignRight)
layout10.addWidget(self.combo_wyckoff_site, 0, 1, 1, 1)
layout10.addWidget(label_ws_neighbor, 0, 2, 1, 1, Qt.AlignRight)
layout10.addWidget(self.edit_ws_neighbor, 0, 3, 1, 2)
layout10.addWidget(label_wyckoff_bond_str, 1, 0, 1, 1, Qt.AlignRight)
layout10.addWidget(self.combo_wyckoff_bond, 1, 1, 1, 1)
layout10.addWidget(self.button_wyckoff_bond, 1, 4, 1, 1, Qt.AlignRight)
# atomic multipole.
label_atomic = Label(parent, text="Atomic Multipole (PG)", bold=True)
self.button_atomic = Button(parent, text="show")
label_atomic_type = Label(parent, text="type")
self.combo_atomic_type = Combo(parent, ["", "Q", "G", "T", "M"])
self.combo_atomic_basis_type = Combo(parent, ["lg", "lgs", "jml"])
label_atomic_braket = Label(parent, text="bra(L)-ket(L)")
self.combo_atomic_bra_basis = Combo(parent, ["s", "p", "d", "f"])
self.combo_atomic_ket_basis = Combo(parent, ["s", "p", "d", "f"])
self.check_tesseral = Check(parent, text="tesseral")
panel11 = QWidget(parent)
layout11 = Layout(panel11)
layout11.addWidget(label_atomic, 0, 0, 1, 1)
layout11.addWidget(self.button_atomic, 0, 2, 1, 1, Qt.AlignRight)
panel12 = QWidget(parent)
layout12 = Layout(panel12)
layout12.addWidget(label_atomic_type, 0, 1, 1, 1, Qt.AlignRight)
layout12.addWidget(self.combo_atomic_type, 0, 2, 1, 1)
layout12.addWidget(self.combo_atomic_basis_type, 0, 3, 1, 1)
layout12.addWidget(self.check_tesseral, 1, 0, 1, 1, Qt.AlignRight)
layout12.addWidget(label_atomic_braket, 1, 1, 1, 1, Qt.AlignRight)
layout12.addWidget(self.combo_atomic_bra_basis, 1, 2, 1, 1)
layout12.addWidget(self.combo_atomic_ket_basis, 1, 3, 1, 1)
# response tensor.
label_response = Label(parent, text="Response Tensor (MPG)", bold=True)
self.button_response = Button(parent, text="show")
self.combo_response_type = Combo(parent, ["Q", "G", "T", "M"])
label_response_type = Label(parent, text="type")
label_response_rank = Label(parent, text="rank")
self.combo_response_rank = Combo(parent, map(str, range(5)))
panel13 = QWidget(parent)
layout13 = Layout(panel13)
layout13.addWidget(label_response, 0, 0, 1, 1)
layout13.addWidget(self.button_response, 0, 2, 1, 1, Qt.AlignRight)
panel14 = QWidget(parent)
layout14 = Layout(panel14)
layout14.addWidget(label_response_type, 0, 0, 1, 1, Qt.AlignRight)
layout14.addWidget(self.combo_response_type, 0, 1, 1, 1)
layout14.addWidget(label_response_rank, 0, 2, 1, 1, Qt.AlignRight)
layout14.addWidget(self.combo_response_rank, 0, 3, 1, 1)
layout14.addItem(HSpacer(), 0, 4, 1, 1)
# layout.
layout.addWidget(panel1)
layout.addWidget(panel2)
layout.addWidget(HBar())
layout.addWidget(panel3)
layout.addWidget(panel4)
layout.addWidget(HBar())
layout.addWidget(panel5)
layout.addWidget(panel6)
layout.addWidget(HBar())
layout.addWidget(panel7)
layout.addWidget(panel8)
layout.addWidget(HBar())
layout.addWidget(panel9)
layout.addWidget(panel10)
layout.addWidget(HBar())
layout.addWidget(panel11)
layout.addWidget(panel12)
layout.addWidget(HBar())
layout.addWidget(panel13)
layout.addWidget(panel14)
layout.addItem(HSpacer(), 0, 10, 1, 1)
layout.addItem(VSpacer())
# connections.
self.combo_irrep1.currentTextChanged.connect(self.set_irrep_decomp)
self.combo_irrep2.currentTextChanged.connect(self.set_irrep_decomp)
self.combo_irrep.currentTextChanged.connect(self.set_irrep_decomp)
self.button_harmonics_decomp.released.connect(self.show_harmonics_decomp)
self.combo_harmonics1_type.currentTextChanged.connect(self.set_harm_list)
self.combo_harmonics1_rank.currentTextChanged.connect(self.set_harm_list)
self.combo_harmonics1.currentIndexChanged.connect(self.show_harmonics)
self.check_harmonics1_latex.checkStateChanged.connect(self.show_harmonics)
self.button_harmonics_info.released.connect(self.show_harmonics_info)
self.edit_find_wyckoff.returnPressed.connect(self.find_wyckoff_set)
self.edit_ws_neighbor.returnPressed.connect(self.show_wyckoff_site)
self.button_wyckoff_bond.released.connect(self.show_wyckoff_bond)
self.button_atomic.released.connect(self.show_atomic)
self.button_response.released.connect(self.show_response)
self.combo_atomic_basis_type.currentTextChanged.connect(self.set_atomic_bra_ket)
# ==================================================
[docs]
def set_irrep_list(self):
group = self.data.p_group
lst = list(group.character["table"].keys())
self.combo_irrep1.set_item(lst)
self.combo_irrep2.set_item(lst)
self.combo_irrep.set_item(lst)
self.set_irrep_decomp()
# ==================================================
[docs]
def set_harm_list(self):
group = self.data.p_group
rank = int(self.combo_harmonics1_rank.currentText())
head = self.combo_harmonics1_type.currentText()
lst, self._harm_list = self.data._get_index_list(group.harmonics.select(l=rank, X=head).keys())
self.combo_harmonics1.set_item(lst)
self.combo_harmonics1.currentIndexChanged.emit(0)
# ==================================================
[docs]
def set_wyckoff_list(self):
group = self.data.ps_group
self.combo_wyckoff_site.set_item(group.wyckoff["site"].keys())
self.combo_wyckoff_bond.set_item(group.wyckoff["bond"].keys())
# ==================================================
[docs]
def set_irrep_decomp(self, value=None):
def _remove_latex(s):
s = (
s.replace("_{", "")
.replace("}", "")
.replace("^{", "")
.replace(r"\prime", "'")
.replace("(", "")
.replace(")", "")
.replace("0", "-")
)
return s
pg = self.data.p_group
irrep1 = self.combo_irrep1.currentText()
irrep2 = self.combo_irrep2.currentText()
irrep = self.combo_irrep.currentText()
s = pg.character["symmetric_product"][(irrep1, irrep2)]
a = pg.character["anti_symmetric_product"][irrep]
s = _remove_latex(str(sum([n * sp.Symbol(v) for n, v in s])))
a = _remove_latex(str(sum([n * sp.Symbol(v) for n, v in a])))
self.label_symmetric_decomp.setText(" = " + s)
self.label_antisymmetric_decomp.setText(" = " + a)
# ==================================================
[docs]
def show_harmonics_decomp(self):
group = self.data.p_group
head = self.combo_harmonics_type.currentText()
rank = int(self.combo_harmonics_rank.currentText())
basis = self.combo_harmonics_decomp.currentText()
basis = basis.split(" ")[1]
self._harmonics_decomp_dialog = show_harmonics_decomp(group, basis, rank, head, self)
# ==================================================
[docs]
def show_harmonics(self):
group = self.data.p_group
harm, comp = self._harm_list[self.combo_harmonics1.currentIndex()]
check = self.check_harmonics1_latex.is_checked()
harm = group.harmonics[harm][0][comp]
if check:
harm = to_latex(harm)
else:
harm = str(harm)
self.edit_harmonics1_ex.setText(harm)
# ==================================================
[docs]
def show_harmonics_info(self):
group = self.data.p_group
head = self.combo_harmonics1_type.currentText()
rank = int(self.combo_harmonics1_rank.currentText())
if self._harmonics_info_dialog is not None:
self._harmonics_info_dialog.close()
self._harmonics_info_dialog = show_harmonics_info(group, head, rank, self)
# ==================================================
[docs]
def show_wyckoff_site(self):
group = self.data.group
wp = self.combo_wyckoff_site.currentText()
# plot sites.
sites = group.wyckoff["site"][wp]["reference"].astype(float)
mp = group.wyckoff["site"][wp]["mapping"]
if len(sites) != len(mp):
mp = mp * (len(sites) // len(mp))
plot_cell_site(self.data, sites, wp=wp, label=mp)
# plot bonds.
neighbor = self.edit_ws_neighbor.text()
neighbor = list(map(int, neighbor.strip("[]").split(",")))
G = self.parent._pvw.G_matrix[0:3, 0:3]
d = distance(sites, sites, G)
dkey = list(d.keys())
for i in neighbor:
if i < len(d):
name = f"{wp}_N{i}"
bonds = []
for idxs in d[dkey[i]]:
t, h = sites[idxs[0]], sites[idxs[1]]
c = (t + h) / 2
v = h - t
bonds.append(np.concatenate([v, c]).tolist())
plot_cell_bond(self.data, bonds, name=name)
# ==================================================
[docs]
def show_wyckoff_bond(self):
group = self.data.ps_group
wp = self.combo_wyckoff_bond.currentText()
# plot bonds.
bonds = group.wyckoff["bond"][wp]["reference"].astype(float)
mp = group.wyckoff["bond"][wp]["mapping"]
if len(bonds) != len(mp):
mp = mp * (len(bonds) // len(mp))
plot_cell_bond(self.data, bonds, wp=wp, label=mp)
# ==================================================
[docs]
def find_wyckoff_set(self):
text = self.edit_find_wyckoff.raw_text()
self.data.set_group_find_wyckoff(text)
if text.count("[") == 2:
group = self.data.ps_group
wp, r = group.find_wyckoff_bond(text)
# sym = group.wyckoff["bond"][wp]["symmetry"]
sym = ""
else:
group = self.data.group
wp, r = group.find_wyckoff_site(text)
sym = group.wyckoff["site"][wp]["symmetry"]
self.edit_find_wyckoff_position.setText(wp)
self.edit_find_wyckoff_symmetry.setText(sym)
# ==================================================
[docs]
def set_atomic_bra_ket(self):
basis_type = self.combo_atomic_basis_type.currentText()
if basis_type == "jml":
self.combo_atomic_bra_basis.set_item(
[
"s : 1/2",
"p : 1/2, 3/2",
"p : 1/2",
"p : 3/2",
"d : 3/2, 5/2",
"d : 3/2",
"d : 5/2",
"f : 5/2, 7/2",
"f : 5/2",
"f : 7/2",
]
)
self.combo_atomic_ket_basis.set_item(
[
"s : 1/2",
"p : 1/2, 3/2",
"p : 1/2",
"p : 3/2",
"d : 3/2, 5/2",
"d : 3/2",
"d : 5/2",
"f : 5/2, 7/2",
"f : 5/2",
"f : 7/2",
]
)
else:
self.combo_atomic_bra_basis.set_item(["s", "P", "d", "f"])
self.combo_atomic_ket_basis.set_item(["s", "P", "d", "f"])
# ==================================================
[docs]
def show_atomic(self):
group = self.data.p_group
head = self.combo_atomic_type.currentText()
basis_type = self.combo_atomic_basis_type.currentText()
bra = self.combo_atomic_bra_basis.currentText()
ket = self.combo_atomic_ket_basis.currentText()
tesseral = self.check_tesseral.is_checked()
self._atomic_dialog = show_atomic_multipole(group, bra, ket, head, basis_type, tesseral, self)
# ==================================================
[docs]
def show_response(self):
group = self.data.mp_group
rank = int(self.combo_response_rank.currentText())
r_type = self.combo_response_type.currentText()
self._response_dialog = show_response(group, rank, r_type, self)
# ==================================================
[docs]
def closeEvent(self, event):
self.clear_data()
super().closeEvent(event)
# ==================================================
[docs]
def set_data(self):
find_wyckoff = self.data.status["group"]["find_wyckoff"]
self.edit_find_wyckoff.setText(find_wyckoff)
self._harmonics_decomp_dialog = None
self._harmonics_info_dialog = None
self._atomic_dialog = None
self._response_dialog = None
# ==================================================
[docs]
def clear_data(self):
if self._harmonics_decomp_dialog is not None:
self._harmonics_decomp_dialog.close()
if self._harmonics_info_dialog is not None:
self._harmonics_info_dialog.close()
if self._atomic_dialog is not None:
self._atomic_dialog.close()
if self._response_dialog is not None:
self._response_dialog.close()
self._harmonics_decomp_dialog = None
self._harmonics_info_dialog = None
self._atomic_dialog = None
self._response_dialog = None
