"""
Multipie dialog.
This module provides a dialog for drawing objects with the help of MultiPie.
"""
import sympy as sp
from PySide6.QtWidgets import QDialog, QTabWidget, QWidget
from PySide6.QtCore import Qt
from gcoreutils.nsarray import NSArray
from gcoreutils.string_util import remove_space
from multipie.multipole.util.atomic_orbital_util import parse_orb_list
from qtdraw.widget.custom_widget import Label, Layout, Button, Combo, LineEdit, Check, VSpacer, HSpacer, HBar
from qtdraw.multipie.util import create_samb_object, check_linear_combination
from qtdraw.multipie.plugin_multipie_setting import crystal_list, point_group_list, space_group_list, point_group_all_list
from qtdraw.multipie.dialog_info import (
show_symmetry_operation,
show_character_table,
show_wyckoff,
show_product_table,
show_harmonics,
show_harmonics_decomp,
show_virtual_cluster,
show_atomic_multipole,
show_response,
)
from qtdraw.multipie.dialog_modulation import ModulationDialog
# ==================================================
[docs]
class MultiPieDialog(QDialog):
# ==================================================
def __init__(self, parent):
"""
MultiPie dialog.
Args:
parent (MultiPiePlugin): parent.
"""
super().__init__()
self.plugin = parent
title = self.plugin._pvw.window_title.replace("QtDraw", "MultiPie Plugin")
self.setWindowTitle(title)
self.resize(600, 500)
sub_panel = self.create_sub_group_panel(self)
group_panel = self.create_group_panel(self)
object_panel = self.create_object_panel(self)
basis_panel = self.create_basis_panel(self)
self.set_group_panel_value()
self.set_object_panel_value()
self.set_basis_panel_value()
self.set_group_connection()
self.set_object_connection()
self.set_basis_connection()
# tab content.
tab = QTabWidget(self)
tab.addTab(group_panel, "Group Info.")
tab.addTab(object_panel, "Object Drawing")
tab.addTab(basis_panel, "Basis Drawing")
# main layout.
layout = Layout(self)
layout.setContentsMargins(10, 5, 10, 5)
layout.addWidget(sub_panel, 0, 0, 1, 1)
layout.addWidget(tab, 0, 1, 1, 1)
self._symmetry_operation_dialog = None
self._character_table_dialog = None
self._wyckoff_dialog = None
self._product_table_dialog = None
self._harmonics_dialog = None
self._harmonics_decomp_dialog = None
self._virtual_cluster_dialog = None
self._atomic_dialog = None
self._response_dialog = None
self._vector_modulation_dialog = None
self._orbital_modulation_dialog = None
# ==================================================
@property
def group(self):
"""
Group status dict.
"""
return self.plugin.group
# ==================================================
@property
def obj(self):
"""
Object status dict.
"""
return self.plugin.obj
# ==================================================
@property
def basis(self):
"""
Basis status dict.
"""
return self.plugin.basis
# ==================================================
@property
def plus(self):
"""
Plus status dict.
"""
return self.plugin.plus
# ==================================================
[docs]
def set_group_panel_value(self):
"""
Set initial values in group panel.
"""
self.set_basis_item()
if self.plus["point_group"]:
self.group_combo_group_type.setCurrentIndex(1)
else:
self.group_combo_group_type.setCurrentIndex(0)
self.group_combo_crystal_type.setCurrentText(self.plus["crystal"])
self.set_group_item()
no = self.group_combo_group.find_index(self.group["group"])[0]
self.group_combo_group.setCurrentIndex(no)
self.set_irrep_item()
self.set_wyckoff_item()
self.group_combo_irrep1.setCurrentText(self.group["irrep1"])
self.group_combo_irrep2.setCurrentText(self.group["irrep2"])
self.group_combo_irrep.setCurrentText(self.group["irrep"])
self.set_irrep_decomp()
self.group_combo_harmonics_type.setCurrentText(self.group["harmonics_type"])
self.group_combo_harmonics_rank.setCurrentText(str(self.group["harmonics_rank"]))
no = self.group_combo_harmonics_decomp.find_index(self.group["harmonics_decomp"])[0]
self.group_combo_harmonics_decomp.setCurrentIndex(no)
self.group_combo_vc_wyckoff.setCurrentText(self.group["vc_wyckoff"])
self.group_edit_vc_neighbor.setText(self.group["vc_neighbor"])
self.group_combo_atomic_type.setCurrentText(self.group["atomic_type"])
self.group_combo_atomic_basis_type.setCurrentText(self.group["atomic_basis_type"])
self.group_combo_atomic_bra_basis.setCurrentText(self.group["atomic_bra"])
self.group_combo_atomic_ket_basis.setCurrentText(self.group["atomic_ket"])
self.group_combo_response_type.setCurrentText(self.group["response_type"])
self.group_combo_response_rank.setCurrentText(str(self.group["response_rank"]))
self.plugin.parent._set_crystal(self.plus["crystal"])
# ==================================================
[docs]
def set_object_panel_value(self):
"""
Set initial values in object panel.
"""
self.object_edit_site.setText(self.obj["site"])
self.object_edit_bond.setText(self.obj["bond"])
self.object_combo_vector_type.setCurrentText(self.obj["vector_type"])
self.object_edit_vector.setText(self.obj["vector"])
self.object_combo_orbital_type.setCurrentText(self.obj["orbital_type"])
self.object_edit_orbital.setText(self.obj["orbital"])
self.set_harmonics_item()
self.object_combo_harmonics_type.setCurrentText(self.obj["harmonics_type"])
self.object_combo_harmonics_rank.setCurrentText(str(self.obj["harmonics_rank"]))
self.object_combo_harmonics_irrep.setCurrentIndex(self.obj["harmonics_irrep"])
self.object_edit_harmonics.setText(self.obj["harmonics"])
self.object_check_harmonics_latex.setChecked(self.obj["harmonics_latex"])
ex = self.plugin.get_harmonics()
self.object_edit_harmonics_ex.setText(ex)
self.object_edit_wyckoff.setText(self.obj["wyckoff"])
wp, sym = self.plugin.find_wyckoff()
self.object_edit_wyckoff_position.setText(wp)
self.object_edit_wyckoff_symmetry.setText(sym)
# ==================================================
[docs]
def set_basis_panel_value(self):
"""
Set initial values in basis panel.
"""
self.basis_edit_site.setText(self.basis["site"])
self.basis_combo_site_samb.setCurrentIndex(0)
self.basis_edit_bond.setText(self.basis["bond"])
self.basis_combo_bond_samb.setCurrentIndex(0)
self.basis_combo_vector_type.setCurrentText(self.basis["vector_type"])
self.basis_edit_vector.setText(self.basis["vector"])
self.basis_combo_vector_samb_type.setCurrentText(self.basis["vector_samb_type"])
self.basis_combo_vector_samb.setCurrentIndex(0)
self.basis_edit_vector_lc.setText(self.basis["vector_lc"])
self.basis_combo_vector_modulation_type.setCurrentText(self.basis["vector_modulation_type"])
self.basis_edit_vector_modulation.setText(self.basis["vector_modulation"])
self.basis_combo_orbital_type.setCurrentText(self.basis["orbital_type"])
self.basis_combo_orbital_rank.setCurrentIndex(self.basis["orbital_rank"])
self.basis_edit_orbital.setText(self.basis["orbital"])
self.basis_combo_orbital_samb_type.setCurrentText(self.basis["orbital_samb_type"])
self.basis_combo_orbital_samb.setCurrentIndex(0)
self.basis_edit_orbital_lc.setText(self.basis["orbital_lc"])
self.basis_combo_orbital_modulation_type.setCurrentText(self.basis["orbital_modulation_type"])
self.basis_edit_orbital_modulation.setText(self.basis["orbital_modulation"])
self.basis_edit_hopping.setText(self.basis["hopping"])
# ==================================================
[docs]
def create_sub_group_panel(self, parent):
"""
Create subgroup panel.
Args:
parent (QWidget): parent.
Returns:
- (QWidget) -- panel.
"""
panel = QWidget(parent)
panel.setMinimumWidth(180)
layout = Layout(panel)
layout.setContentsMargins(10, 10, 10, 10)
layout.setHorizontalSpacing(30)
layout.setVerticalSpacing(10)
# widget.
label_group = Label(parent, "Group", True)
self.group_combo_group_type = Combo(parent, ["space group", "point group"])
self.group_combo_crystal_type = Combo(parent, crystal_list)
label_group_name = Label(parent, "group")
self.group_combo_group = Combo(parent, point_group_list["triclinic"])
label_info = Label(parent, "Info.", True)
self.group_button_symmetry_operation = Button(parent, "symmetry operation")
self.group_button_character_table = Button(parent, "character table")
self.group_button_wyckoff = Button(parent, "Wyckoff position")
self.group_button_product_table = Button(parent, "product table")
label_site_bond = Label(
parent, "SITE:\n [x,y,z]\n\nBOND:\n [tail] ; [head]\n [vector] @ [center]\n [start] : [vector]"
)
layout.addWidget(label_group, 0, 0, 1, 1)
layout.addWidget(self.group_combo_group_type, 1, 0, 1, 1)
layout.addWidget(self.group_combo_crystal_type, 2, 0, 1, 1)
layout.addWidget(label_group_name, 3, 0, 1, 1)
layout.addWidget(self.group_combo_group, 4, 0, 1, 1)
layout.addWidget(HBar(), 5, 0, 1, 1)
layout.addWidget(label_info, 6, 0, 1, 1)
layout.addWidget(self.group_button_symmetry_operation, 7, 0, 1, 1)
layout.addWidget(self.group_button_character_table, 8, 0, 1, 1)
layout.addWidget(self.group_button_wyckoff, 9, 0, 1, 1)
layout.addWidget(self.group_button_product_table, 10, 0, 1, 1)
layout.addWidget(HBar(), 11, 0, 1, 1)
layout.addWidget(label_site_bond, 12, 0, 1, 1)
layout.addItem(VSpacer(), 13, 0, 1, 1)
return panel
# ==================================================
[docs]
def create_group_panel(self, parent):
"""
Create group panel.
Args:
parent (QWidget): parent.
Returns:
- (QWidget) -- panel.
"""
panel = QWidget(parent)
layout = Layout(panel)
layout.setContentsMargins(10, 10, 10, 10)
layout.setHorizontalSpacing(30)
layout.setVerticalSpacing(10)
# widget.
label_decomp = Label(parent, "Irrep. Decomposition", True)
label_symmetric = Label(parent, "symmetric")
label_antisymmetric = Label(parent, "anti-symmetric")
self.group_combo_irrep1 = Combo(parent)
self.group_combo_irrep2 = Combo(parent)
label_decomp_disp = Label(parent, "decomposition")
self.group_label_symmetric_decomp = Label(parent)
self.group_combo_irrep = Combo(parent)
self.group_label_antisymmetric_decomp = Label(parent)
panel12 = QWidget(parent)
layout12 = Layout(panel12)
layout12.addWidget(label_decomp, 0, 0, 1, 1)
layout12.addWidget(label_decomp_disp, 0, 1, 1, 1, Qt.AlignRight)
panel3 = QWidget(parent)
layout3 = Layout(panel3)
layout3.addWidget(label_symmetric, 0, 0, 1, 1, Qt.AlignRight)
layout3.addWidget(self.group_combo_irrep1, 0, 1, 1, 1)
layout3.addWidget(self.group_combo_irrep2, 0, 2, 1, 1)
layout3.addWidget(self.group_label_symmetric_decomp, 0, 3, 1, 1)
layout3.addWidget(label_antisymmetric, 1, 0, 1, 1, Qt.AlignRight)
layout3.addWidget(self.group_combo_irrep, 1, 1, 1, 1)
layout3.addWidget(self.group_label_antisymmetric_decomp, 1, 3, 1, 1)
label_harmonics = Label(parent, "Harmonics", True)
self.group_button_harmonics = Button(parent, "show")
label_harmonics_type = Label(parent, "type")
self.group_combo_harmonics_type = Combo(parent, ["Q", "G", "T", "M"])
label_harmonics_rank = Label(parent, "rank")
self.group_combo_harmonics_rank = Combo(parent, map(str, range(12)))
label_harmonics_decomp = Label(parent, "target PG")
self.group_combo_harmonics_decomp = Combo(parent, point_group_all_list)
self.group_button_harmonics_decomp = Button(parent, "decompose")
panel5 = QWidget(parent)
layout5 = Layout(panel5)
layout5.addWidget(label_harmonics, 0, 0, 1, 1)
layout5.addWidget(self.group_button_harmonics, 0, 1, 1, 1, Qt.AlignRight)
panel4 = QWidget(parent)
layout4 = Layout(panel4)
layout4.addWidget(label_harmonics_type, 0, 0, 1, 1, Qt.AlignRight)
layout4.addWidget(self.group_combo_harmonics_type, 0, 1, 1, 1)
layout4.addWidget(label_harmonics_rank, 0, 2, 1, 1, Qt.AlignRight)
layout4.addWidget(self.group_combo_harmonics_rank, 0, 3, 1, 1)
layout4.addWidget(label_harmonics_decomp, 1, 0, 1, 1, Qt.AlignRight)
layout4.addWidget(self.group_combo_harmonics_decomp, 1, 1, 1, 1)
layout4.addWidget(self.group_button_harmonics_decomp, 1, 2, 1, 2)
label_response = Label(parent, "Response Tensor", True)
self.group_button_response = Button(parent, "show")
self.group_combo_response_type = Combo(parent, ["Q", "G", "T", "M"])
label_response_type = Label(parent, "type")
label_response_rank = Label(parent, "rank")
self.group_combo_response_rank = Combo(parent, map(str, range(1, 5)))
panel11 = QWidget(parent)
layout11 = Layout(panel11)
layout11.addWidget(label_response, 0, 0, 1, 1)
layout11.addWidget(self.group_button_response, 0, 1, 1, 1, Qt.AlignRight)
panel6 = QWidget(parent)
layout6 = Layout(panel6)
layout6.addWidget(label_response_type, 0, 0, 1, 1, Qt.AlignRight)
layout6.addWidget(self.group_combo_response_type, 0, 1, 1, 1)
layout6.addWidget(label_response_rank, 1, 0, 1, 1, Qt.AlignRight)
layout6.addWidget(self.group_combo_response_rank, 1, 1, 1, 1)
label_atomic = Label(parent, "Atomic Multipole", True)
self.group_button_atomic = Button(parent, "show")
label_atomic_type = Label(parent, "type")
self.group_combo_atomic_type = Combo(parent, ["", "Q", "G", "T", "M"])
self.group_combo_atomic_basis_type = Combo(parent, ["lm", "jm"])
label_atomic_braket = Label(parent, "bra-ket")
self.group_combo_atomic_bra_basis = Combo(parent, ["s", "p", "d", "f"])
self.group_combo_atomic_ket_basis = Combo(parent, ["s", "p", "d", "f"])
panel10 = QWidget(parent)
layout10 = Layout(panel10)
layout10.addWidget(label_atomic, 0, 0, 1, 1)
layout10.addWidget(self.group_button_atomic, 0, 1, 1, 1, Qt.AlignRight)
panel7 = QWidget(parent)
layout7 = Layout(panel7)
layout7.addWidget(label_atomic_type, 0, 0, 1, 1, Qt.AlignRight)
layout7.addWidget(self.group_combo_atomic_type, 0, 1, 1, 1)
layout7.addWidget(self.group_combo_atomic_basis_type, 0, 2, 1, 1)
layout7.addWidget(label_atomic_braket, 1, 0, 1, 1, Qt.AlignRight)
layout7.addWidget(self.group_combo_atomic_bra_basis, 1, 1, 1, 1)
layout7.addWidget(self.group_combo_atomic_ket_basis, 1, 2, 1, 1)
label_virtual_cluster = Label(parent, "Virtual Cluster", True)
self.group_button_virtual_cluster = Button(parent, "show")
label_vc_neighbor = Label(parent, "neighbor")
label_wyckoff = Label(parent, "wyckoff")
self.group_combo_vc_wyckoff = Combo(parent)
self.group_edit_vc_neighbor = LineEdit(parent, "", ("ilist", (0,)))
panel9 = QWidget(parent)
layout9 = Layout(panel9)
layout9.addWidget(label_virtual_cluster, 0, 0, 1, 1)
layout9.addWidget(self.group_button_virtual_cluster, 0, 1, 1, 1, Qt.AlignRight)
panel8 = QWidget(parent)
layout8 = Layout(panel8)
layout8.addWidget(label_wyckoff, 0, 0, 1, 1, Qt.AlignRight)
layout8.addWidget(self.group_combo_vc_wyckoff, 0, 1, 1, 1)
layout8.addWidget(label_vc_neighbor, 1, 0, 1, 1, Qt.AlignRight)
layout8.addWidget(self.group_edit_vc_neighbor, 1, 1, 1, 1)
# layout.
layout.addWidget(panel12, 0, 0, 1, 2)
layout.addWidget(panel3, 1, 0, 1, 2)
layout.addWidget(HBar(), 2, 0, 1, 2)
layout.addWidget(panel5, 3, 0, 1, 1)
layout.addWidget(panel9, 3, 1, 1, 1)
layout.addWidget(panel4, 4, 0, 1, 1)
layout.addWidget(panel8, 4, 1, 1, 1)
layout.addWidget(HBar(), 5, 0, 1, 2)
layout.addWidget(panel10, 6, 0, 1, 1)
layout.addWidget(panel11, 6, 1, 1, 1)
layout.addWidget(panel7, 7, 0, 1, 1)
layout.addWidget(panel6, 7, 1, 1, 1)
layout.addItem(HSpacer(), 0, 3, 1, 1)
layout.addItem(VSpacer(), 8, 0, 1, 1)
return panel
# ==================================================
[docs]
def create_object_panel(self, parent):
"""
Create object panel.
Args:
parent (QWidget): parent.
Returns:
- (QWidget) -- panel.
"""
panel = QWidget(parent)
layout = Layout(panel)
layout.setContentsMargins(10, 10, 10, 10)
layout.setHorizontalSpacing(30)
layout.setVerticalSpacing(10)
# widget.
label_site = Label(
parent,
'<span style="font-weight:bold;">Site</span> : draw equivalent sites.<br> 1. input representative SITE, + ENTER.',
)
self.object_edit_site = LineEdit(parent, "", ("site", False))
panel1 = QWidget(parent)
layout1 = Layout(panel1)
layout1.addWidget(label_site, 0, 0, 1, 1, Qt.AlignLeft)
layout1.addWidget(self.object_edit_site, 1, 0, 1, 1)
label_bond = Label(
parent,
'<span style="font-weight:bold;">Bond</span> : draw equivalent bonds.<br> 1. input representative BOND, + ENTER.',
)
self.object_edit_bond = LineEdit(parent, "", ("bond", False))
panel2 = QWidget(parent)
layout2 = Layout(panel2)
layout2.addWidget(label_bond, 0, 0, 1, 1, Qt.AlignLeft)
layout2.addWidget(self.object_edit_bond, 1, 0, 1, 1)
label_vector = Label(
parent,
'<span style="font-weight:bold;">Vector</span> : draw vectors at equivalent sites or bonds.<br> 1. choose type, 2. input vector [x,y,z] # representative SITE/BOND, + ENTER.',
)
self.object_combo_vector_type = Combo(parent, ["Q", "G", "T", "M"])
self.object_edit_vector = LineEdit(parent, "", ("vector_site_bond", False))
panel3 = QWidget(parent)
layout3 = Layout(panel3)
layout3.addWidget(label_vector, 0, 0, 1, 10, Qt.AlignLeft)
layout3.addWidget(self.object_combo_vector_type, 1, 0, 1, 1)
layout3.addWidget(self.object_edit_vector, 1, 1, 1, 9)
label_orbital = Label(
parent,
'<span style="font-weight:bold;">Orbital</span> : draw orbitals at equivalent sites or bonds.<br> 1. choose type, 2. input orbital (xyz polynomial) # representative SITE/BOND, + ENTER.',
)
self.object_combo_orbital_type = Combo(parent, ["Q", "G", "T", "M"])
self.object_edit_orbital = LineEdit(parent, "", ("orbital_site_bond", False))
panel4 = QWidget(parent)
layout4 = Layout(panel4)
layout4.addWidget(label_orbital, 0, 0, 1, 10, Qt.AlignLeft)
layout4.addWidget(self.object_combo_orbital_type, 1, 0, 1, 1)
layout4.addWidget(self.object_edit_orbital, 1, 1, 1, 9)
label_harmonics = Label(
parent,
'<span style="font-weight:bold;">Harmonics</span> : draw point-group harmonics at equivalent sites or bonds.<br> 1. choose (type,rank,irrep.), 2. input representative SITE/BOND, + ENTER.<br> \u21d2 expression of harmonics is also shown (in LaTeX form).',
)
self.object_combo_harmonics_type = Combo(parent, ["Q", "G", "T", "M"])
self.object_combo_harmonics_rank = Combo(parent, map(str, range(12)))
self.object_combo_harmonics_irrep = Combo(parent)
self.object_edit_harmonics = LineEdit(parent, "", ("site_bond", False))
label_harmonics_ex = Label(parent, "expression")
self.object_edit_harmonics_ex = LineEdit(parent)
self.object_check_harmonics_latex = Check(parent, "LaTeX")
panel5 = QWidget(parent)
layout5 = Layout(panel5)
layout5.addWidget(label_harmonics, 0, 0, 1, 10, Qt.AlignLeft)
layout5.addWidget(self.object_combo_harmonics_type, 1, 0, 1, 1)
layout5.addWidget(self.object_combo_harmonics_rank, 1, 1, 1, 1)
layout5.addWidget(self.object_combo_harmonics_irrep, 1, 2, 1, 3)
layout5.addWidget(self.object_edit_harmonics, 1, 5, 1, 5)
layout5.addWidget(label_harmonics_ex, 2, 0, 1, 1)
layout5.addWidget(self.object_edit_harmonics_ex, 2, 1, 1, 8)
layout5.addWidget(self.object_check_harmonics_latex, 2, 9, 1, 1, Qt.AlignRight)
label_wyckoff = Label(
parent,
'<span style="font-weight:bold;">Wyckoff</span> : find wyckoff position (WP) and site symmetry (SS).<br> 1. input representative SITE/BOND, + ENTER. \u21d2 WP and SS are shown.',
)
self.object_edit_wyckoff = LineEdit(parent, "", ("site_bond", False))
label_wyckoff_position = Label(parent, "\u21d2 WP")
self.object_edit_wyckoff_position = LineEdit(parent)
label_symmetry = Label(parent, "sym.")
self.object_edit_wyckoff_symmetry = LineEdit(parent)
panel6 = QWidget(parent)
layout6 = Layout(panel6)
layout6.addWidget(label_wyckoff, 0, 0, 1, 10, Qt.AlignLeft)
layout6.addWidget(self.object_edit_wyckoff, 1, 0, 1, 6)
layout6.addWidget(label_wyckoff_position, 1, 6, 1, 1, Qt.AlignRight)
layout6.addWidget(self.object_edit_wyckoff_position, 1, 7, 1, 1)
layout6.addWidget(label_symmetry, 1, 8, 1, 1, Qt.AlignRight)
layout6.addWidget(self.object_edit_wyckoff_symmetry, 1, 9, 1, 1)
# layout.
layout.addWidget(panel1, 0, 0, 1, 1)
layout.addWidget(HBar(), 1, 0, 1, 1)
layout.addWidget(panel2, 2, 0, 1, 1)
layout.addWidget(HBar(), 3, 0, 1, 1)
layout.addWidget(panel3, 4, 0, 1, 1)
layout.addWidget(HBar(), 5, 0, 1, 1)
layout.addWidget(panel4, 6, 0, 1, 1)
layout.addWidget(HBar(), 7, 0, 1, 1)
layout.addWidget(panel5, 8, 0, 1, 1)
layout.addWidget(HBar(), 9, 0, 1, 1)
layout.addWidget(panel6, 10, 0, 1, 1)
layout.addItem(HSpacer(), 0, 1, 1, 1)
layout.addItem(VSpacer(), 11, 0, 1, 1)
return panel
# ==================================================
[docs]
def create_basis_panel(self, parent):
"""
Create basis panel.
Args:
parent (QWidget): parent.
Returns:
- (QWidget) -- panel.
"""
panel = QWidget(parent)
layout = Layout(panel)
layout.setContentsMargins(10, 10, 10, 10)
layout.setHorizontalSpacing(30)
layout.setVerticalSpacing(10)
# widget.
label_site = Label(
parent,
'<span style="font-weight:bold;">Site</span> : draw site-cluster basis.<br> 1. input representative SITE, + ENTER, \u21d2 2. choose basis, 3. push "draw".',
)
self.basis_edit_site = LineEdit(parent, "", ("site", False))
label_site_to = Label(parent, "\u21d2 basis")
self.basis_combo_site_samb = Combo(parent)
self.basis_button_site_draw = Button(parent, "draw")
panel1 = QWidget(parent)
layout1 = Layout(panel1)
layout1.addWidget(label_site, 0, 0, 1, 10)
layout1.addWidget(self.basis_edit_site, 1, 0, 1, 10)
layout1.addWidget(label_site_to, 2, 0, 1, 1, Qt.AlignRight)
layout1.addWidget(self.basis_combo_site_samb, 2, 1, 1, 8)
layout1.addWidget(self.basis_button_site_draw, 2, 9, 1, 1)
label_bond = Label(
parent,
'<span style="font-weight:bold;">Bond</span> : draw bond-cluster basis.<br> 1. input representative BOND, + ENTER, \u21d2 2. choose basis, 3. push "draw".',
)
self.basis_edit_bond = LineEdit(parent, "", ("bond", False))
label_bond_to = Label(parent, "\u21d2 basis")
self.basis_combo_bond_samb = Combo(parent)
self.basis_button_bond_draw = Button(parent, "draw")
panel2 = QWidget(parent)
layout2 = Layout(panel2)
layout2.addWidget(label_bond, 0, 0, 1, 10)
layout2.addWidget(self.basis_edit_bond, 1, 0, 1, 10)
layout2.addWidget(label_bond_to, 2, 0, 1, 1, Qt.AlignRight)
layout2.addWidget(self.basis_combo_bond_samb, 2, 1, 1, 8)
layout2.addWidget(self.basis_button_bond_draw, 2, 9, 1, 1)
label_vector = Label(
parent,
'<span style="font-weight:bold;">Vector</span> : draw symmetry-adapted vector.<br> 1. choose type, 2. input representative SITE/BOND, + ENTER,<br> \u21d2 3. choose (type,basis), 4. push "draw" or 3. input linear combination, + ENTER or 3. push "modulation".',
)
self.basis_combo_vector_type = Combo(parent, ["Q", "G", "T", "M"])
self.basis_edit_vector = LineEdit(parent, "", ("site_bond", False))
label_vector_to = Label(parent, "\u21d2 basis")
self.basis_combo_vector_samb_type = Combo(parent, ["Q", "G", "T", "M"])
self.basis_combo_vector_samb = Combo(parent)
self.basis_button_vector_draw = Button(parent, "draw")
label_vector_lc = Label(parent, "linear combination")
self.basis_edit_vector_lc = LineEdit(parent)
self.basis_button_vector_modulation = Button(parent, "modulation")
self.basis_combo_vector_modulation_type = Combo(parent, ["Q,G", "T,M"])
self.basis_edit_vector_modulation = LineEdit(parent)
panel3 = QWidget(parent)
layout3 = Layout(panel3)
layout3.addWidget(label_vector, 0, 0, 1, 10)
layout3.addWidget(self.basis_combo_vector_type, 1, 0, 1, 1)
layout3.addWidget(self.basis_edit_vector, 1, 1, 1, 9)
layout3.addWidget(label_vector_to, 2, 0, 1, 1, Qt.AlignRight)
layout3.addWidget(self.basis_combo_vector_samb_type, 2, 1, 1, 1)
layout3.addWidget(self.basis_combo_vector_samb, 2, 2, 1, 7)
layout3.addWidget(self.basis_button_vector_draw, 2, 9, 1, 1)
layout3.addWidget(label_vector_lc, 3, 0, 1, 1, Qt.AlignRight)
layout3.addWidget(self.basis_edit_vector_lc, 3, 1, 1, 9)
layout3.addWidget(self.basis_button_vector_modulation, 4, 0, 1, 1)
layout3.addWidget(self.basis_combo_vector_modulation_type, 4, 1, 1, 1)
layout3.addWidget(self.basis_edit_vector_modulation, 4, 2, 1, 8)
label_orbital = Label(
parent,
'<span style="font-weight:bold;">Orbital</span> : draw symmetry-adapted orbital.<br> 1. choose (type,rank), 2. input representative SITE/BOND, + ENTER,<br> \u21d2 3. choose (type,basis), 4. push "draw" or 3. input linear combination, + ENTER or 3. push "modulation".',
)
self.basis_combo_orbital_type = Combo(parent, ["Q", "G", "T", "M"])
self.basis_combo_orbital_rank = Combo(parent, map(str, range(12)))
self.basis_edit_orbital = LineEdit(parent, "", ("site_bond", False))
label_orbital_to = Label(parent, "\u21d2 basis")
self.basis_combo_orbital_samb_type = Combo(parent, ["Q", "G", "T", "M"])
self.basis_combo_orbital_samb = Combo(parent)
self.basis_button_orbital_draw = Button(parent, "draw")
label_orbital_lc = Label(parent, "linear combination")
self.basis_edit_orbital_lc = LineEdit(parent)
self.basis_button_orbital_modulation = Button(parent, "modulation")
self.basis_combo_orbital_modulation_type = Combo(parent, ["Q,G", "T,M"])
self.basis_edit_orbital_modulation = LineEdit(parent)
panel4 = QWidget(parent)
layout4 = Layout(panel4)
layout4.addWidget(label_orbital, 0, 0, 1, 10)
layout4.addWidget(self.basis_combo_orbital_type, 1, 0, 1, 1)
layout4.addWidget(self.basis_combo_orbital_rank, 1, 1, 1, 1)
layout4.addWidget(self.basis_edit_orbital, 1, 2, 1, 8)
layout4.addWidget(label_orbital_to, 2, 0, 1, 1, Qt.AlignRight)
layout4.addWidget(self.basis_combo_orbital_samb_type, 2, 1, 1, 1)
layout4.addWidget(self.basis_combo_orbital_samb, 2, 2, 1, 7)
layout4.addWidget(self.basis_button_orbital_draw, 2, 9, 1, 1)
layout4.addWidget(label_orbital_lc, 3, 0, 1, 1, Qt.AlignRight)
layout4.addWidget(self.basis_edit_orbital_lc, 3, 1, 1, 9)
layout4.addWidget(self.basis_button_orbital_modulation, 4, 0, 1, 1)
layout4.addWidget(self.basis_combo_orbital_modulation_type, 4, 1, 1, 1)
layout4.addWidget(self.basis_edit_orbital_modulation, 4, 2, 1, 8)
label_hopping = Label(
parent,
'<span style="font-weight:bold;">Hopping</span> : draw hopping direction.<br> 1. input representative BOND, + ENTER.',
)
self.basis_edit_hopping = LineEdit(parent, "", ("bond", False))
panel5 = QWidget(parent)
layout5 = Layout(panel5)
layout5.addWidget(label_hopping, 0, 0, 1, 1)
layout5.addWidget(self.basis_edit_hopping, 1, 0, 1, 1)
# layout.
layout.addWidget(panel1, 0, 0, 1, 1)
layout.addWidget(HBar(), 1, 0, 1, 1)
layout.addWidget(panel2, 2, 0, 1, 1)
layout.addWidget(HBar(), 3, 0, 1, 1)
layout.addWidget(panel3, 4, 0, 1, 1)
layout.addWidget(HBar(), 5, 0, 1, 1)
layout.addWidget(panel4, 6, 0, 1, 1)
layout.addWidget(HBar(), 7, 0, 1, 1)
layout.addWidget(panel5, 8, 0, 1, 1)
layout.addItem(HSpacer(), 0, 1, 1, 1)
layout.addItem(VSpacer(), 9, 0, 1, 1)
# self.tab2_modulated_vector_active = False
# self.tab2_modulated_orbital_active = False
return panel
# ==================================================
[docs]
def set_group_connection(self):
"""
Set connections in group panel.
"""
self.group_combo_group_type.currentIndexChanged.connect(self.set_group_type)
self.group_combo_crystal_type.currentTextChanged.connect(self.set_crystal_type)
self.group_combo_group.currentTextChanged.connect(self.set_group)
self.group_button_symmetry_operation.clicked.connect(self.show_symmetry_operation)
self.group_button_character_table.clicked.connect(self.show_character_table)
self.group_button_wyckoff.clicked.connect(self.show_wyckoff)
self.group_button_product_table.clicked.connect(self.show_product_table)
self.group_combo_irrep1.currentTextChanged.connect(self.set_irrep_decomp)
self.group_combo_irrep2.currentTextChanged.connect(self.set_irrep_decomp)
self.group_combo_irrep.currentTextChanged.connect(self.set_irrep_decomp)
self.group_button_harmonics.clicked.connect(self.show_harmonics)
self.group_button_harmonics_decomp.clicked.connect(self.show_harmonics_decomp)
self.group_combo_harmonics_type.currentTextChanged.connect(self.set_harmonics_type)
self.group_combo_harmonics_rank.currentTextChanged.connect(self.set_harmonics_rank)
self.group_combo_harmonics_decomp.currentTextChanged.connect(self.set_harmonics_decomp)
self.group_button_virtual_cluster.clicked.connect(self.show_virtual_cluster)
self.group_combo_vc_wyckoff.currentTextChanged.connect(self.set_vc_wyckoff)
self.group_edit_vc_neighbor.returnPressed.connect(self.set_vc_neighbor)
self.group_button_atomic.clicked.connect(self.show_atomic)
self.group_combo_atomic_type.currentTextChanged.connect(self.set_atomic_type)
self.group_combo_atomic_basis_type.currentTextChanged.connect(self.set_atomic_basis_type)
self.group_combo_atomic_bra_basis.currentTextChanged.connect(lambda x: self.set_atomic_bra_ket())
self.group_combo_atomic_ket_basis.currentTextChanged.connect(lambda x: self.set_atomic_bra_ket())
self.group_button_response.clicked.connect(self.show_response)
self.group_combo_response_type.currentTextChanged.connect(self.set_response_type)
self.group_combo_response_rank.currentTextChanged.connect(self.set_response_rank)
# ==================================================
[docs]
def set_object_connection(self):
"""
Set connections in object panel.
"""
self.object_edit_site.returnPressed.connect(self.obj_add_site)
self.object_edit_bond.returnPressed.connect(self.obj_add_bond)
self.object_combo_vector_type.currentTextChanged.connect(self.set_obj_vector_type)
self.object_edit_vector.returnPressed.connect(self.obj_add_vector)
self.object_combo_orbital_type.currentTextChanged.connect(self.set_obj_orbital_type)
self.object_edit_orbital.returnPressed.connect(self.obj_add_orbital)
self.object_combo_harmonics_type.currentTextChanged.connect(lambda x: self.set_obj_harmonics_type())
self.object_combo_harmonics_rank.currentTextChanged.connect(lambda x: self.set_obj_harmonics_rank())
self.object_combo_harmonics_irrep.currentIndexChanged.connect(lambda x: self.set_obj_harmonics())
self.object_edit_harmonics.returnPressed.connect(self.obj_add_harmonics)
self.object_check_harmonics_latex.toggled.connect(lambda x: self.set_obj_harmonics())
self.object_edit_wyckoff.returnPressed.connect(self.set_obj_wyckoff)
# ==================================================
[docs]
def set_basis_connection(self):
"""
Set connections in basis panel.
"""
self.basis_edit_site.returnPressed.connect(self.basis_gen_site)
self.basis_button_site_draw.clicked.connect(self.basis_add_site)
self.basis_edit_bond.returnPressed.connect(self.basis_gen_bond)
self.basis_button_bond_draw.clicked.connect(self.basis_add_bond)
self.basis_combo_vector_type.currentTextChanged.connect(lambda x: self.basis.update({"vector_type": x}))
self.basis_edit_vector.returnPressed.connect(self.basis_gen_vector)
self.basis_combo_vector_samb_type.currentIndexChanged.connect(self.basis_set_vector_select)
self.basis_button_vector_draw.clicked.connect(self.basis_add_vector)
self.basis_edit_vector_lc.returnPressed.connect(self.basis_add_vector_lc)
self.basis_combo_vector_modulation_type.currentTextChanged.connect(
lambda x: self.basis.update({"vector_modulation_type": x})
)
self.basis_button_vector_modulation.clicked.connect(self.basis_gen_vector_modulation)
self.basis_combo_orbital_type.currentTextChanged.connect(lambda x: self.basis.update({"orbital_type": x}))
self.basis_combo_orbital_rank.currentTextChanged.connect(lambda x: self.basis.update({"orbital_rank": int(x)}))
self.basis_edit_orbital.returnPressed.connect(self.basis_gen_orbital)
self.basis_combo_orbital_samb_type.currentIndexChanged.connect(self.basis_set_orbital_select)
self.basis_button_orbital_draw.clicked.connect(self.basis_add_orbital)
self.basis_edit_orbital_lc.returnPressed.connect(self.basis_add_orbital_lc)
self.basis_combo_orbital_modulation_type.currentTextChanged.connect(
lambda x: self.basis.update({"orbital_modulation_type": x})
)
self.basis_button_orbital_modulation.clicked.connect(self.basis_gen_orbital_modulation)
self.basis_edit_hopping.returnPressed.connect(self.basis_add_hopping)
# ==================================================
[docs]
def set_group_item(self, point_group=None):
"""
Set group widgets.
Args:
point_group (str, optional): point group.
"""
if point_group is None:
point_group = self.plus["point_group"]
crystal = self.plus["crystal"]
if point_group:
lst = point_group_list[crystal]
else:
lst = space_group_list[crystal]
self.group_combo_group.set_item(lst)
# ==================================================
[docs]
def set_irrep_item(self):
"""
Set irrep widgets.
"""
self.group_combo_irrep1.set_item(self.plus["irrep"])
self.group_combo_irrep2.set_item(self.plus["irrep"])
self.group_combo_irrep.set_item(self.plus["irrep"])
# ==================================================
[docs]
def set_wyckoff_item(self):
"""
Set Wyckoff list.
"""
self.group_combo_vc_wyckoff.set_item(self.plus["wyckoff"])
# ==================================================
[docs]
def set_basis_item(self):
"""
Set basis widgets.
"""
if self.group["atomic_basis_type"] == "lm":
lst = ["s", "p", "d", "f"]
else:
lst = [
"(1/2,0)",
"(1/2,1)",
"(3/2,1)",
"(3/2,2)",
"(5/2,2)",
"(5/2,3)",
"(7/2,3)",
]
self.group_combo_atomic_bra_basis.set_item(lst)
self.group_combo_atomic_ket_basis.set_item(lst)
# ==================================================
[docs]
def set_harmonics_item(self):
"""
Set harmonics widgets.
"""
lst = self.plugin.get_harmonics_irrep()
self.object_combo_harmonics_irrep.set_item(lst)
# ==================================================
[docs]
def set_group_type(self, index):
"""
Set group type.
Args:
index (int): 0 (to SG), 1 (to PG).
"""
to_pg = index == 1
if to_pg == self.plus["point_group"]:
return
if to_pg:
tag = str(self.plugin._point_group)
else:
tag = self.group["group"].replace("-1", "") + "^1"
self.group["group"] = tag
self.plugin.set_group()
self.set_group_item(to_pg)
no = self.group_combo_group.find_index(self.group["group"])[0]
self.group_combo_group.setCurrentIndex(no)
self.set_group(tag)
# ==================================================
[docs]
def set_crystal_type(self, crystal):
"""
Set crystal type.
Args:
crystal (str): crystal type.
"""
if crystal == self.plus["crystal"]:
return
self.plus["crystal"] = crystal
self.plugin.parent._set_crystal(crystal)
self.set_group_item()
tag = self.group_combo_group.currentText()
self.set_group(tag)
# ==================================================
[docs]
def set_group(self, tag):
"""
Set current group.
Args:
tag (TagGroup or str): group tag.
"""
if tag.count(" ") > 0:
tag = tag.split(" ")[1]
if tag == self.group["group"]:
return
self.group["group"] = tag
self.plugin.set_group()
self.set_wyckoff_item()
self.set_harmonics_item()
self.set_irrep_item()
self.set_irrep_decomp()
# ==================================================
[docs]
def set_irrep_decomp(self):
"""
Set decomposition of product of irreps.
"""
irrep1 = self.group_combo_irrep1.currentText()
irrep2 = self.group_combo_irrep2.currentText()
irrep = self.group_combo_irrep.currentText()
self.group["irrep1"] = irrep1
self.group["irrep2"] = irrep2
self.group["irrep"] = irrep
s, a = self.plugin.get_product_decomp(irrep1, irrep2, irrep)
self.group_label_symmetric_decomp.setText(" = " + s)
self.group_label_antisymmetric_decomp.setText(" = " + a)
# ==================================================
[docs]
def set_harmonics_type(self, h_type):
"""
Set harmonics type.
Args:
h_type (str): harmonics type.
"""
self.group["harmonics_type"] = h_type
# ==================================================
[docs]
def set_harmonics_rank(self, rank):
"""
Set harmonics rank.
Args:
rank (str): harmonics rank.
"""
self.group["harmonics_rank"] = int(rank)
# ==================================================
[docs]
def set_harmonics_decomp(self, to_pg):
"""
Set harmonics decomposition.
Args:
to_pg (str): destination point group.
"""
if to_pg.count(" ") > 0:
to_pg = to_pg.split(" ")[1]
self.group["harmonics_decomp"] = to_pg
# ==================================================
[docs]
def set_vc_wyckoff(self, wp):
"""
Set wyckoff in virtual cluster.
Args:
wp (str): Wyckoff position.
"""
self.group["vc_wyckoff"] = wp
# ==================================================
[docs]
def set_vc_neighbor(self):
"""
Set neighbor list in virtual cluster.
"""
self.group["vc_neighbor"] = self.group_edit_vc_neighbor.text()
# ==================================================
[docs]
def set_atomic_type(self, a_type):
"""
Set atomic multipole type.
Args:
a_type (str): atomic multipole type.
"""
self.group["atomic_type"] = a_type
# ==================================================
[docs]
def set_atomic_basis_type(self, basis_type):
"""
Set atomic multipole basis type.
Args:
basis_type (str): basis type.
"""
if basis_type == self.group["atomic_basis_type"]:
return
self.group["atomic_basis_type"] = basis_type
self.set_basis_item()
self.group_combo_atomic_bra_basis.setCurrentIndex(0)
self.group_combo_atomic_ket_basis.setCurrentIndex(0)
# ==================================================
[docs]
def set_atomic_bra_ket(self):
"""
Set bra and ket basis of atomic multipole.
"""
self.group["atomic_bra"] = self.group_combo_atomic_bra_basis.currentText()
self.group["atomic_ket"] = self.group_combo_atomic_ket_basis.currentText()
# ==================================================
[docs]
def set_response_type(self, r_type):
"""
Set type of response tensor.
Args:
r_type (str): type of response tensor.
"""
self.group["response_type"] = r_type
# ==================================================
[docs]
def set_response_rank(self, rank):
"""
Set rank of response tensor.
Args:
rank (str): rank of response tensor.
"""
self.group["response_rank"] = int(rank)
# ==================================================
[docs]
def set_obj_vector_type(self, v_type):
"""
Set vector type in object panel.
Args:
v_type (str): vector type.
"""
self.obj["vector_type"] = v_type
# ==================================================
[docs]
def set_obj_orbital_type(self, o_type):
"""
Set orbital type in object panel.
Args:
o_type (str): orbital type.
"""
self.obj["orbital_type"] = o_type
# ==================================================
[docs]
def set_obj_harmonics_type(self):
"""
Set harmonics type in object panel.
"""
h_type = self.object_combo_harmonics_type.currentText()
self.obj["harmonics_type"] = h_type
self.obj["harmonics_irrep"] = 0
self.set_harmonics_item()
self.object_combo_harmonics_irrep.setCurrentIndex(0)
self.set_obj_harmonics()
# ==================================================
[docs]
def set_obj_harmonics_rank(self):
"""
Set harmonics rank in object panel.
"""
rank = int(self.object_combo_harmonics_rank.currentText())
self.obj["harmonics_rank"] = rank
self.obj["harmonics_irrep"] = 0
self.set_harmonics_item()
self.object_combo_harmonics_irrep.setCurrentIndex(0)
self.set_obj_harmonics()
# ==================================================
[docs]
def set_obj_harmonics(self):
"""
Set harmonics in object panel.
"""
irrep = self.object_combo_harmonics_irrep.currentIndex()
check = self.object_check_harmonics_latex.is_checked()
self.obj["harmonics_irrep"] = irrep
self.obj["harmonics_latex"] = check
ex = self.plugin.get_harmonics()
self.object_edit_harmonics_ex.setText(ex)
# ==================================================
[docs]
def set_obj_wyckoff(self):
"""
Set Wyckoff position in object panel.
"""
wyckoff = self.object_edit_wyckoff.text()
self.obj["wyckoff"] = wyckoff
# find WP and write.
wp, sym = self.plugin.find_wyckoff()
self.object_edit_wyckoff_position.setText(wp)
self.object_edit_wyckoff_symmetry.setText(sym)
# ==================================================
[docs]
def show_symmetry_operation(self):
"""
Show symmetry operation panel.
"""
self._symmetry_operation_dialog = show_symmetry_operation(self.plugin._group, self)
# ==================================================
[docs]
def show_character_table(self):
"""
Show character table panel.
"""
self._character_table_dialog = show_character_table(self.plugin._point_group, self)
# ==================================================
[docs]
def show_wyckoff(self):
"""
Show Wyckoff position panel.
"""
self._wyckoff_dialog = show_wyckoff(self.plugin._group, self)
# ==================================================
[docs]
def show_product_table(self):
"""
Show product table panel.
"""
self._product_table_dialog = show_product_table(self.plugin._point_group, self)
# ==================================================
[docs]
def show_harmonics(self):
"""
Show harmonics panel.
"""
head = self.group_combo_harmonics_type.currentText()
rank = int(self.group_combo_harmonics_rank.currentText())
self._harmonics_dialog = show_harmonics(self.plugin._point_group, rank, head, self)
self.plugin.add_harmonics_set(head, rank)
# ==================================================
[docs]
def show_harmonics_decomp(self):
"""
Show harmonics decomposition panel.
"""
head = self.group_combo_harmonics_type.currentText()
rank = int(self.group_combo_harmonics_rank.currentText())
to_pg = self.group_combo_harmonics_decomp.currentText()
self._harmonics_decomp_dialog = show_harmonics_decomp(self.plugin._point_group, rank, head, to_pg, self)
# ==================================================
[docs]
def show_virtual_cluster(self):
"""
Show virtual cluster panel.
"""
wp = self.group_combo_vc_wyckoff.currentText()
bond = self.group_edit_vc_neighbor.text()
self._virtual_cluster_dialog = show_virtual_cluster(self.plugin._point_group, wp, self)
self.plugin.add_virtual_cluster(wp, bond)
# ==================================================
[docs]
def show_atomic(self):
"""
Show atomic multipole panel.
"""
head = self.group_combo_atomic_type.currentText()
btype = self.group_combo_atomic_basis_type.currentText()
bra = self.group_combo_atomic_bra_basis.currentText()
ket = self.group_combo_atomic_ket_basis.currentText()
spinful = btype == "jm"
bra = parse_orb_list(bra, spinful, self.plugin._point_group.symmetry_operation.crystal)
ket = parse_orb_list(ket, spinful, self.plugin._point_group.symmetry_operation.crystal)
am = self.plugin._point_group.atomic_samb(bra, ket, spinful)
if head != "":
am = {tag: m for tag, m in am.items() if tag.head == head}
self._atomic_dialog = show_atomic_multipole(self.plugin._point_group, bra, ket, am, self)
# ==================================================
[docs]
def show_response(self):
"""
Show response tensor panel.
"""
rank = int(self.group_combo_response_rank.currentText())
r_type = self.group_combo_response_type.currentText()
self._response_dialog = show_response(self.plugin._point_group, rank, r_type, self)
# ==================================================
[docs]
def obj_add_site(self, scale=1.0, color=None):
"""
Add representative site in object dict.
Args:
scale (float, optional): size scale.
color (str, optional): color.
"""
site = self.object_edit_site.text()
r_site = self.plugin.add_equivalent_site(site, scale, color)
if r_site is not None:
self.obj["site"] = r_site
# ==================================================
[docs]
def obj_add_bond(self, scale=1.0, color=None, color2=None):
"""
Add representative bond in object dict.
Args:
scale (float, optional): width scale.
color (str, optional): color.
color2 (str, optional): color2.
"""
bond = self.object_edit_bond.text()
r_bond = self.plugin.add_equivalent_bond(bond, scale, color, color2)
if r_bond is not None:
self.obj["bond"] = r_bond
# ==================================================
[docs]
def obj_add_vector(self, scale=1.0):
"""
Add equivalent vectors in object dict.
Args:
scale (float, optional): length scale.
"""
v_type = self.object_combo_vector_type.currentText()
pos = self.object_edit_vector.text()
pos = self.plugin.add_vector_equivalent_site(v_type, pos, scale)
if pos is not None:
self.obj["vector"] = pos
# ==================================================
[docs]
def obj_add_orbital(self, scale=1.0):
"""
Add equivalent orbitals in object dict.
Args:
scale (float, optional): size scale.
"""
o_type = self.object_combo_orbital_type.currentText()
pos = self.object_edit_orbital.text()
pos = self.plugin.add_orbital_equivalent_site(o_type, pos, scale)
if pos is not None:
self.obj["orbital"] = pos
# ==================================================
[docs]
def obj_add_harmonics(self, scale=1.0):
"""
Add equivalent poing-group harmonics in object dict.
Args:
scale (float, optional): size scale.
"""
o_type = self.object_combo_harmonics_type.currentText()
orbital = self.plugin.get_harmonics()
txt = self.object_edit_harmonics.text()
pos = orbital + "#" + txt
pos = self.plugin.add_orbital_equivalent_site(o_type, pos, scale)
if pos is not None:
self.obj["harmonics"] = pos
# ==================================================
[docs]
def basis_gen_site(self):
"""
Generate site cluster SAMB.
"""
pos = self.basis_edit_site.text()
pos = self.plugin.gen_site_samb(pos)
self.basis["site"] = pos
return self.basis_set_site_select()
# ==================================================
[docs]
def basis_set_site_select(self):
"""
Set site cluster SAMB selection list.
"""
z_samb = self.plus["site_z_samb"]
if len(z_samb) == 0:
return
select = z_samb["Q"]
lst = [f"{i[0][0]}{no+1:02d}: {i[0]}" for no, i in enumerate(select)]
self.basis_combo_site_samb.set_item(lst)
self.basis_combo_site_samb.setCurrentIndex(0)
return lst
# ==================================================
[docs]
def basis_add_site(self, scale=None):
"""
Add site cluster SAMB.
Args:
scale (float, optional): size scale.
"""
z_samb = self.plus["site_z_samb"]
if len(z_samb) == 0:
return
samb = self.basis_combo_site_samb.currentIndex()
samb_str = self.basis_combo_site_samb.currentText()
cluster = self.plus["site_cluster"]
r_site = self.basis_edit_site.text()
v = NSArray.vector3d()
cluster_obj = create_samb_object(
z_samb,
cluster,
self.plus["site_c_samb"],
"Q",
samb,
self.plugin._point_group,
v,
False,
)
label = samb_str[:3] + " \u21d0 " + remove_space(r_site)
self.plugin.add_site_samb(cluster, cluster_obj, label, scale)
# ==================================================
[docs]
def basis_gen_bond(self):
"""
Generate bond cluster SAMB.
"""
pos = self.basis_edit_bond.text()
pos = self.plugin.gen_bond_samb(pos)
self.basis["bond"] = pos
return self.basis_set_bond_select()
# ==================================================
[docs]
def basis_set_bond_select(self):
"""
Set bond cluster SAMB selection list.
"""
z_samb = self.plus["bond_z_samb"]
if len(z_samb) == 0:
return
select = z_samb["Q"] + z_samb["T"]
qn = len(z_samb["Q"])
lst = [f"Q{no+1:02d}: {i[0]}" if i[0][0] == "Q" else f"T{no+1-qn:02d}: {i[0]}" for no, i in enumerate(select)]
self.basis_combo_bond_samb.set_item(lst)
self.basis_combo_bond_samb.setCurrentIndex(0)
return lst
# ==================================================
[docs]
def basis_add_bond(self, scale=None):
"""
Add bond cluster SAMB.
Args:
scale (float, optional): width scale.
"""
z_samb = self.plus["bond_z_samb"]
if len(z_samb) == 0:
return
samb = self.basis_combo_bond_samb.currentIndex()
samb_str = self.basis_combo_bond_samb.currentText()
cluster = self.plus["bond_cluster"]
r_bond = self.basis_edit_bond.text()
z_type = self.basis_combo_bond_samb.currentText()[0]
if z_type == "T":
samb -= len(z_samb["Q"])
t_odd = z_type != "Q"
v = NSArray.vector3d()
cluster_obj = create_samb_object(
z_samb,
cluster,
self.plus["bond_c_samb"],
z_type,
samb,
self.plugin._point_group,
v,
t_odd,
)
label = samb_str[:3] + " \u21d0 " + remove_space(r_bond)
self.plugin.add_bond_samb(cluster, cluster_obj, label, z_type, scale)
# ==================================================
[docs]
def basis_gen_vector(self):
"""
Generate vector cluster SAMB.
"""
pos = self.basis_edit_vector.text()
v_type = self.basis_combo_vector_type.currentText()
pos = self.plugin.gen_vector_samb(pos, v_type)
self.basis["vector"] = pos
self.basis_set_vector_select()
# ==================================================
[docs]
def basis_set_vector_select(self):
"""
Set vector cluster SAMB selection list.
"""
z_type = self.basis_combo_vector_samb_type.currentText()
self.basis["vector_samb_type"] = z_type
z_samb = self.plus["vector_z_samb"]
if len(z_samb) == 0:
return
select = z_samb[z_type]
lst = [f"{i[0][0]}{no+1:02d}: {i[0]}" for no, i in enumerate(select)]
self.basis_combo_vector_samb.set_item(lst)
self.basis_combo_vector_samb.setCurrentIndex(0)
# ==================================================
[docs]
def basis_add_vector(self):
"""
Add vector cluster SAMB.
"""
z_samb = self.plus["vector_z_samb"]
if len(z_samb) == 0:
return
z_type = self.basis_combo_vector_samb_type.currentText()
v_type = self.basis_combo_vector_type.currentText()
samb = self.basis_combo_vector_samb.currentIndex()
samb_str = self.basis_combo_vector_samb.currentText()
r_site_bond = self.basis_edit_vector.text()
cluster = self.plus["vector_cluster"]
t_odd = v_type.replace("M", "T").replace("G", "Q") != z_type.replace("M", "T").replace("G", "Q")
v = NSArray.vector3d()
cluster_obj = create_samb_object(
z_samb,
cluster,
self.plus["vector_c_samb"],
z_type,
samb,
self.plugin._point_group,
v,
t_odd,
)
label = samb_str[:3] + " \u21d0 " + v_type + ", " + remove_space(r_site_bond)
self.plugin.add_vector_samb(cluster, cluster_obj, label, v_type, v)
# ==================================================
[docs]
def basis_add_vector_lc(self, scale=1.0):
"""
Add linear combination of vector cluster SAMB.
Args:
scale (float, optional): length scale.
"""
z_samb = self.plus["vector_z_samb"]
if len(z_samb) == 0:
return
z_type = self.basis_combo_vector_samb_type.currentText()
r_site_bond = self.basis_edit_vector.text()
lc = self.basis_edit_vector_lc.text()
cluster = self.plus["vector_cluster"]
form, ex_var, t_odd = check_linear_combination(z_samb, lc, z_type)
if form is None:
self.basis["vector_lc"] = ""
return
self.basis["vector_lc"] = lc
v = NSArray.vector3d()
lc_basis = {
i: sp.Matrix(
create_samb_object(
z_samb,
cluster,
self.plus["vector_c_samb"],
i[0].upper(),
int(i[1:]) - 1,
self.plugin._point_group,
v,
t_odd,
).tolist()
)
for i in ex_var
}
cluster_obj = NSArray(str(NSArray(form).subs(lc_basis).tolist().T.tolist()[0]))
label = remove_space(lc) + " \u21d0 " + z_type + ", " + remove_space(r_site_bond)
self.plugin.add_vector_samb(cluster, cluster_obj, label, z_type, v, scale)
# ==================================================
[docs]
def basis_gen_vector_modulation(self):
"""
Generate vector modulation.
"""
z_samb = self.plus["vector_z_samb"]
if len(z_samb) == 0:
return
if self.basis_combo_vector_modulation_type.currentText() == "Q,G":
basis = [f"Q{i+1:02d}" for i in range(len(z_samb["Q"]))] + [f"G{i+1:02d}" for i in range(len(z_samb["G"]))]
else:
basis = [f"T{i+1:02d}" for i in range(len(z_samb["T"]))] + [f"M{i+1:02d}" for i in range(len(z_samb["M"]))]
if len(basis) < 1:
return
head = self.basis_combo_vector_type.currentText()
modulation = self.basis_edit_vector_modulation.text()
self._vector_modulation_dialog = ModulationDialog(self.plugin._pvw, basis, modulation, head, False, self)
# ==================================================
[docs]
def basis_gen_orbital(self):
"""
Generate orbital cluster SAMB.
"""
pos = self.basis_edit_orbital.text()
o_type = self.basis_combo_orbital_type.currentText()
rank = self.basis_combo_orbital_rank.currentText()
pos = self.plugin.gen_orbital_samb(pos, o_type, rank)
self.basis["orbital"] = pos
self.basis_set_orbital_select()
# ==================================================
[docs]
def basis_set_orbital_select(self):
"""
Set orbital cluster SAMB selection list.
"""
z_type = self.basis_combo_orbital_samb_type.currentText()
self.basis["orbital_samb_type"] = z_type
z_samb = self.plus["orbital_z_samb"]
if len(z_samb) == 0:
return
select = z_samb[z_type]
lst = [f"{i[0][0]}{no+1:02d}: {i[0]}" for no, i in enumerate(select)]
self.basis_combo_orbital_samb.set_item(lst)
self.basis_combo_orbital_samb.setCurrentIndex(0)
# ==================================================
[docs]
def basis_add_orbital(self):
"""
Add orbital cluster SAMB.
"""
z_samb = self.plus["orbital_z_samb"]
if len(z_samb) == 0:
return
z_type = self.basis_combo_orbital_samb_type.currentText()
o_type = self.basis_combo_orbital_type.currentText()
rank = self.basis_combo_orbital_rank.currentText()
samb = self.basis_combo_orbital_samb.currentIndex()
samb_str = self.basis_combo_orbital_samb.currentText()
r_site_bond = self.basis_edit_orbital.text()
cluster = self.plus["orbital_cluster"]
t_odd = o_type.replace("M", "T").replace("G", "Q") != z_type.replace("M", "T").replace("G", "Q")
v = NSArray.vector3d()
cluster_obj = create_samb_object(
z_samb,
cluster,
self.plus["orbital_c_samb"],
z_type,
samb,
self.plugin._point_group,
v,
t_odd,
)
label = samb_str[:3] + " \u21d0 " + o_type + rank + ", " + remove_space(r_site_bond)
self.plugin.add_orbital_samb(cluster, cluster_obj, label, o_type)
# ==================================================
[docs]
def basis_add_orbital_lc(self, scale=1.0):
"""
Add linear combination of orbital cluster SAMB.
Args:
scale (float, optional): size scale.
"""
z_samb = self.plus["orbital_z_samb"]
if len(z_samb) == 0:
return
z_type = self.basis_combo_orbital_samb_type.currentText()
rank = self.basis_combo_orbital_rank.currentText()
lc = self.basis_edit_orbital_lc.text()
r_site_bond = self.basis_edit_orbital.text()
cluster = self.plus["orbital_cluster"]
form, ex_var, t_odd = check_linear_combination(z_samb, lc, z_type)
if form is None:
self.basis["orbital_lc"] = ""
return
self.basis["orbital_lc"] = lc
v = NSArray.vector3d()
lc_basis = {
i: sp.Matrix(
create_samb_object(
z_samb,
cluster,
self.plus["orbital_c_samb"],
i[0].upper(),
int(i[1:]) - 1,
self.plugin._point_group,
v,
t_odd,
).tolist()
)
for i in ex_var
}
cluster_obj = NSArray(str(NSArray(form).subs(lc_basis).tolist().T.tolist()[0]))
label = remove_space(lc) + " \u21d0 " + z_type + rank + ", " + remove_space(r_site_bond)
self.plugin.add_orbital_samb(cluster, cluster_obj, label, z_type, scale)
# ==================================================
[docs]
def basis_gen_orbital_modulation(self):
"""
Generate orbital modulation.
"""
z_samb = self.plus["orbital_z_samb"]
if len(z_samb) == 0:
return
if self.basis_combo_orbital_modulation_type.currentText() == "Q,G":
basis = [f"Q{i+1:02d}" for i in range(len(z_samb["Q"]))] + [f"G{i+1:02d}" for i in range(len(z_samb["G"]))]
else:
basis = [f"T{i+1:02d}" for i in range(len(z_samb["T"]))] + [f"M{i+1:02d}" for i in range(len(z_samb["M"]))]
if len(basis) < 1:
return
head = self.basis_combo_orbital_type.currentText()
modulation = self.basis_edit_orbital_modulation.text()
self._orbital_modulation_dialog = ModulationDialog(self.plugin._pvw, basis, modulation, head, True, self)
# ==================================================
[docs]
def basis_add_hopping(self, scale=1.0):
"""
Add hopping SAMB.
Args:
scale (float, optional): length scale.
"""
pos = self.basis_edit_hopping.text()
pos = self.plugin.gen_hopping_samb(pos)
self.basis["hopping"] = pos
if pos != "":
bond = self.plugin.create_hopping_direction(pos)
label = "T \u21d0 " + remove_space(str(pos))
self.plugin.add_hopping_samb(bond, label, scale)
# ==================================================
[docs]
def close(self):
"""
Close dialogs.
"""
if self._symmetry_operation_dialog is not None:
self._symmetry_operation_dialog.close()
if self._character_table_dialog is not None:
self._character_table_dialog.close()
if self._wyckoff_dialog is not None:
self._wyckoff_dialog.close()
if self._product_table_dialog is not None:
self._product_table_dialog.close()
if self._harmonics_dialog is not None:
self._harmonics_dialog.close()
if self._harmonics_decomp_dialog is not None:
self._harmonics_decomp_dialog.close()
if self._virtual_cluster_dialog is not None:
self._virtual_cluster_dialog.close()
if self._atomic_dialog is not None:
self._atomic_dialog.close()
if self._response_dialog is not None:
self._response_dialog.close()
if self._vector_modulation_dialog is not None:
self._vector_modulation_dialog.close()
if self._orbital_modulation_dialog is not None:
self._orbital_modulation_dialog.close()
super().close()
