"""
TagGroup manages tag of group.
"""
from dataclasses import dataclass
from multipie.tag.tag import Tag
from multipie.tag.tag_list import TagList
from multipie.data.data_tag_space_group import _data_tag_space_group, _data_tag_space_group_crystal
from multipie.data.data_tag_point_group import (
_data_tag_point_group,
_data_tag_point_group_complex,
_data_tag_point_group_real,
_data_tag_point_group_crystal,
_data_tag_point_group_cubic_series,
_data_tag_point_group_hexagonal_series,
)
from multipie.const import __def_dict__
# ==================================================
[docs]
@dataclass(frozen=True, order=True)
class TagGroup(Tag):
"""
tag of group.
"""
no: int = 1 # group No.
SS: str = "C_1" # Schoenflies symbol in LaTeX.
IS: str = "C_1" # international symbol(short) in LaTeX.
crystal: str = "triclinic" # crystal system.
setting: str = "" # setting.
pg: str = "" # point-group tag for space group, or "" for point group.
subgroup: str = "cubic" # subgroup (cubic/hexagonal).
# ==================================================
@classmethod
def _from_str(cls, tag):
if tag.count("^") > 0:
no, SS, IS, setting, crystal, pg = _data_tag_space_group[tag]
else:
no, SS, IS, setting, crystal = _data_tag_point_group[tag]
pg = ""
subgroup = __def_dict__["subgroup"][crystal]
d = {"no": no, "SS": SS, "IS": IS, "setting": setting, "crystal": crystal, "pg": pg, "subgroup": subgroup}
return d
# ==================================================
def __str__(self):
return self.SS.replace("_", "").replace("{", "").replace("}", "")
# ==================================================
[docs]
def latex(self):
return self.SS
# ==================================================
[docs]
def info(self, latex=False):
"""
info. of point group.
Args:
latex (bool, optional): in LaTeX ?
Returns:
- int: No. of group.
- str: Schoenflies symbol.
- str: International (short) symbol.
- str: setting.
or
- str: info. string in LaTeX.
"""
if latex:
sp = r"\quad"
r = f"No. {self.no}{sp}${self.SS}${sp}${self.IS}$"
if self.setting:
r += f"{sp}({self.setting} setting)"
r += f"{sp}[ {self.crystal} ]"
return r
else:
return self.no, self.SS, self.IS, self.setting
# ==================================================
[docs]
def is_point_group(self):
"""
is point group ?
Returns:
bool: is point group ?
"""
return self.pg == ""
# ==================================================
[docs]
def is_hexagonal_subgroup(self):
"""
is hexagonal subgroup ?
Returns:
bool: is hexagonal subgroup ?
"""
return self.subgroup == "hexagonal"
# ==================================================
@property
def lattice(self):
"""
Bravais lattice, (A/B/C/P/I/F/R) or null for point group.
Returns:
str: lattice letter.
"""
if self.is_point_group():
return ""
else:
return self.IS[0]
# ==================================================
[docs]
@classmethod
def create(cls, crystal="", space_group=False):
"""
create group tags.
Args:
crystal (str, optional): crystal system, or "complex/real/cubic_series/hexagonal_series" for point group.
space_group (bool, optional): space group or point_group ?
Returns:
TagList: tags.
"""
if space_group:
if crystal in __def_dict__["crystal"]:
return TagList.from_str(TagGroup, _data_tag_space_group_crystal[crystal])
else:
return TagList.from_str(TagGroup, _data_tag_space_group.keys())
else:
if crystal in __def_dict__["crystal"]:
return TagList.from_str(TagGroup, _data_tag_point_group_crystal[crystal])
elif crystal == "complex":
return TagList.from_str(TagGroup, _data_tag_point_group_complex)
elif crystal == "real":
return TagList.from_str(TagGroup, _data_tag_point_group_real)
elif crystal == "cubic_series":
return TagList.from_str(TagGroup, _data_tag_point_group_cubic_series)
elif crystal == "hexagonal_series":
return TagList.from_str(TagGroup, _data_tag_point_group_hexagonal_series)
else:
return TagList.from_str(TagGroup, _data_tag_point_group.keys())
