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Correct a bug in the correction of profile names
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gbouvignies committed Apr 18, 2023
1 parent fcac4db commit 9ed2ced
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions chemex/parameters/spin_system.py
Original file line number Diff line number Diff line change
Expand Up @@ -121,15 +121,15 @@ class Group:
def __init__(self, name: str) -> None:
self.symbol, self.number, self.suffix = self.parse_group(name.strip().upper())
self.symbol = AAA_TO_A.get(self.symbol, self.symbol)
self.name = self.get_name()
self.search_keys: set = {self} if self else set()

def parse_group(self, name: str) -> tuple[str, int, str]:
if found := search("[0-9]+", name.strip().upper()):
return name[: found.start()], int(found.group()), name[found.end() :]
return name, self.NO_NUMBER, ""

def get_name(self) -> str:
@property
def name(self) -> str:
number = "" if self.number == self.NO_NUMBER else self.number
return f"{self.symbol}{number}{self.suffix}"

Expand Down Expand Up @@ -165,7 +165,6 @@ def __init__(self, name: str, group_for_completion: Group | None = None) -> None
self.group, self.atom = self.split_group_atom(name.strip().upper())
if not self.group and group_for_completion:
self.group = group_for_completion
self.name = self.get_name()
self.search_keys = self.group.search_keys | self.atom.search_keys

@staticmethod
Expand All @@ -182,7 +181,8 @@ def split_group_atom(name: str) -> tuple[Group, Atom]:
atom_index = first_digit + found_atom.start()
return Group(name[:atom_index]), Atom(name[atom_index:])

def get_name(self) -> str:
@property
def name(self) -> str:
return f"{self.group}{self.atom}"

def match(self, other: Spin):
Expand Down

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