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implement __eq__, __str__, __repr__ and __hash__ for Python data classes when it's possible
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@ -15,6 +15,19 @@ class state:
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self.number = number
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self.number = number
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self.multiplicity = multiplicity
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self.multiplicity = multiplicity
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self.symmetry = symmetry
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self.symmetry = symmetry
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def __eq__(self, __o: object) -> bool:
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return type(__o) is state and __o.number == self.number and __o.multiplicity == self.multiplicity and __o.symmetry == self.symmetry
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def __str__(self) -> str:
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return f'{self.number} ^{self.multiplicity}{self.symmetry}'
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def __repr__(self) -> str:
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return f'{self.__class__.__name__}: {self.__str__()}'
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def __hash__(self) -> int:
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return hash((self.number, self.multiplicity, self.symmetry))
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@staticmethod
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@staticmethod
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def fromString(string):
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def fromString(string):
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m=re.match(r"^(?P<number>\d)\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",string)
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m=re.match(r"^(?P<number>\d)\s*\^(?P<multiplicity>\d)(?P<sym>\S*)",string)
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@ -52,9 +65,18 @@ class exSet(object):
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self.name=name
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self.name=name
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self.index=index
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self.index=index
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def __str__(self):
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def __eq__(self, __o: object) -> bool:
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return type(__o) is exSet and __o.name == self.name and __o.index == self.index
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def __str__(self) -> str:
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return f"{self.name},{self.index}"
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return f"{self.name},{self.index}"
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def __repr__(self) -> str:
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return f'{self.__class__.__name__}: {self.__str__()}'
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def __hash__(self) -> int:
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return hash((self.name, self.index))
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@staticmethod
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@staticmethod
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def fromString(string):
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def fromString(string):
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vals = string.split(",")
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vals = string.split(",")
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@ -143,6 +165,7 @@ class dataFileBase(object):
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else:
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else:
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raise ValueError()
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raise ValueError()
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return handler.readFromTable(table)
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return handler.readFromTable(table)
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def getMetadata(self):
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def getMetadata(self):
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dic=OrderedDict()
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dic=OrderedDict()
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dic["Molecule"]=self.molecule
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dic["Molecule"]=self.molecule
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@ -248,6 +271,18 @@ class method:
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self.name = name
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self.name = name
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self.basis=args[0] if len(args)>0 else None
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self.basis=args[0] if len(args)>0 else None
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def __eq__(self, __o: object) -> bool:
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return type(__o) is method and __o.name == self.name and __o.basis == self.basis
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def __str__(self) -> str:
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return self.name + f'/{self.basis}' if self.basis!=None else ''
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def __repr__(self) -> str:
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return f'{self.__class__.__name__}: {self.__str__()}'
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def __hash__(self) -> int:
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return hash((self.name, self.basis))
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@staticmethod
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@staticmethod
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def fromString(string):
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def fromString(string):
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vals = string.split(",")
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vals = string.split(",")
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@ -271,6 +306,18 @@ class code:
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self.name = name
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self.name = name
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self.version = version
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self.version = version
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def __eq__(self, __o: object) -> bool:
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return type(__o) is method and __o.name == self.name and __o.version == self.version
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def __str__(self) -> str:
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return self.name + f'/{self.version}' if self.version!=None else ''
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def __repr__(self) -> str:
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return f'{self.__class__.__name__}: {self.__str__()}'
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def __hash__(self) -> int:
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return hash((self.name, self.basis))
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@staticmethod
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@staticmethod
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def fromString(string):
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def fromString(string):
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vals = string.split(",")
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vals = string.split(",")
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