def parser(self, ):
s = System()
s.name = self.name
s.methods = self.__parse_keyword()
s.spin = self.spin
s.charge = self.charge
for i in self.redundant:
s.redundant.append(i.strip().split())
for i in self.atoms:
a = Atom()
a.name = ELEMENT[int(i[1])]
a.x[0] = float(i[3])
a.x[1] = float(i[4])
a.x[2] = float(i[5])
s.atoms.append(a)
return s
def parser(self,):
s = System()
s.name = self.name
s.methods = self.__parse_keyword()
s.spin = self.spin
s.charge = self.charge
for i in self.redundant:
s.redundant.append(i.strip().split())
for i in self.atoms:
a = Atom()
a.name = ELEMENT[int(i[1])]
a.x[0] = float(i[3])
a.x[1] = float(i[4])
a.x[2] = float(i[5])
s.atoms.append(a)
return s
def parser(self, ):
s = System()
s.options = self.options
s.methods = self.methods
for i in self.redundant:
s.redundant.append(i.strip().split())
s.connect = self.connect
s.spin = self.spin
s.charge = self.charge
s.name = self.title.strip()
for i in self.atoms:
a = Atom()
a.name = i[0]
a.x[0] = float(i[1])
a.x[1] = float(i[2])
a.x[2] = float(i[3])
s.atoms.append(a)
return s
def parser(self,):
s = System()
s.options = self.options
s.methods = self.methods
for i in self.redundant:
s.redundant.append(i.strip().split())
s.connect = self.connect
s.spin = self.spin
s.charge = self.charge
s.name = self.title.strip()
for i in self.atoms:
a = Atom()
a.name = i[0]
a.x[0] = float(i[1])
a.x[1] = float(i[2])
a.x[2] = float(i[3])
s.atoms.append(a)
return s
