Пример #1
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    def _Zmat_to_atoms_list(self):
        Zmat_text = self._read_zmat(self.bytedict['Z-mat'][0][0])

        atoms_list = []
        for line in Zmat_text:
            atoms_list.append(iolines.zmat2atom(line))
        return atoms_list
Пример #2
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    def _Zmat_to_atoms_list(self):
        Zmat_text = self._read_zmat(self.bytedict['Z-mat'][0][0])

        atoms_list = []
        for line in Zmat_text:
            atoms_list.append(iolines.zmat2atom(line))
        return atoms_list
Пример #3
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 def _read_structure(self):
     """ Return a list of atoms"""
     #for line in self.lines[self.blank_lines[1]+2:self.blank_lines[2]]:
     #    atoms_list.append(iolines.zmat2atom(line))
     self.atoms_list = []  #ob.OBMol()
     for line in self.lines[self.blank_lines[1] + 2:self.blank_lines[2]]:
         self.atoms_list.append(iolines.zmat2atom(line))
Пример #4
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 def _read_structure(self):
     """ Return a list of atoms"""
     #for line in self.lines[self.blank_lines[1]+2:self.blank_lines[2]]:
     #    atoms_list.append(iolines.zmat2atom(line))
     self.atoms_list = [] #ob.OBMol()
     for line in self.lines[self.blank_lines[1]+2:self.blank_lines[2]]:
         self.atoms_list.append(iolines.zmat2atom(line))