io.py 文件源码

def get_string(self):
        """
        Returns:
            String representation of YAML type
        """
        d = Counter(self.atoms_name_list)
        ordered_atoms = OrderedDict(sorted(d.items(),
                                           key=lambda x: Specie(x[0]).Z))
        if 'G' in ordered_atoms:
            del ordered_atoms['G']

        comment = ''.join(['{}{}'.format(k, v)
                           for k, v in ordered_atoms.items()])

        output = {'comment':    comment,
                  'lattice':    self.lattice.tolist(),
                  'positions':  self.positions.tolist(),
                  'numbers':    self.numbers.tolist(),
                  'zoom':       self.zoom}

        return yaml.dump(output)