def __str__(self):
        """
        String representation of Header.
        """
        to_s = lambda x: "%0.6f" % x
        output = ["* This FEFF.inp file generated by pymatgen",
                  ''.join(["TITLE comment: ", self.comment]),
                  ''.join(["TITLE Source:  ", self.source]),
                  "TITLE Structure Summary:  {}"
                      .format(self.struct.composition.formula),
                  "TITLE Reduced formula:  {}"
                      .format(self.struct.composition.reduced_formula),
                  "TITLE space group: ({}), space number:  ({})"
                      .format(self.space_group, self.space_number),
                  "TITLE abc:{}".format(" ".join(
                      [to_s(i).rjust(10) for i in self.struct.lattice.abc])),
                  "TITLE angles:{}".format(" ".join(
                      [to_s(i).rjust(10) for i in self.struct.lattice.angles])),
                  "TITLE sites: {}".format(self.struct.num_sites)]
        for i, site in enumerate(self.struct):
            output.append(" ".join(["*", str(i + 1), site.species_string,
                                    " ".join([to_s(j).rjust(12)
                                              for j in site.frac_coords])]))
        return "\n".join(output)
def __str__ ( self ) : to_s = lambda x : "%0.6f" % x output = [ "* This FEFF.inp file generated by pymatgen" , '' . join ( [ "TITLE comment: " , self . comment ] ) , '' . join ( [ "TITLE Source:  " , self . source ] ) , "TITLE Structure Summary:  {}" . format ( self . struct . composition . formula ) , "TITLE Reduced formula:  {}" . format ( self . struct . composition . reduced_formula ) , "TITLE space group: ({}), space number:  ({})" . format ( self . space_group , self . space_number ) , "TITLE abc:{}" . format ( " " . join ( [ to_s ( i ) . rjust ( 10 ) for i in self . struct . lattice . abc ] ) ) , "TITLE angles:{}" . format ( " " . join ( [ to_s ( i ) . rjust ( 10 ) for i in self . struct . lattice . angles ] ) ) , "TITLE sites: {}" . format ( self . struct . num_sites ) ] for i , site in enumerate ( self . struct ) : output . append ( " " . join ( [ "*" , str ( i + 1 ) , site . species_string , " " . join ( [ to_s ( j ) . rjust ( 12 ) for j in site . frac_coords ] ) ] ) ) return "\n" . join ( output )
String representation of Header.