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# Source code for ase.io.iwm

    import numpy as np

    from ase.data import chemical_symbols
    from ase.atoms import Atoms
    from ase.utils import basestring

    iwm_symbols = {'1': 'C',
                   '2': 'Au',
                   '5': 'Ag'}

    def read_iwm(fileobj, index=-1):
        if isinstance(fileobj, basestring):
            fileobj = open(fileobj)

        lines = fileobj.readlines()
        L1 = lines[1].split()
        if len(L1) == 1:
            del lines[:3]
            natoms = int(L1[0])
        else:
            natoms = len(lines)
        images = []

        positions = []
        symbols = []
        for line in lines[:natoms]:
            symbol, mass, x, y, z = line.split()[:5]
            if symbol in iwm_symbols:
                symbols.append(iwm_symbols[symbol])
            else:
                symbols.append(chemical_symbols[int(symbol)])
            positions.append([float(x), float(y), float(z)])

        del(lines[natoms:3 * natoms + 3])

        cell = []
        for line in lines[natoms:natoms + 3]:
            x, y, z = line.split()[:3]
            cell.append(np.array([float(x), float(y), float(z)]))

        images.append(Atoms(symbols=symbols, positions=positions, cell=cell))

        return images[index]

Documentation v: 3.19.0

Versions
  3.20.0b1 (development)
  3.19.0 (latest stable)