Source code for ase.io.findsym

[docs]def write_findsym(fileobj, images): symbols = images[0].get_chemical_symbols() natoms = len(symbols) for atoms in images: formula = atoms.get_chemical_symbols() accuracy = 1.0e-4 # Write Comment fileobj.write(f'{formula}\n') fileobj.write('%f accuracy\n' % accuracy) fileobj.write('1 vectors in cartesian coordinates\n') # Write cartesian coordinates of vectors for x, y, z in atoms.cell: fileobj.write(f'{x:22.15f} {y:22.15f} {z:22.15f}\n') fileobj.write('1 no known centering\n') fileobj.write('1 0 0 \n') fileobj.write('0 1 0 \n') fileobj.write('0 0 1 \n') fileobj.write('%d\n' % natoms) numbers = atoms.get_atomic_numbers() for n in numbers: fileobj.write('%d ' % (n)) fileobj.write('\n') for x, y, z in atoms.get_positions(): fileobj.write(f'{x:22.15f} {y:22.15f} {z:22.15f}\n')