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import numpy as np
from ase.data import chemical_symbols
from ase.atoms import Atoms
iwm_symbols = {'1': 'C',
'2': 'Au',
'5': 'Ag'}
def read_iwm(fileobj, index=-1):
if isinstance(fileobj, str):
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]
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