Chimie Théorique » QMX

import numpy as np

from ase.atoms import Atoms

class VNL:

    def __setstate__(self, data):

        self.data = data

def ac(shape, typecode, data, endian):

    x = np.fromstring(data, typecode)

    try:

        x.shape = shape

    except ValueError:

        x = x[::2].copy()

        x.shape = shape

    if np.LittleEndian != endian: 

        return x.byteswap() 

    else: 

        return x 

class VNLUnpickler(pickle.Unpickler):

    def find_class(self, module, name):

        if module == 'VNLATKStorage.Core.Sample':

            return VNL

        if name == 'array_constructor':

            return ac

        return pickle.Unpickler.find_class(self, module, name)

def read_vnl(filename):

    from cStringIO import StringIO

    vnl = VNLUnpickler(StringIO(ZipFile(filename).read('0_object'))).load()

    conf = vnl.data['__properties__']['Atomic Configuration'].data

    numbers = conf['_dataarray_']

    positions = conf['_positions_'].data['_dataarray_']

    return Atoms(numbers=numbers, positions=positions)