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from __future__ import print_function
"""Simple and efficient pythonic file-format.
Stores ndarrays as binary data and Python's built-in datatypes (int, float,
bool, str, dict, list) as json.
File layout when there is only a single item::
0: "AFFormat" (magic prefix, ascii)
8: " " (tag, ascii)
24: version (int64)
32: nitems (int64)
40: 48 (position of offsets, int64)
48: p0 (offset to json data, int64)
56: array1, array2, ... (8-byte aligned ndarrays)
p0: n (length of json data, int64)
p0+8: json data
p0+8+n: EOF
Writing:
>>> from ase.io.aff import affopen
>>> w = affopen('x.aff', 'w')
>>> w.write(a=np.ones(7), b=42, c='abc')
>>> w.write(d=3.14)
>>> w.close()
Reading:
>>> r = affopen('x.aff')
>>> print(r.c)
'abc'
To see what's inside 'x.aff' do this::
$ alias aff="python -m ase.io.aff"
$ aff x.aff
x.aff (tag: "", 1 item)
item #0:
{
a: <ndarray shape=(7,) dtype=float64>,
b: 42,
c: abc,
d: 3.14}
Versions:
1) Initial version.
2) Added support for big endian machines. Json data may now have
_little_endian=False item.
"""
import optparse
import os
import numpy as np
from ase.io.jsonio import encode, decode
from ase.utils import plural, basestring
VERSION = 2
N1 = 42 # block size - max number of items: 1, N1, N1*N1, N1*N1*N1, ...
def affopen(filename, mode='r', index=None, tag=''):
"""Open aff-file."""
if mode == 'r':
return Reader(filename, index or 0)
if mode not in 'wa':
2 / 0
assert index is None
return Writer(filename, mode, tag)
def align(fd):
"""Advance file descriptor to 8 byte alignment and return position."""
pos = fd.tell()
r = pos % 8
if r == 0:
return pos
fd.write(b'#' * (8 - r))
return pos + 8 - r
def writeint(fd, n, pos=None):
"""Write 64 bit integer n at pos or current position."""
if pos is not None:
fd.seek(pos)
a = np.array(n, np.int64)
if not np.little_endian:
a.byteswap(True)
a.tofile(fd)
def readints(fd, n):
a = np.fromfile(fd, np.int64, n)
if not np.little_endian:
a.byteswap(True)
return a
class Writer:
def __init__(self, fd, mode='w', tag='', data=None):
"""Create writer object.
fd: str
Filename.
mode: str
Mode. Must be 'w' for writing to a new file (overwriting an
existing one) and 'a' for appending to an existing file.
tag: str
Magic ID string.
"""
assert mode in 'aw'
# Header to be written later:
self.header = b''
if data is None:
if np.little_endian:
data = {}
else:
data = {'_little_endian': False}
if mode == 'w' or not os.path.isfile(fd):
self.nitems = 0
self.pos0 = 48
self.offsets = np.array([-1], np.int64)
fd = open(fd, 'wb')
# File format identifier and other stuff:
a = np.array([VERSION, self.nitems, self.pos0], np.int64)
if not np.little_endian:
a.byteswap(True)
self.header = ('AFFormat{0:16}'.format(tag).encode('ascii') +
a.tostring() +
self.offsets.tostring())
else:
fd = open(fd, 'r+b')
version, self.nitems, self.pos0, offsets = read_header(fd)[1:]
assert version == VERSION
n = 1
while self.nitems > n:
n *= N1
padding = np.zeros(n - self.nitems, np.int64)
self.offsets = np.concatenate((offsets, padding))
fd.seek(0, 2)
self.fd = fd
self.data = data
# date for array being filled:
self.nmissing = 0 # number of missing numbers
self.shape = None
self.dtype = None
def add_array(self, name, shape, dtype=float):
"""Add ndarray object."""
self._write_header()
if isinstance(shape, int):
shape = (shape,)
shape = tuple(int(s) for s in shape) # Convert np.int64 to int
i = align(self.fd)
self.data[name + '.'] = {
'ndarray': (shape, np.dtype(dtype).name, i)}
assert self.nmissing == 0, 'last array not done'
self.dtype = dtype
self.shape = shape
self.nmissing = np.prod(shape)
def _write_header(self):
# We want to delay writing until there is any real data written.
# Some people rely on zero file size.
if self.header:
self.fd.write(self.header)
self.header = b''
def fill(self, a):
assert a.dtype == self.dtype
assert a.shape[1:] == self.shape[len(self.shape) - a.ndim + 1:]
self.nmissing -= a.size
assert self.nmissing >= 0
a.tofile(self.fd)
def sync(self):
"""Write data dictionary.
Write bool, int, float, complex and str data, shapes and
dtypes for ndarrays."""
self._write_header()
assert self.nmissing == 0
i = self.fd.tell()
s = encode(self.data).encode()
writeint(self.fd, len(s))
self.fd.write(s)
n = len(self.offsets)
if self.nitems >= n:
offsets = np.zeros(n * N1, np.int64)
offsets[:n] = self.offsets
self.pos0 = align(self.fd)
if np.little_endian:
offsets.tofile(self.fd)
else:
offsets.byteswap().tofile(self.fd)
writeint(self.fd, self.pos0, 40)
self.offsets = offsets
self.offsets[self.nitems] = i
writeint(self.fd, i, self.pos0 + self.nitems * 8)
self.nitems += 1
writeint(self.fd, self.nitems, 32)
self.fd.flush()
self.fd.seek(0, 2) # end of file
if np.little_endian:
self.data = {}
else:
self.data = {'_little_endian': False}
def write(self, *args, **kwargs):
"""Write data.
Examples::
writer.write('n', 7)
writer.write(n=7)
writer.write(n=7, s='abc', a=np.zeros(3), density=density)
"""
if args:
name, value = args
kwargs[name] = value
self._write_header()
for name, value in kwargs.items():
if isinstance(value, (bool, int, float, complex,
dict, list, tuple, basestring,
type(None))):
self.data[name] = value
elif isinstance(value, np.ndarray):
self.add_array(name, value.shape, value.dtype)
self.fill(value)
else:
value.write(self.child(name))
def child(self, name):
self._write_header()
dct = self.data[name + '.'] = {}
return Writer(self.fd, data=dct)
def close(self):
n = int('_little_endian' in self.data)
if len(self.data) > n:
# There is more than the "_little_endian" key.
# Write that stuff before closing:
self.sync()
else:
# Make sure header has been written (empty aff-file):
self._write_header()
self.fd.close()
def __len__(self):
return int(self.nitems)
class DummyWriter:
def add_array(self, name, shape, dtype=float):
pass
def fill(self, a):
pass
def sync(self):
pass
def write(self, *args, **kwargs):
pass
def child(self, name):
return self
def close(self):
pass
def __len__(self):
return 0
def read_header(fd):
fd.seek(0)
if not fd.read(8) == b'AFFormat':
raise InvalidAFFError('This is not an AFF formatted file.')
tag = fd.read(16).decode('ascii').rstrip()
version, nitems, pos0 = readints(fd, 3)
fd.seek(pos0)
offsets = readints(fd, nitems)
return tag, version, nitems, pos0, offsets
class InvalidAFFError(Exception):
pass
class Reader:
def __init__(self, fd, index=0, data=None, little_endian=None):
"""Create reader."""
if isinstance(fd, basestring):
fd = open(fd, 'rb')
self._fd = fd
self._index = index
if data is None:
(self._tag, self._version, self._nitems, self._pos0,
self._offsets) = read_header(fd)
if self._nitems > 0:
data = self._read_data(index)
else:
data = {}
self._little_endian = data.pop('_little_endian', True)
else:
self._little_endian = little_endian
self._parse_data(data)
def _parse_data(self, data):
self._data = {}
for name, value in data.items():
if name.endswith('.'):
if 'ndarray' in value:
shape, dtype, offset = value['ndarray']
dtype = dtype.encode() # compatibility with Numpy 1.4
value = NDArrayReader(self._fd,
shape,
np.dtype(dtype),
offset,
self._little_endian)
else:
value = Reader(self._fd, data=value,
little_endian=self._little_endian)
name = name[:-1]
self._data[name] = value
def get_tag(self):
"""Return special tag string."""
return self._tag
def keys(self):
return self._data.keys()
def asdict(self):
"""Read everything now and convert to dict."""
dct = {}
for key, value in self._data.items():
if isinstance(value, NDArrayReader):
value = value.read()
elif isinstance(value, Reader):
value = value.asdict()
dct[key] = value
return dct
__dir__ = keys # needed for tab-completion
def __getattr__(self, attr):
value = self._data[attr]
if isinstance(value, NDArrayReader):
return value.read()
return value
def __contains__(self, key):
return key in self._data
def __iter__(self):
yield self
for i in range(self._index + 1, self._nitems):
self._index = i
data = self._read_data(i)
self._parse_data(data)
yield self
def get(self, attr, value=None):
try:
return self.__getattr__(attr)
except KeyError:
return value
def proxy(self, name, *indices):
value = self._data[name]
assert isinstance(value, NDArrayReader)
if indices:
return value.proxy(*indices)
return value
def __len__(self):
return int(self._nitems)
def _read_data(self, index):
self._fd.seek(self._offsets[index])
size = readints(self._fd, 1)[0]
data = decode(self._fd.read(size).decode())
return data
def __getitem__(self, index):
data = self._read_data(index)
return Reader(self._fd, index, data, self._little_endian)
def tostr(self, verbose=False, indent=' '):
keys = sorted(self._data)
strings = []
for key in keys:
value = self._data[key]
if verbose and isinstance(value, NDArrayReader):
value = value.read()
if isinstance(value, NDArrayReader):
s = '<ndarray shape={0} dtype={1}>'.format(value.shape,
value.dtype)
elif isinstance(value, Reader):
s = value.tostr(verbose, indent + ' ')
else:
s = str(value).replace('\n', '\n ' + ' ' * len(key) + indent)
strings.append('{0}{1}: {2}'.format(indent, key, s))
return '{\n' + ',\n'.join(strings) + '}'
def __str__(self):
return self.tostr(False, '').replace('\n', ' ')
def close(self):
self._fd.close()
class NDArrayReader:
def __init__(self, fd, shape, dtype, offset, little_endian):
self.fd = fd
self.shape = tuple(shape)
self.dtype = dtype
self.offset = offset
self.little_endian = little_endian
self.ndim = len(self.shape)
self.itemsize = dtype.itemsize
self.size = np.prod(self.shape)
self.nbytes = self.size * self.itemsize
self.scale = 1.0
self.length_of_last_dimension = None
def __len__(self):
return int(self.shape[0]) # Python-2.6 needs int
def read(self):
return self[:]
def __getitem__(self, i):
if isinstance(i, int):
if i < 0:
i += len(self)
return self[i:i + 1][0]
start, stop, step = i.indices(len(self))
stride = np.prod(self.shape[1:], dtype=int)
offset = self.offset + start * self.itemsize * stride
self.fd.seek(offset)
count = (stop - start) * stride
try:
a = np.fromfile(self.fd, self.dtype, count)
except (AttributeError, IOError):
# Not as fast, but works for reading from tar-files:
a = np.fromstring(self.fd.read(count * self.itemsize), self.dtype)
a.shape = (stop - start,) + self.shape[1:]
if step != 1:
a = a[::step].copy()
if self.little_endian != np.little_endian:
a.byteswap(True)
if self.length_of_last_dimension is not None:
a = a[..., :self.length_of_last_dimension]
if self.scale != 1.0:
a *= self.scale
return a
def proxy(self, *indices):
stride = self.size // len(self)
start = 0
for i, index in enumerate(indices):
start += stride * index
stride //= self.shape[i + 1]
offset = self.offset + start * self.itemsize
p = NDArrayReader(self.fd, self.shape[i + 1:], self.dtype,
offset, self.little_endian)
p.scale = self.scale
return p
def print_aff_info(filename, index=None, verbose=False):
b = affopen(filename, 'r')
if index is None:
indices = range(len(b))
else:
indices = [index]
print('{0} (tag: "{1}", {2})'.format(filename, b.get_tag(),
plural(len(b), 'item')))
for i in indices:
print('item #{0}:'.format(i))
print(b[i].tostr(verbose))
def main():
parser = optparse.OptionParser(
usage='Usage: %prog [options] aff-file [item number]',
description='Show content of aff-file')
add = parser.add_option
add('-v', '--verbose', action='store_true')
opts, args = parser.parse_args()
if len(args) not in [1, 2]:
parser.error('Wrong number of arguments')
filename = args.pop(0)
if args:
index = int(args[0])
else:
index = None
print_aff_info(filename, index, verbose=opts.verbose)
if __name__ == '__main__':
main()
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