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import numpy as np
from ase.atoms import Atoms
from ase.calculators.singlepoint import SinglePointCalculator
from ase.data import atomic_numbers
from ase.units import Hartree
from ase.utils import reader, writer
@writer
def write_xsf(fileobj, images, data=None, origin=None, span_vectors=None):
is_anim = len(images) > 1
if is_anim:
fileobj.write('ANIMSTEPS %d\n' % len(images))
numbers = images[0].get_atomic_numbers()
pbc = images[0].get_pbc()
npbc = sum(pbc)
if pbc[2]:
fileobj.write('CRYSTAL\n')
assert npbc == 3
elif pbc[1]:
fileobj.write('SLAB\n')
assert npbc == 2
elif pbc[0]:
fileobj.write('POLYMER\n')
assert npbc == 1
else:
# (Header written as part of image loop)
assert npbc == 0
cell_variable = False
for image in images[1:]:
if np.abs(images[0].cell - image.cell).max() > 1e-14:
cell_variable = True
break
for n, atoms in enumerate(images):
anim_token = ' %d' % (n + 1) if is_anim else ''
if pbc.any():
write_cell = (n == 0 or cell_variable)
if write_cell:
if cell_variable:
fileobj.write(f'PRIMVEC{anim_token}\n')
else:
fileobj.write('PRIMVEC\n')
cell = atoms.get_cell()
for i in range(3):
fileobj.write(' %.14f %.14f %.14f\n' % tuple(cell[i]))
fileobj.write(f'PRIMCOORD{anim_token}\n')
else:
fileobj.write(f'ATOMS{anim_token}\n')
# Get the forces if it's not too expensive:
calc = atoms.calc
if (calc is not None and
(hasattr(calc, 'calculation_required') and
not calc.calculation_required(atoms, ['forces']))):
forces = atoms.get_forces() / Hartree
else:
forces = None
pos = atoms.get_positions()
if pbc.any():
fileobj.write(' %d 1\n' % len(pos))
for a in range(len(pos)):
fileobj.write(' %2d' % numbers[a])
fileobj.write(' %20.14f %20.14f %20.14f' % tuple(pos[a]))
if forces is None:
fileobj.write('\n')
else:
fileobj.write(' %20.14f %20.14f %20.14f\n' % tuple(forces[a]))
if data is None:
return
fileobj.write('BEGIN_BLOCK_DATAGRID_3D\n')
fileobj.write(' data\n')
fileobj.write(' BEGIN_DATAGRID_3Dgrid#1\n')
data = np.asarray(data)
if data.dtype == complex:
data = np.abs(data)
shape = data.shape
fileobj.write(' %d %d %d\n' % shape)
cell = atoms.get_cell()
if origin is None:
origin = np.zeros(3)
for i in range(3):
if not pbc[i]:
origin += cell[i] / shape[i]
fileobj.write(' %f %f %f\n' % tuple(origin))
for i in range(3):
# XXXX is this not just supposed to be the cell?
# What's with the strange division?
# This disagrees with the output of Octopus. Investigate
if span_vectors is None:
fileobj.write(' %f %f %f\n' %
tuple(cell[i] * (shape[i] + 1) / shape[i]))
else:
fileobj.write(' %f %f %f\n' % tuple(span_vectors[i]))
for k in range(shape[2]):
for j in range(shape[1]):
fileobj.write(' ')
fileobj.write(' '.join(['%f' % d for d in data[:, j, k]]))
fileobj.write('\n')
fileobj.write('\n')
fileobj.write(' END_DATAGRID_3D\n')
fileobj.write('END_BLOCK_DATAGRID_3D\n')
@reader
def iread_xsf(fileobj, read_data=False):
"""Yield images and optionally data from xsf file.
Yields image1, image2, ..., imageN[, data, origin,
span_vectors].
Images are Atoms objects and data is a numpy array.
It also returns the origin of the simulation box
as a numpy array and its spanning vectors as a
list of numpy arrays, if data is returned.
Presently supports only a single 3D datagrid."""
def _line_generator_func():
for line in fileobj:
line = line.strip()
if not line or line.startswith('#'):
continue # Discard comments and empty lines
yield line
_line_generator = _line_generator_func()
def readline():
return next(_line_generator)
line = readline()
if line.startswith('ANIMSTEPS'):
nimages = int(line.split()[1])
line = readline()
else:
nimages = 1
if line == 'CRYSTAL':
pbc = (True, True, True)
elif line == 'SLAB':
pbc = (True, True, False)
elif line == 'POLYMER':
pbc = (True, False, False)
else:
assert line.startswith('ATOMS'), line # can also be ATOMS 1
pbc = (False, False, False)
cell = None
for n in range(nimages):
if any(pbc):
line = readline()
if line.startswith('PRIMCOORD'):
assert cell is not None # cell read from previous image
else:
assert line.startswith('PRIMVEC')
cell = []
for i in range(3):
cell.append([float(x) for x in readline().split()])
line = readline()
if line.startswith('CONVVEC'): # ignored;
for i in range(3):
readline()
line = readline()
assert line.startswith('PRIMCOORD')
natoms = int(readline().split()[0])
lines = [readline() for _ in range(natoms)]
else:
assert line.startswith('ATOMS'), line
line = readline()
lines = []
while not (line.startswith('ATOMS') or line.startswith('BEGIN')):
lines.append(line)
try:
line = readline()
except StopIteration:
break
if line.startswith('BEGIN'):
# We read "too far" and accidentally got the header
# of the data section. This happens only when parsing
# ATOMS blocks, because one cannot infer their length.
# We will remember the line until later then.
data_header_line = line
numbers = []
positions = []
for positionline in lines:
tokens = positionline.split()
symbol = tokens[0]
if symbol.isdigit():
numbers.append(int(symbol))
else:
numbers.append(atomic_numbers[symbol.capitalize()])
positions.append([float(x) for x in tokens[1:]])
positions = np.array(positions)
if len(positions[0]) == 3:
forces = None
else:
forces = positions[:, 3:] * Hartree
positions = positions[:, :3]
image = Atoms(numbers, positions, cell=cell, pbc=pbc)
if forces is not None:
image.calc = SinglePointCalculator(image, forces=forces)
yield image
if read_data:
if any(pbc):
line = readline()
else:
line = data_header_line
assert line.startswith('BEGIN_BLOCK_DATAGRID_3D')
readline() # name
line = readline()
assert line.startswith('BEGIN_DATAGRID_3D')
shape = [int(x) for x in readline().split()]
assert len(shape) == 3
origin = [float(x) for x in readline().split()]
origin = np.array(origin)
span_vectors = []
for i in range(3):
span_vector = [float(x) for x in readline().split()]
span_vector = np.array(span_vector)
span_vectors.append(span_vector)
span_vectors = np.array(span_vectors)
assert len(span_vectors) == len(shape)
npoints = np.prod(shape)
data = []
line = readline() # First line of data
while not line.startswith('END_DATAGRID_3D'):
data.extend([float(x) for x in line.split()])
line = readline()
assert len(data) == npoints
data = np.array(data, float).reshape(shape[::-1]).T
# Note that data array is Fortran-ordered
yield data, origin, span_vectors
def read_xsf(fileobj, index=-1, read_data=False):
images = list(iread_xsf(fileobj, read_data=read_data))
if read_data:
array, origin, span_vectors = images[-1]
images = images[:-1]
return array, origin, span_vectors, images[index]
return images[index]
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