"""
This module contains functionality for reading and writing an ASE
Atoms object in V_Sim 3.5+ ascii format.
"""
import numpy as np
from ase.utils import reader, writer
[docs]
@reader
def read_v_sim(fd):
"""Import V_Sim input file.
Reads cell, atom positions, etc. from v_sim ascii file.
V_sim format is specified here:
https://l_sim.gitlab.io/v_sim/sample.html#sample_ascii
"""
import re
from ase import Atoms, units
from ase.geometry import cellpar_to_cell
# Read comment:
fd.readline()
line = fd.readline() + ' ' + fd.readline()
box = line.split()
for i in range(len(box)):
box[i] = float(box[i])
keywords = []
positions = []
symbols = []
unit = 1.0
re_comment = re.compile(r'^\s*[#!]')
re_node = re.compile(r'^\s*\S+\s+\S+\s+\S+\s+\S+')
while True:
line = fd.readline()
if line == '':
break # EOF
p = re_comment.match(line)
if p is not None:
# remove comment character at the beginning of line
line = line[p.end() :].replace(',', ' ').lower()
if line[:8] == 'keyword:':
keywords.extend(line[8:].split())
elif re_node.match(line):
unit = 1.0
if 'reduced' not in keywords:
if (
('bohr' in keywords)
or ('bohrd0' in keywords)
or ('atomic' in keywords)
or ('atomicd0' in keywords)
):
unit = units.Bohr
fields = line.split()
positions.append(
[
unit * float(fields[0]),
unit * float(fields[1]),
unit * float(fields[2]),
]
)
symbols.append(fields[3])
# create atoms object based on the information
if 'angdeg' in keywords:
cell = cellpar_to_cell(box)
else:
unit = 1.0
if (
('bohr' in keywords)
or ('bohrd0' in keywords)
or ('atomic' in keywords)
or ('atomicd0' in keywords)
):
unit = units.Bohr
cell = np.zeros((3, 3))
cell.flat[[0, 3, 4, 6, 7, 8]] = box[:6]
cell *= unit
if 'reduced' in keywords:
atoms = Atoms(cell=cell, scaled_positions=positions)
else:
atoms = Atoms(cell=cell, positions=positions)
if 'periodic' in keywords:
atoms.pbc = [True, True, True]
elif 'freebc' in keywords:
atoms.pbc = [False, False, False]
elif 'surface' in keywords:
atoms.pbc = [True, False, True]
else: # default is periodic boundary conditions
atoms.pbc = [True, True, True]
atoms.set_chemical_symbols(symbols)
return atoms
[docs]
@writer
def write_v_sim(fd, atoms):
"""Write V_Sim input file.
Writes the atom positions and unit cell.
V_sim format is specified here:
https://l_sim.gitlab.io/v_sim/sample.html#sample_ascii
"""
from ase.geometry import cell_to_cellpar, cellpar_to_cell
# Convert the lattice vectors to triangular matrix by converting
# to and from a set of lengths and angles
cell = cellpar_to_cell(cell_to_cellpar(atoms.cell))
dxx = cell[0, 0]
dyx, dyy = cell[1, 0:2]
dzx, dzy, dzz = cell[2, 0:3]
fd.write(
'===== v_sim input file created using the'
' Atomic Simulation Environment (ASE) ====\n'
)
fd.write(f'{dxx} {dyx} {dyy}\n')
fd.write(f'{dzx} {dzy} {dzz}\n')
# Use v_sim 3.5 keywords to indicate scaled positions, etc.
fd.write('#keyword: reduced\n')
fd.write('#keyword: angstroem\n')
if np.all(atoms.pbc):
fd.write('#keyword: periodic\n')
elif not np.any(atoms.pbc):
fd.write('#keyword: freeBC\n')
elif np.array_equiv(atoms.pbc, [True, False, True]):
fd.write('#keyword: surface\n')
else:
raise Exception(
'Only supported boundary conditions are full PBC,'
' no periodic boundary, and surface which is free in y direction'
' (i.e. Atoms.pbc = [True, False, True]).'
)
# Add atoms (scaled positions)
for position, symbol in zip(
atoms.get_scaled_positions(), atoms.get_chemical_symbols()
):
fd.write(
'{} {} {} {}\n'.format(
position[0], position[1], position[2], symbol
)
)
