"""This module defines the Atom object."""
import numpy as np
from ase.data import atomic_masses, atomic_numbers, chemical_symbols
# Singular, plural, default value:
names = {'position': ('positions', np.zeros(3)),
'number': ('numbers', 0),
'tag': ('tags', 0),
'momentum': ('momenta', np.zeros(3)),
'mass': ('masses', None),
'magmom': ('initial_magmoms', 0.0),
'charge': ('initial_charges', 0.0)}
def atomproperty(name, doc):
"""Helper function to easily create Atom attribute property."""
def getter(self):
return self.get(name)
def setter(self, value):
self.set(name, value)
def deleter(self):
self.delete(name)
return property(getter, setter, deleter, doc)
def abcproperty(index):
"""Helper function to easily create Atom ABC-property."""
def getter(self):
return self.scaled_position[index]
def setter(self, value):
# We can't just do self.scaled_position[i] = value
# because scaled_position is a new buffer, not a view into
# something we can write back to.
# This is a clear bug!
spos = self.scaled_position
spos[index] = value
self.scaled_position = spos
return property(getter, setter, doc='ABC'[index] + '-coordinate')
def xyzproperty(index):
"""Helper function to easily create Atom XYZ-property."""
def getter(self):
return self.position[index]
def setter(self, value):
self.position[index] = value
return property(getter, setter, doc='XYZ'[index] + '-coordinate')
[docs]class Atom:
"""Class for representing a single atom.
Parameters:
symbol: str or int
Can be a chemical symbol (str) or an atomic number (int).
position: sequence of 3 floats
Atomic position.
tag: int
Special purpose tag.
momentum: sequence of 3 floats
Momentum for atom.
mass: float
Atomic mass in atomic units.
magmom: float or 3 floats
Magnetic moment.
charge: float
Atomic charge.
"""
__slots__ = ['data', 'atoms', 'index']
def __init__(self, symbol='X', position=(0, 0, 0),
tag=None, momentum=None, mass=None,
magmom=None, charge=None,
atoms=None, index=None):
self.data = d = {}
if atoms is None:
# This atom is not part of any Atoms object:
if isinstance(symbol, str):
d['number'] = atomic_numbers[symbol]
else:
d['number'] = symbol
d['position'] = np.array(position, float)
d['tag'] = tag
if momentum is not None:
momentum = np.array(momentum, float)
d['momentum'] = momentum
d['mass'] = mass
if magmom is not None:
magmom = np.array(magmom, float)
d['magmom'] = magmom
d['charge'] = charge
self.index = index
self.atoms = atoms
@property
def scaled_position(self):
pos = self.position
spos = self.atoms.cell.scaled_positions(pos[np.newaxis])
return spos[0]
@scaled_position.setter
def scaled_position(self, value):
pos = self.atoms.cell.cartesian_positions(value)
self.position = pos
def __repr__(self):
s = f"Atom('{self.symbol}', {list(self.position)}"
for name in ['tag', 'momentum', 'mass', 'magmom', 'charge']:
value = self.get_raw(name)
if value is not None:
if isinstance(value, np.ndarray):
value = value.tolist()
s += f', {name}={value}'
if self.atoms is None:
s += ')'
else:
s += ', index=%d)' % self.index
return s
def cut_reference_to_atoms(self):
"""Cut reference to atoms object."""
for name in names:
self.data[name] = self.get_raw(name)
self.index = None
self.atoms = None
def get_raw(self, name):
"""Get name attribute, return None if not explicitly set."""
if name == 'symbol':
return chemical_symbols[self.get_raw('number')]
if self.atoms is None:
return self.data[name]
plural = names[name][0]
if plural in self.atoms.arrays:
return self.atoms.arrays[plural][self.index]
else:
return None
def get(self, name):
"""Get name attribute, return default if not explicitly set."""
value = self.get_raw(name)
if value is None:
if name == 'mass':
value = atomic_masses[self.number]
else:
value = names[name][1]
return value
def set(self, name, value):
"""Set name attribute to value."""
if name == 'symbol':
name = 'number'
value = atomic_numbers[value]
if self.atoms is None:
assert name in names
self.data[name] = value
else:
plural, default = names[name]
if plural in self.atoms.arrays:
array = self.atoms.arrays[plural]
if name == 'magmom' and array.ndim == 2:
assert len(value) == 3
array[self.index] = value
else:
if name == 'magmom' and np.asarray(value).ndim == 1:
array = np.zeros((len(self.atoms), 3))
elif name == 'mass':
array = self.atoms.get_masses()
else:
default = np.asarray(default)
array = np.zeros((len(self.atoms),) + default.shape,
default.dtype)
array[self.index] = value
self.atoms.new_array(plural, array)
def delete(self, name):
"""Delete name attribute."""
assert self.atoms is None
assert name not in ['number', 'symbol', 'position']
self.data[name] = None
symbol = atomproperty('symbol', 'Chemical symbol')
number = atomproperty('number', 'Atomic number')
position = atomproperty('position', 'XYZ-coordinates')
tag = atomproperty('tag', 'Integer tag')
momentum = atomproperty('momentum', 'XYZ-momentum')
mass = atomproperty('mass', 'Atomic mass')
magmom = atomproperty('magmom', 'Initial magnetic moment')
charge = atomproperty('charge', 'Initial atomic charge')
x = xyzproperty(0)
y = xyzproperty(1)
z = xyzproperty(2)
a = abcproperty(0)
b = abcproperty(1)
c = abcproperty(2)