def __init__(self,
lattice=None,
basis=None,
coords=None,
cartesian=False,
wrap_coords=False):
super().__init__()
if basis is None:
basis = BasisAtoms()
else:
basis = BasisAtoms(basis)
basis.lattice = lattice
if lattice is not None and coords is not None:
for atom, pos in zip(basis, coords):
atom.lattice = lattice
if not cartesian:
atom.rs = pos
else:
atom.rs = lattice.cartesian_to_fractional(pos)
self.lattice = lattice
self.basis = basis
self.wrap_coords = wrap_coords
self.fmtstr = "{lattice!r}, {basis!r}, {coords!r}, " + \
"cartesian=False, wrap_coords={wrap_coords!r}"
def __init__(self, lattice=None, basis=None, coords=None, cartesian=False,
wrap_coords=False, unit_cell=None, scaling_matrix=None):
super().__init__()
if unit_cell is None and basis is not None:
basis = BasisAtoms(basis)
basis.lattice = lattice
if lattice is not None and coords is not None:
for atom, pos in zip(basis, coords):
atom.lattice = lattice
if not cartesian:
atom.rs = pos
else:
atom.rs = lattice.cartesian_to_fractional(pos)
# if basis is None:
# basis = BasisAtoms()
# These attributes may be reset in the `@scaling_matrix.setter`
# method and so they need to be initialized *before* setting
# `self.scaling_matrix`.
self.basis = basis
self.lattice = lattice
self.unit_cell = unit_cell
self.wrap_coords = wrap_coords
self.scaling_matrix = scaling_matrix
self.fmtstr = \
"lattice={lattice!r}, basis={basis!r}, coords={coords!r}, " + \
"cartesian=False, wrap_coords={wrap_coords!r}, " + \
"unit_cell={unit_cell!r}, scaling_matrix={scaling_matrix!r}"
def test4():
lattice = Crystal3DLattice.cubic(a=5.0)
basis = BasisAtoms(atoms=['C', 'C'])
print(basis)
print(basis.lattice)
assert_true(basis.lattice is None)
basis.lattice = lattice
assert_true(isinstance(basis.lattice, Crystal3DLattice))
def __init__(self,
lattice=None,
basis=None,
coords=None,
cartesian=False,
wrap_coords=False,
unit_cell=None,
scaling_matrix=None):
super().__init__()
if unit_cell is None and basis is not None:
basis = BasisAtoms(basis)
basis.lattice = lattice
if lattice is not None and coords is not None:
for atom, pos in zip(basis, coords):
atom.lattice = lattice
if not cartesian:
atom.rs = pos
else:
atom.rs = lattice.cartesian_to_fractional(pos)
# if basis is None:
# basis = BasisAtoms()
# These attributes may be reset in the `@scaling_matrix.setter`
# method and so they need to be initialized *before* setting
# `self.scaling_matrix`.
self.basis = basis
self.lattice = lattice
self.unit_cell = unit_cell
self.wrap_coords = wrap_coords
self.scaling_matrix = scaling_matrix
self.fmtstr = \
"lattice={lattice!r}, basis={basis!r}, coords={coords!r}, " + \
"cartesian=False, wrap_coords={wrap_coords!r}, " + \
"unit_cell={unit_cell!r}, scaling_matrix={scaling_matrix!r}"
def __init__(self, lattice=None, basis=None, coords=None, cartesian=False,
wrap_coords=False):
super().__init__()
if basis is None:
basis = BasisAtoms()
else:
basis = BasisAtoms(basis)
basis.lattice = lattice
if lattice is not None and coords is not None:
for atom, pos in zip(basis, coords):
atom.lattice = lattice
if not cartesian:
atom.rs = pos
else:
atom.rs = lattice.cartesian_to_fractional(pos)
self.lattice = lattice
self.basis = basis
self.wrap_coords = wrap_coords
self.fmtstr = "{lattice!r}, {basis!r}, {coords!r}, " + \
"cartesian=False, wrap_coords={wrap_coords!r}"
