def __str__(self):
if not hasattr(self, "site_symm"):
self.site_symm = site_symm(
self.wp.symmetry_m[0], self.wp.number, dim=self.wp.dim
)
s = "{:>2s} @ [{:6.4f} {:6.4f} {:6.4f}], ".format(self.specie, *self.position)
s += "WP: {:2d}{:s}, ".format(self.wp.multiplicity, self.wp.letter)
s += "Site symmetry: {:s}".format(self.site_symm)
return s
def swap_axis(self, swap_id, shift=np.zeros(3)):
"""
sometimes space groups like Pmm2 allows one to swap the a,b axes
to get an alternative representation
"""
self.position += shift
self.position = self.position[swap_id]
self.position -= np.floor(self.position)
self.wp, _ = self.wp.swap_axis(swap_id)
self.site_symm = site_symm(self.wp.symmetry_m[0],
self.wp.number,
dim=self.wp.dim)
self.update()
def __str__(self):
if not hasattr(self, "site_symm"):
self.site_symm = site_symm(self.wp.symmetry_m[0],
self.wp.number,
dim=self.wp.dim)
self.angles = self.orientation.r.as_euler('zxy', degrees=True)
formula = self.mol.formula.replace(" ", "")
s = "{:} @ [{:7.4f} {:7.4f} {:7.4f}] ".format(formula, *self.position)
s += "WP: {:2d}{:s}, ".format(self.wp.multiplicity, self.wp.letter)
s += "Site symmetry {:} ==> Euler: ".format(self.site_symm)
s += "{:6.3f} {:6.3f} {:6.3f}".format(*self.angles)
return s
def equivalent_set(self, tran, indices):
"""
Transform the wp to another equivalent set.
Needs to update both wp and positions
Args:
tran: affine matrix
indices: the list of transformed wps
"""
self.position = SymmOp(tran).operate(self.position)
self.position -= np.floor(self.position)
self.wp = self.wp.equivalent_set(
indices[self.wp.index]) #update the wp index
self.site_symm = site_symm(self.wp.symmetry_m[0],
self.wp.number,
dim=self.wp.dim)
self.update()
