def __init__(self, xs, max_delta=5.0, max_index=5):
self.xs1 = xs
cbop_prim = self.xs1.change_of_basis_op_to_niggli_cell()
self.xs2 = self.xs1.change_basis(cbop_prim)
self.cbop = rmpg.cb_op_as_rational(cbop_prim)
self.xs_sl_list = symmetry_safe_sublattice_xs(self.xs2,1,max_index,max_delta)
self.base_to_niggli_inv = rmpg.cb_op_as_rational( self.xs_sl_list.cb_op_to_niggli).inverse()
self.ori_sg = rmpg.construct_rational_point_group( self.xs2.space_group() )
self.ori_sg.change_basis( self.cbop.inverse() )
self.derived_laws = []
for nxs, mat, add_cb_op, mr in zip(self.xs_sl_list.xs_expand,
self.xs_sl_list.matrices,
self.xs_sl_list.add_to_niggli,
self.xs_sl_list.metric_r_values):
these_laws= self.construct_twin_laws( nxs, mat, add_cb_op, mr )
if these_laws is not None:
this_info = self.construct_twin_laws( nxs, mat, add_cb_op, mr )
self.derived_laws.append( this_info )
def __init__(self, xs, max_delta=5.0, max_index=5):
self.xs1 = xs
cbop_prim = self.xs1.change_of_basis_op_to_niggli_cell()
self.xs2 = self.xs1.change_basis(cbop_prim)
self.cbop = rmpg.cb_op_as_rational(cbop_prim)
self.xs_sl_list = symmetry_safe_sublattice_xs(self.xs2, 1, max_index,
max_delta)
self.base_to_niggli_inv = rmpg.cb_op_as_rational(
self.xs_sl_list.cb_op_to_niggli).inverse()
self.ori_sg = rmpg.construct_rational_point_group(
self.xs2.space_group())
self.ori_sg.change_basis(self.cbop.inverse())
self.derived_laws = []
for nxs, mat, add_cb_op, mr in zip(self.xs_sl_list.xs_expand,
self.xs_sl_list.matrices,
self.xs_sl_list.add_to_niggli,
self.xs_sl_list.metric_r_values):
these_laws = self.construct_twin_laws(nxs, mat, add_cb_op, mr)
if these_laws is not None:
this_info = self.construct_twin_laws(nxs, mat, add_cb_op, mr)
self.derived_laws.append(this_info)
def construct_twin_laws(self, xs, mat, additional_cb_op, r, show=False):
# get the new symmetry object
# A.cb(nig).cb(mat).cb(add_to_niggli)
tmp_sg = xs.reflection_intensity_symmetry(anomalous_flag = self.xs2.space_group().is_chiral() ).space_group()
new_sg = rmpg.construct_rational_point_group( tmp_sg )
tmp_cb_op = rmpg.cb_op_as_rational( additional_cb_op ).inverse()
new_sg.change_basis( tmp_cb_op )
new_sg.change_basis( mat.inverse() )
new_sg.change_basis( self.base_to_niggli_inv )
new_sg.change_basis( self.cbop.inverse() )
these_twin_laws = rmpg.build_reticular_twin_laws(self.ori_sg,new_sg )
if these_twin_laws is not None:
tlinfo = ret_twin_law_info(these_twin_laws,mat,r,self.xs1,xs )
return tlinfo
else:
return None
def construct_twin_laws(self, xs, mat, additional_cb_op, r, show=False):
# get the new symmetry object
# A.cb(nig).cb(mat).cb(add_to_niggli)
tmp_sg = xs.reflection_intensity_symmetry(
anomalous_flag=self.xs2.space_group().is_chiral()).space_group()
new_sg = rmpg.construct_rational_point_group(tmp_sg)
tmp_cb_op = rmpg.cb_op_as_rational(additional_cb_op).inverse()
new_sg.change_basis(tmp_cb_op)
new_sg.change_basis(mat.inverse())
new_sg.change_basis(self.base_to_niggli_inv)
new_sg.change_basis(self.cbop.inverse())
these_twin_laws = rmpg.build_reticular_twin_laws(self.ori_sg, new_sg)
if these_twin_laws is not None:
tlinfo = ret_twin_law_info(these_twin_laws, mat, r, self.xs1, xs)
return tlinfo
else:
return None
