def construct_nice_cb_op(coset,
sym_transform_1_to_2,
to_niggli_1,
to_niggli_2):
best_choice = None
best_choice_as_hkl = None
to_niggli_2 = to_niggli_2.new_denominators( to_niggli_1 )
sym_transform_1_to_2 = sym_transform_1_to_2.new_denominators( to_niggli_1 )
for coset_element in coset:
tmp_coset_element = sgtbx.change_of_basis_op(coset_element)
tmp_coset_element = tmp_coset_element.new_denominators( to_niggli_1 )
tmp_op = to_niggli_1.inverse() \
* (tmp_coset_element * sym_transform_1_to_2) \
* to_niggli_2
if (best_choice_as_hkl is None
or sgtbx.compare_cb_op_as_hkl(
best_choice_as_hkl, tmp_op.as_hkl()) > 0):
best_choice = tmp_op
best_choice_as_hkl = tmp_op.as_hkl()
assert best_choice is not None
tmptmp = sgtbx.change_of_basis_op(coset[0])
return best_choice
def combined_cb_op(self, other, cb_op):
sc = self.change_of_basis_op_to_minimum_cell
oc = other.change_of_basis_op_to_minimum_cell
cb_op = cb_op.new_denominators(sc)
best_choice = None
best_choice_as_hkl = None
for s_symop in self.minimum_cell_symmetry.space_group():
s_symop = sgtbx.change_of_basis_op(sgtbx.rt_mx(
s_symop.r())).new_denominators(sc)
for o_symop in other.minimum_cell_symmetry.space_group():
o_symop = sgtbx.change_of_basis_op(sgtbx.rt_mx(
o_symop.r())).new_denominators(sc)
possible_choice = sc.inverse() * s_symop * cb_op * o_symop * oc
possible_choice_as_hkl = possible_choice.as_hkl()
if (best_choice_as_hkl is None or sgtbx.compare_cb_op_as_hkl(
best_choice_as_hkl, possible_choice_as_hkl) > 0):
best_choice = possible_choice
best_choice_as_hkl = possible_choice_as_hkl
assert best_choice is not None
return best_choice
def combined_cb_op(self, other, cb_op):
sc = self.change_of_basis_op_to_minimum_cell
oc = other.change_of_basis_op_to_minimum_cell
cb_op = cb_op.new_denominators(sc)
best_choice = None
best_choice_as_hkl = None
for s_symop in self.minimum_cell_symmetry.space_group():
s_symop = sgtbx.change_of_basis_op(sgtbx.rt_mx(s_symop.r())).new_denominators(sc)
for o_symop in other.minimum_cell_symmetry.space_group():
o_symop = sgtbx.change_of_basis_op(sgtbx.rt_mx(o_symop.r())).new_denominators(sc)
possible_choice = sc.inverse() * s_symop * cb_op * o_symop * oc
possible_choice_as_hkl = possible_choice.as_hkl()
if (
best_choice_as_hkl is None
or sgtbx.compare_cb_op_as_hkl(best_choice_as_hkl, possible_choice_as_hkl) > 0
):
best_choice = possible_choice
best_choice_as_hkl = possible_choice_as_hkl
assert best_choice is not None
return best_choice
def construct_nice_cb_op(coset, sym_transform_1_to_2, to_niggli_1,
to_niggli_2):
best_choice = None
best_choice_as_hkl = None
to_niggli_2 = to_niggli_2.new_denominators(to_niggli_1)
sym_transform_1_to_2 = sym_transform_1_to_2.new_denominators(to_niggli_1)
for coset_element in coset:
tmp_coset_element = sgtbx.change_of_basis_op(coset_element)
tmp_coset_element = tmp_coset_element.new_denominators(to_niggli_1)
tmp_op = to_niggli_1.inverse() \
* (tmp_coset_element * sym_transform_1_to_2) \
* to_niggli_2
if (best_choice_as_hkl is None or sgtbx.compare_cb_op_as_hkl(
best_choice_as_hkl, tmp_op.as_hkl()) > 0):
best_choice = tmp_op
best_choice_as_hkl = tmp_op.as_hkl()
assert best_choice is not None
tmptmp = sgtbx.change_of_basis_op(coset[0])
return best_choice
def best_partition_representatives(self,
cb_op=None,
omit_first_partition=False,
omit_negative_determinants=False):
result = []
for partition in self.partitions:
best_choice, best_choice_as_hkl = None, None
for choice in partition:
if (omit_first_partition and choice.is_unit_mx()):
assert best_choice is None
break
if (omit_negative_determinants
and choice.r().determinant() < 0):
continue
if (cb_op is not None):
choice = cb_op.apply(choice)
choice_as_hkl = choice.r().as_hkl()
if (best_choice_as_hkl is None or sgtbx.compare_cb_op_as_hkl(
best_choice_as_hkl, choice_as_hkl) > 0):
best_choice, best_choice_as_hkl = choice, choice_as_hkl
if (best_choice is not None):
result.append(best_choice)
return result
def best_partition_representatives(self,
cb_op=None,
omit_first_partition=False,
omit_negative_determinants=False):
result = []
for partition in self.partitions:
best_choice, best_choice_as_hkl = None, None
for choice in partition:
if (omit_first_partition and choice.is_unit_mx()):
assert best_choice is None
break
if (omit_negative_determinants and choice.r().determinant() < 0):
continue
if (cb_op is not None):
choice = cb_op.apply(choice)
choice_as_hkl = choice.r().as_hkl()
if (best_choice_as_hkl is None
or sgtbx.compare_cb_op_as_hkl(
best_choice_as_hkl, choice_as_hkl) > 0):
best_choice, best_choice_as_hkl = choice, choice_as_hkl
if (best_choice is not None):
result.append(best_choice)
return result
