def find_spherical_axes(self):
"""Looks for R5, R4, R3 and R2 axes in spherical top molecules. Point
group T molecules have only one unique 3-fold and one unique 2-fold
axis. O molecules have one unique 4, 3 and 2-fold axes. I molecules
have a unique 5-fold axis.
"""
rot_present = {2: False, 3: False, 4: False, 5: False}
test_set = self.find_possible_equivalent_positions()
for c1, c2, c3 in itertools.combinations(test_set, 3):
for cc1, cc2 in itertools.combinations([c1, c2, c3], 2):
if not rot_present[2]:
test_axis = cc1 + cc2
if numpy.linalg.norm(test_axis) > self.tol:
op = rotation(axis=test_axis, order=2)
if is_valid_op(self.mol, op):
logger.debug("Found axis with order {0}".format(2))
rot_present[2] = True
self.symmops["C"] += [
(2, test_axis, op),
]
self.nrot += 1
test_axis = numpy.cross(c2 - c1, c3 - c1)
if numpy.linalg.norm(test_axis) > self.tol:
for order in (3, 4, 5):
if not rot_present[order]:
op = rotation(axis=test_axis, order=order)
if is_valid_op(self.mol, op):
logger.debug(
"Found axis with order {0}".format(order))
rot_present[order] = True
self.symmops["C"] += [
(order, test_axis, op),
]
self.nrot += 1
break
if (rot_present[2] & rot_present[3] &
(rot_present[4] | rot_present[5])):
break
return
def has_perpendicular_C2(self, axis):
"""Checks for R2 axes perpendicular to unique axis. For handling
symmetric top molecules.
"""
min_set = self.find_possible_equivalent_positions(axis=axis)
found = False
for s1, s2 in itertools.combinations(min_set, 2):
test_axis = numpy.cross(s1 - s2, axis)
if numpy.linalg.norm(test_axis) > self.tol:
op = rotation(axis=test_axis, order=2)
if is_valid_op(self.mol, op):
self.symmops["C"] += [(2, test_axis, op), ]
self.nrot += 1
found = True
return found
def analyze_cyclic_groups(self):
"""Handles cyclic group molecules."""
order, axis, op = max(self.symmops["C"], key=lambda v: v[0])
self.schoenflies = "C{0}".format(order)
mirror_type = self.find_reflection_plane(axis)
if mirror_type == "h":
self.schoenflies += "h"
elif mirror_type == "v":
self.schoenflies += "v"
elif mirror_type is None:
rotoref = reflection(axis).dot(
rotation(axis=axis, order=2 * order))
if is_valid_op(self.mol, rotoref):
self.schoenflies = "S{0}".format(2 * order)
self.symmops["S"] += [(order, axis, rotoref), ]
def detect_rotational_symmetry(self, axis):
"""Determines the rotational symmetry about supplied axis. Used only for
symmetric top molecules which has possible rotational symmetry
operations > 2.
"""
min_set = self.find_possible_equivalent_positions(axis=axis)
max_sym = len(min_set)
for order in range(max_sym, 0, -1):
if max_sym % order != 0:
continue
op = rotation(axis=axis, order=order)
if is_valid_op(self.mol, op):
logger.debug("Found axis with order {0}".format(order))
self.symmops["C"] += [(order, axis, op), ]
self.nrot += 1
return order
return 1
def analyze_asymmetric_top(self):
"""Handles assymetric top molecules, which cannot contain rotational
symmetry larger than 2.
"""
for axis in self.eigvecs:
op = rotation(axis=axis, order=2)
if is_valid_op(self.mol, op):
self.symmops["C"] += [(2, axis, op), ]
self.nrot += 1
if self.nrot == 0:
logger.debug("No rotation symmetries detected.")
self.analyze_nonrotational_groups()
elif self.nrot == 3:
logger.debug("Dihedral group detected.")
self.analyze_dihedral_groups()
else:
logger.debug("Cyclic group detected.")
self.analyze_cyclic_groups()
def get_symmetry_elements(mol,
max_order=8,
epsilon=0.1):
"""Return an array counting the found symmetries
of the object, up to axes of order max_order.
Enables fast comparison of compatibility between objects:
if array1 - array2 > 0, that means object1 fits the slot2
"""
if len(mol) == 1:
logger.debug("Point-symmetry detected.")
symmetries = numpy.array([0, 0, 0, 0, 0, 1])
return symmetries
if len(mol) == 2:
logger.debug("Linear connectivity detected.")
# simplest, linear case
symmetries = numpy.array([1, 1, 0, 1, 1, 2])
return symmetries
mol.center(about=0)
# ensure there is a sufficient distance between connections
dist = mol.get_all_distances().mean()
if dist < 10.0:
alpha = 10.0 / dist
mol.positions = mol.positions.dot(numpy.eye(3) * alpha)
logger.debug("DIST {}".format(dist))
axes = get_potential_axes(mol)
# array for the operations:
# size = (1inversion+rotationorders+rotinvorders+2planes+1multiplicity)
symmetries = numpy.zeros(4 + 2 * max_order)
# inversion
inv = -1.0 * numpy.eye(3)
has_inv = is_valid_op(mol, inv)
symmetries[0] += int(has_inv)
# rotations:
principal_order = 1
principal_axes = []
for axis in axes:
for order in range(2, max_order + 1):
rot = rotation(axis, order)
has_rot = is_valid_op(mol, rot)
symmetries[order - 1] += int(has_rot)
if has_rot:
logger.debug("Detected: C{order}".format(order=order))
# bookkeeping for the planes
if has_rot and order > principal_order:
principal_order = order
principal_axes = [axis, ]
elif has_rot and order == principal_order:
principal_axes.append(axis)
# planes
for axis in axes:
ref = reflection(axis)
has_ref = is_valid_op(mol, ref)
if has_ref:
dots = [abs(axis.dot(max_axis))
for max_axis in principal_axes]
if not dots:
continue
mindot = numpy.amin(dots)
maxdot = numpy.amax(dots)
if maxdot > 1.0 - epsilon:
# sigma h
symmetries[-2] += 1
logger.debug("Detected: sigma h")
elif mindot < epsilon:
# sigma vd
symmetries[-3] += 1
logger.debug("Detected: sigma vd")
# rotoreflections
for axis in axes:
ref = reflection(axis)
for order in range(2, max_order + 1):
rot = rotation(axis, order)
rr = rot.dot(ref)
has_rr = is_valid_op(mol, rr)
symmetries[order + max_order - 2] += int(has_rr)
if has_rr:
logger.debug("Detected: S{order}".format(order=order))
# multiplicity
symmetries[-1] = len([x for x in mol if x.symbol == "X"])
return numpy.array(symmetries, dtype=int)
