molsym.pgdetect.flowchart_helper

Functions

c2a(mol, sea[, axis, all])	Find C_2 axes by testing vectors formed from the origin and midpoint of all pairs of symmetry equivalent atoms.
c2b(mol, sea[, axis, all])	Find C_2 axes by testing vectors which pass through individual symmetry equivalent atoms.
c2c(mol, sea1, sea2[, axis])	Find C_2 axes by testing vectors mutually orthogonal to sets of linear SEAs.
find_C3s_for_Ih(mol)	Finds the twenty C3 axes for an Ih point group so the paxis and saxis can be defined.
find_C4s_for_Oh(mol)	Finds the three C4 axes for an Oh point group so the paxis and saxis can be defined.
find_a_c2(mol, SEAs)	Search for any possible C_2 rotation axes, return the first one found.
find_rotation_sets(mol, SEAs)	For each set of symmetry equivalent atoms, find the set of possible RotationElements
find_rotations(mol, rotation_set)	Find the RotationElements in rotation_set that leave the molecule indistinguishable.
highest_order_axis(rotations)	Sorts rotations by highest order rotation axis first.
intersect(a, b)	Find intersection of sets of RotationElements.
is_there_ortho_c2(mol, SEAs, paxis)	Search for any possible C_2 rotation axes that are orthogonal to paxis, return the first one found.
is_there_sigmah(mol, paxis)	Check for reflection plane with same normal axis as paxis.
is_there_sigmav(mol, SEAs, paxis)	Check for reflection planes with normal axis orthogonal to paxis.
mol_is_planar(mol)	Check if all atoms in the molecue lie in a plane.
num_C2(mol, SEAs)	Find the number of C_2 axis present and the axes defining them.
planar_mol_axis(mol)	Returns the normal axis to the plane of a planar molecule.
rotation_set_intersection(rotation_set)	Find intersection of all RotationElement sets in rotation_set

Classes

RotationElement(axis, order)

Data structure holding rotation axes and orders.