molsym.symtools

Functions

Cn(axis, n)	Wrapper around rotation_matrix for producing a C_n rotation about axis.
Sn(axis, n)	Improper rotation S_n about an axis.
calcmoit(atoms)	Calculates the moment of inertia tensor for a list of atoms.
distance(a, b)	Euclidean distance between a and b.
divisors(n)	Returns the divisors of n.
gcd(A, B)	A quick implementation of the Euclid algorithm for finding the greatest common divisor between A and B.
inversion_matrix()	Cartesian inversion matrix.
isequivalent(A, B)	Returns True if molecule A and B are equivalent with respect to permutation of like atoms.
isfactor(n, a)	Return True if a divides n.
issame_axis(a, b[, tol])	Return True if vectors a and b are colinear within the global tolerance.
normalize(a)	Normalize vector a to unit length, return None if the input vector is of zero length.
reduce(n, i)	Divide n and i by their greatest common divisor g.
reflection_matrix(axis)	Reflection matrix about a plane defined by its normal vector.
rotation_matrix(axis, theta)	Rotation matrix about an axis by theta in radians.