pele.mindist.ExactMatchPeriodic

class pele.mindist.ExactMatchPeriodic(measure, accuracy=0.01)

Deterministic check if 2 structures are a perfect match

assume there are permutable atoms, because if there are not then the problem is trivial. if even one atom is not permutable, then it is greatly simplified. if there are two atoms not permutable it becomes trivial.

we have two structures, A and B.

1. Choose an atom iA in structure A.
2. Choose an atom iB in structure B
3. align the structures based on the assumption iA == iB.
4. if the structures are not the same, repeat for all atoms iB in B

Methods

__call__(x1, x2)
check_match(x1, x2, iA, iB)	overlay structures with atom iA == atom iB and check for exact match