exatomic.algorithms.distance module
Two Body Properties Computations
- exatomic.algorithms.distance.pdist_ortho(ux, uy, uz, a, b, c, index, dmax=8.0)[source]
Pairwise two body calculation for bodies in an orthorhombic periodic cell.
Does return distance vectors.
An orthorhombic cell is defined by orthogonal vectors of length a and b (which define the base) and height vector of length c. All three vectors intersect at 90° angles. If a = b = c the cell is a simple cubic cell. This function assumes the unit cell is constant with respect to an external frame of reference and that the origin of the cell is at (0, 0, 0).
- exatomic.algorithms.distance.pdist_ortho_nv(ux, uy, uz, a, b, c, index, dmax=8.0)[source]
Pairwise two body calculation for bodies in an orthorhombic periodic cell.
Does not return distance vectors.
An orthorhombic cell is defined by orthogonal vectors of length a and b (which define the base) and height vector of length c. All three vectors intersect at 90° angles. If a = b = c the cell is a simple cubic cell. This function assumes the unit cell is constant with respect to an external frame of reference and that the origin of the cell is at (0, 0, 0).