Package schrodinger :: Package application :: Package desmond :: Package packages :: Package msys :: Module pfx

Module pfx

A high level interface for wrapping, centering, and alignment.

This module provides simple, yet performant methods for manipulating trajectories of systems with connected atoms and periodic boundary conditions.

Functions

mat, rmsd

aligned_rmsd(X, Y, weight=None)
Compute the matrix aligning Y onto X, optionally with weights.

U, w, V

svd_3x3(A)
svd_3x3 computes the singular value decomposition of the 3x3 matrix A.

Variables

__package__ = None
hash(x)

Function Details

Compute the matrix aligning Y onto X, optionally with weights. Return the matrix and the rmsd.

svd_3x3 computes the singular value decomposition of the 3x3 matrix A. The result is always calculated and returned in double precision.