newanalysis.diffusion

Functions

`crossDisplacementMdMj`
`msdCOM`	This function takes as input a three-dimensional coordinate array of the molecular centers of mass of a whole unfolded trajectory [timestep, molecule, xyz].
`msdCOMvHnG`	This function calculates the single-particle mean square displacement, the van Hove function and the non-Gaussian parameter simultaneously.
`msdMJ`	Takes two center-of-mass arrays of the whole unfolded trajectory, one for cations, the other for anions.
`msdMJCharges`	Takes two center-of-mass arrays of the whole unfolded trajectory, one for cations, the other for anions.
`msdMJcrossterms`	Calculates the MJ^2 correlation function for two arbitrary species.
`msdMJdecomp`	Calculates part of total autocorrelation, namely <dMj(species,t)dMj(total,t)>.
`nonGaussianParameter`	This function takes as input a three-dimensional coordinate array of the molecular centers of mass of a whole unfolded trajectory [timestep, molecule, xyz] and calculates the non-Gaussian Parameter according to Rahman, A.
`pairDisplacement`	Takes two unfolded center of mass coordinate sets.
`unfoldTraj`	param xyz .. numpy array: