Implementation of local Diffusion via VACF approach #16
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Swiched to np array with pointer for storing Velocities. This allowes faster matrixmultiplication. Moved sampeling from per particle per frame to only once per frame. Still have no clue why its not pointer-1 in the sampeling function (or am i wrong?) and no idea why the density is slightly different to previous
… diffusion calculation based on vacf and the velocity data.
…n be run on a cluster
Minor changes for plotting. Added documentation.
normalization is now by average number of particles per particle per slice (for each particle different) and not average number of particles per slice (for all particles the same)
…tfunctions fixed diffusion per particle improved plot for low density areas added density per particle added diffusion documentation
- added axis for plotting functions - gave plot fuctions more options - corrected diff mean in calculation
Added new density plot for normal denity sampling Added conversion for denity plot of vacf Improved usability of vacf plot functions
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Implemented a method for analysing the local diffusion coefficient via a local VACF presented in this paper