Fix imaging correction in diffusion calculation. OpenMP parallelize diffusion and unwrap. #985
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of openmp-parallelized commands.
object has moved more than half a box length in any dimension
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Version 6.14.0.
The previous correction to imaging in the diffusion calculation (#984) was not enough, and could fail if the "unwrapped" position of the particle got too far away from the main unit cell (resulted in diffusion distances that were much too low). This PR fixes this by consolidating the unwrapping code originally in
ImageRoutines.cppto a separate file, and using that for both theunwrapanddiffusionactions. The original unwrap routines are further sped up by only calculating the unwrap vector if the current position is farther than half a box length away from the previous position in any dimension (~2.3x speedup). In addition, thediffusionandunwrapactions have been OpenMP-parallelized for even more speedup (forunwrap~2.7x speedup at 4 threads, fordiffusionabout 2.5x speedup at 4 threads).