RuiApostolo / probdist

creates a probability distribution function from a sequence of pairs of coordinates in xyz format

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probdist

Creates histogram files (.png and .dat) from a .xyz of two atoms.

Make sure to remove effects of periodic boundary conditions, with, for example:

pbc unwrap -sel "not type 11 12 13" -all

Multiple files

To process several files at one, that have the same filename beggining, use the command:

/bin/ls dist_*.xyz | sed 's/\.xyz//' | xargs -I % probdist.py -i %.xyz -o %.dat

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creates a probability distribution function from a sequence of pairs of coordinates in xyz format


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