Difference between revisions of "Conmat.m"
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giving the Cartesian coordinates of | giving the Cartesian coordinates of | ||
each particle | each particle | ||
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r0 - the distance below which the particles | r0 - the distance below which the particles | ||
are to be considered "connected" | are to be considered "connected" | ||
Revision as of 17:40, 5 June 2026
Molecular connectivity matrix calculator with N*log(N) asymptotic complexity scaling with respect to the number or atoms.
Syntax
conmatrix=conmat(xyz,r0)
Arguments
xyz - an array with N rows and three columns,
giving the Cartesian coordinates of
each particle
r0 - the distance below which the particles
are to be considered "connected"
Outputs
conmatrix - a sparse logical matrix containing 1
at the positions corresponding to the
connected particles
See also
Version 2.1, authors: Ilya Kuprov
