Difference between revisions of "Conmat.m"
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conmatrix=conmat(xyz,r0) | conmatrix=conmat(xyz,r0) | ||
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xyz - an array with N rows and three columns, | xyz - an array with N rows and three columns, | ||
Revision as of 18:47, 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)
Parameters
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
