Difference between revisions of "Conmat.m"
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Molecular connectivity matrix calculator with N*log(N) asymptotic complexity scaling with respect to the number or atoms. | Molecular connectivity matrix calculator with N*log(N) asymptotic complexity scaling with respect to the number or atoms. | ||
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conmatrix=conmat(xyz,r0) | conmatrix=conmat(xyz,r0) | ||
| − | == | + | ==Parameters== |
xyz - an array with N rows and three columns, | xyz - an array with N rows and three columns, | ||
giving the Cartesian coordinates of | giving the Cartesian coordinates of | ||
each particle | each particle | ||
| − | + | ||
r0 - the distance below which the particles | r0 - the distance below which the particles | ||
are to be considered "connected" | are to be considered "connected" | ||
| Line 22: | Line 22: | ||
==See also== | ==See also== | ||
| − | [[dipolar.m]], [[xyz2hfc.m]] | + | [[dipolar.m]], [[xyz2hfc.m]], [[anas2mat.m]], [[ang2cgsppm.m]], [[axrh2mat.m]], [[castep2nqi.m]], [[cgsppm2ang.m]], [[dictum.m]], [[dihedral.m]], [[eeqq2nqi.m]], [[frac2cart.m]], [[g2freq.m]], [[gauss2mhz.m]], [[ham2nqi.m]], [[hartree2joule.m]], [[hz2icm.m]], [[hz2ppm.m]], [[ias2mat.m]], [[mat2axrh.m]], [[mat2ias.m]], [[mhz2gauss.m]], [[mt2hz.m]], [[offsetof.m]], [[ppm2hz.m]], [[spsk2mat.m]], [[tsm2param.m]], [[xyz2dd.m]], [[zfs2mat.m]], [[Kernel_utilities]] |
''Version 2.1, authors: [[Ilya Kuprov]]'' | ''Version 2.1, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:35, 6 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
dipolar.m, xyz2hfc.m, anas2mat.m, ang2cgsppm.m, axrh2mat.m, castep2nqi.m, cgsppm2ang.m, dictum.m, dihedral.m, eeqq2nqi.m, frac2cart.m, g2freq.m, gauss2mhz.m, ham2nqi.m, hartree2joule.m, hz2icm.m, hz2ppm.m, ias2mat.m, mat2axrh.m, mat2ias.m, mhz2gauss.m, mt2hz.m, offsetof.m, ppm2hz.m, spsk2mat.m, tsm2param.m, xyz2dd.m, zfs2mat.m, Kernel_utilities
Version 2.1, authors: Ilya Kuprov
