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Identify Atomic Bonds using Brunner's Method (Reciprocal)

brunner_nn_reciprocal.Rd

An alternative bonding detection method using the largest reciprocal gap. Matches pymatgen.analysis.local_env.BrunnerNNReciprocal.

Usage

brunner_nn_reciprocal(distances, tol = 0)

Arguments

distances

A data.table of interatomic distances.

tol

A small distance offset (default 0.0) to add to the cutoff.

Value

A data.table of bonded pairs.

References

Brunner, G. O. (1977). "A Definition of Coordination and Its Relevance in the Structure Types AlB2 and NiAs." Acta Crystallographica Section A, 33(1), 226–227. doi:10.1107/S0567739477000461

See also

Other bonding algorithms: crystal_nn(), econ_nn(), minimum_distance(), voronoi_nn()

Examples

dists <- data.table::data.table(Atom1 = c("A", "A"), Atom2 = c("B", "C"),
                                Distance = c(1.5, 2.5),
                                DeltaX = c(1, 0), DeltaY = c(0, 1), DeltaZ = c(0, 0))
brunner_nn_reciprocal(dists)
#>     Atom1  Atom2 Distance DeltaX DeltaY DeltaZ Weight
#>    <char> <char>    <num>  <num>  <num>  <num>  <num>
#> 1:      A      B      1.5      1      0      0      1