Filter Distances by Element Symbols

Removes any distance pair where at least one of the atoms corresponds to a specified list of element symbols.

Usage

filter_by_elements(distances, atomic_coordinates, elements_to_exclude)

Arguments

distances

A data.table of interatomic distances.

atomic_coordinates

A data.table of atomic coordinates.

elements_to_exclude

A character vector of element symbols to exclude.

Value

A data.table of distances with the specified elements removed.

See also

Other property calculators: calculate_angles(), calculate_distances(), calculate_neighbor_counts(), calculate_weighted_neighbor_counts(), filter_atoms_by_symbol(), filter_by_wyckoff_symbol()

Examples

dists <- data.table::data.table(Atom1 = "Si1_1_0_0", Atom2 = "O1_1_0_0", Distance = 1.6)
ac <- data.table::data.table(Label = c("Si1", "O1"))
filter_by_elements(dists, ac, elements_to_exclude = "O")
#> Empty data.table (0 rows and 3 cols): Atom1,Atom2,Distance