Calculate Weighted Average Network Bond Distance

Computes a single, representative bond length for a specified atomic network. This function precisely implements the validated logic that accounts for site multiplicity and occupancy of the central atoms.

Usage

calculate_weighted_average_network_distance(
  distances,
  atomic_coordinates,
  wyckoff_symbols
)

Arguments

distances

A data.table of interatomic distances filtered to include only bonded pairs (e.g., from minimum_distance).

atomic_coordinates

A data.table of asymmetric atoms from extract_atomic_coordinates.

wyckoff_symbols

A character vector of Wyckoff symbols defining the atomic network (e.g., c("6c", "16i", "24k")). Must be the full symbol.

Value

A single numeric value representing the weighted average bond distance.

See also

Other post-processing: filter_ghost_distances(), set_radii_data()

Examples

dists <- data.table::data.table(Atom1 = "Si1", Atom2 = "O1", Distance = 1.6)
ac <- data.table::data.table(Label = c("Si1", "O1"),
                             WyckoffMultiplicity = c(4, 4),
                             WyckoffSymbol = c("c", "c"),
                             Occupancy = c(1, 1))
calculate_weighted_average_network_distance(dists, ac, wyckoff_symbols = "4c")
#> [1] 1.6