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Set or Reset a Custom Atomic Radii Table

set_radii_data.Rd

Allows the user to provide their own table of atomic radii for the current R session. This custom table will be used by functions like filter_ghost_distances.

Usage

set_radii_data(radii_data = NULL)

Arguments

radii_data

A data.table or data.frame containing the custom radii data, or NULL to reset to the package default.

Value

Invisibly returns NULL. A message is printed to the console confirming the action.

Details

The provided data.table or data.frame must contain at least three columns:

  • Symbol (character): The chemical symbol of the element (e.g., "Si").

  • Radius (numeric): The atomic radius in Angstroms (Å).

  • Type (character): A descriptor for the radius type (e.g., "covalent", "ionic").

This allows for storing multiple types of radii in the same table, which can be selected using the radii_type argument in relevant functions.

To revert to using the package's default radii table, call the function with NULL or without any arguments.

See also

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

Examples

# 1. Create a custom radii table with both covalent and ionic radii
my_radii <- data.table::data.table(
  Symbol = c("Si", "O", "O"),
  Radius = c(1.11, 0.66, 1.40),
  Type   = c("covalent", "covalent", "ionic")
)

# 2. Set this table for the current session
set_radii_data(my_radii)
#> Custom radii table has been set for the current R session.

# 3. Reset to the package's default covalent radii table
set_radii_data(NULL)
#> Session radii data reset to package default.