Calculate Bond Angles

Calculates all bond angles centered on each atom, formed by pairs of its bonded neighbors.

Usage

calculate_angles(
  bonded_pairs,
  atomic_coordinates,
  expanded_coords,
  unit_cell_metrics
)

Arguments

bonded_pairs

Data.table of bonded atoms.

atomic_coordinates

Data.table of asymmetric atom coordinates.

expanded_coords

Data.table of supercell atom coordinates.

unit_cell_metrics

Data.table with unit cell parameters.

Value

A data.table of all unique bond angles.

See also

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

Examples

bp <- data.table::data.table(Atom1 = c("Si1", "Si1"), Atom2 = c("O1", "O2"))
ac <- data.table::data.table(Label = "Si1", x_a = 0, y_b = 0, z_c = 0)
ec <- data.table::data.table(Label = c("O1", "O2"),
                             x_a = c(1, 0), y_b = c(0, 1), z_c = c(0, 0))
uc <- data.table::data.table(`_cell_length_a` = 10, `_cell_length_b` = 10,
                             `_cell_length_c` = 10, `_cell_angle_alpha` = 90,
                             `_cell_angle_beta` = 90, `_cell_angle_gamma` = 90)
calculate_angles(bp, ac, ec, uc)
#> Key: <CentralAtom>
#>    CentralAtom Neighbor1 Neighbor2 Angle
#>         <char>    <char>    <char> <num>
#> 1:         Si1        O1        O2    90