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Propagate Distance Error

propagate_distance_error.Rd

Calculates the standard uncertainty for each interatomic distance.

Usage

propagate_distance_error(bonded_pairs, atomic_coordinates, unit_cell_metrics)

Arguments

bonded_pairs

Data.table of bonded atoms with their distances.

atomic_coordinates

Data.table with fractional coordinates and errors.

unit_cell_metrics

Data.table with unit cell parameters and errors.

Value

The input bonded_pairs data.table with a new 'DistanceError' column.

See also

Other error propagators: propagate_angle_error()

Examples

bp <- data.table::data.table(Atom1 = "Si1", Atom2 = "O1_1", Distance = 1.6,
                             DeltaX = 0.1, DeltaY = 0.1, DeltaZ = 0)
ac <- data.table::data.table(Label = c("Si1", "O1"),
                             x_error = c(0.01, 0.01),
                             y_error = c(0.01, 0.01),
                             z_error = c(0.01, 0.01))
uc <- data.table::data.table(`_cell_length_a` = 10, `_cell_length_a_error` = 0.1,
                             `_cell_length_b` = 10, `_cell_length_b_error` = 0.1,
                             `_cell_length_c` = 10, `_cell_length_c_error` = 0.1,
                             `_cell_angle_alpha` = 90, `_cell_angle_alpha_error` = 0,
                             `_cell_angle_beta` = 90, `_cell_angle_beta_error` = 0,
                             `_cell_angle_gamma` = 90, `_cell_angle_gamma_error` = 0)
propagate_distance_error(bp, ac, uc)
#> Key: <Atom1, Atom2, Distance>
#>     Atom1  Atom2 Distance DeltaX DeltaY DeltaZ DistanceError
#>    <char> <char>    <num>  <num>  <num>  <num>         <num>
#> 1:    Si1   O1_1      1.6    0.1    0.1      0     0.1253121