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Ladme committed Jan 13, 2024
1 parent 1c24682 commit 47916f8
Showing 1 changed file with 6 additions and 3 deletions.
9 changes: 6 additions & 3 deletions src/system/utility.rs
Original file line number Diff line number Diff line change
Expand Up @@ -129,7 +129,7 @@ impl System {
/// In other words, this function performs an operation commonly called 'centering'.
/// As this function uses Bai-Breen method for calculating the center of geometry in periodic systems,
/// the reference group can be of any size and atom distribution.
///
///
/// Unlike `System::atoms_center`, this function uses center of *mass* of the reference group,
/// instead of center of geometry.
///
Expand Down Expand Up @@ -174,7 +174,7 @@ impl System {
box_center.z - reference_com.z,
]
.into();

shift.filter(dimension);
match self.atoms_translate(&shift) {
Ok(_) => Ok(()),
Expand All @@ -188,7 +188,10 @@ impl System {
#[cfg(test)]
mod tests {
use super::*;
use crate::{errors::{PositionError, SimBoxError, MassError}, structures::element::Elements};
use crate::{
errors::{MassError, PositionError, SimBoxError},
structures::element::Elements,
};
use float_cmp::assert_approx_eq;
use std::path::Path;

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