groan_rs 0.11.3

Gromacs Analysis Library for Rust
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43

// Released under MIT License.
// Copyright (c) 2023-2025 Ladislav Bartos

//! Implementation of functions for reading and writing various structure, trajectory, and auxiliary files.

use crate::structures::atom::Atom;

#[cfg(feature = "chemfiles")]
pub mod chemfiles;
pub mod gro_io;
pub mod ndx_io;
pub mod pdb_io;
pub mod pqr_io;
pub mod tpr_io;
#[cfg(any(feature = "molly", not(feature = "no-xdrfile")))]
pub mod traj_cat;
pub mod traj_read;
pub mod traj_write;
#[cfg(not(feature = "no-xdrfile"))]
pub mod trr_io;
#[cfg(not(feature = "no-xdrfile"))]
mod xdrfile;
#[cfg(any(feature = "molly", not(feature = "no-xdrfile")))]
pub mod xtc_io;

/// Check that no coordinate of any atom is smaller than `min_limit` or higher than `max_limit`.
/// This has to be done before writing the atoms into an output, otherwise a partial output could be writen.
/// Returns `true` if all coordinates are in the supported range (or undefined). Otherwise returns `false`.
fn check_coordinate_sizes<'a>(
    mut atoms: impl Iterator<Item = &'a Atom>,
    min_limit: f32,
    max_limit: f32,
) -> bool {
    atoms.all(|atom| {
        if let Some(pos) = atom.get_position() {
            [pos.x, pos.y, pos.z]
                .into_iter()
                .all(|coor| coor >= min_limit && coor <= max_limit)
        } else {
            true
        }
    })
}