readcon_db/
export_xyz.rs

1//! Extended-XYZ writer for optional on-disk handoff (no ASE).
2//! Prefer CON + readcon-core; chemfiles ingress for XYZ *input*.
3
4use std::io::{self, Write};
5
6use readcon_core::types::ConFrame;
7
8/// Write one frame as ASE-compatible extxyz (Lattice, Properties, energy/forces in info/arrays).
9pub fn write_frame_extxyz<W: Write>(
10    w: &mut W,
11    frame: &ConFrame,
12    energy_key: &str,
13) -> io::Result<()> {
14    let n = frame.atom_data.len();
15    writeln!(w, "{n}")?;
16
17    let e = crate::export_h5md::edges33_from_header(&frame.header);
18    let lattice = format!(
19        "{:.10} {:.10} {:.10} {:.10} {:.10} {:.10} {:.10} {:.10} {:.10}",
20        e[0], e[1], e[2], e[3], e[4], e[5], e[6], e[7], e[8]
21    );
22
23    let mut energy = None;
24    if let Some(v) = frame.header.metadata.get("energy") {
25        if let Some(f) = v.as_f64() {
26            energy = Some(f);
27        } else if let Some(s) = v.as_str() {
28            energy = s.parse().ok();
29        }
30    }
31
32    let has_forces = frame.atom_data.iter().any(|a| a.force.is_some());
33    let props = if has_forces {
34        "species:S:1:pos:R:3:forces:R:3"
35    } else {
36        "species:S:1:pos:R:3"
37    };
38
39    let pbc = frame.header.pbc().unwrap_or([true, true, true]);
40    let tf = |b: bool| if b { "T" } else { "F" };
41    write!(
42        w,
43        "Lattice=\"{lattice}\" Properties={props} pbc=\"{} {} {}\"",
44        tf(pbc[0]),
45        tf(pbc[1]),
46        tf(pbc[2])
47    )?;
48    if let Some(e) = energy {
49        write!(w, " {energy_key}={e:.10}")?;
50    }
51    writeln!(w)?;
52
53    for a in &frame.atom_data {
54        write!(
55            w,
56            "{:<2} {:16.10} {:16.10} {:16.10}",
57            a.symbol, a.x, a.y, a.z
58        )?;
59        if has_forces {
60            let f = a.force.unwrap_or([0.0; 3]);
61            write!(w, " {:16.10} {:16.10} {:16.10}", f[0], f[1], f[2])?;
62        }
63        writeln!(w)?;
64    }
65    Ok(())
66}
67
68pub fn write_frames_extxyz<W: Write>(
69    w: &mut W,
70    frames: &[ConFrame],
71    energy_key: &str,
72) -> io::Result<()> {
73    for fr in frames {
74        write_frame_extxyz(w, fr, energy_key)?;
75    }
76    Ok(())
77}
readcon_db/export_xyz.rs

readcon_db/
export_xyz.rs
