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#![deny(missing_docs)]
#![warn(trivial_casts, unused_import_braces, variant_size_differences)]
#![warn(unused_qualifications, unused_results)]
#![warn(clippy::all, clippy::pedantic)]
#![allow(clippy::needless_return, clippy::module_name_repetitions)]
#![allow(clippy::must_use_candidate, clippy::wildcard_imports)]
#![cfg_attr(test, allow(clippy::float_cmp, clippy::unreadable_literal, clippy::shadow_unrelated))]
#![doc(test(attr(deny(warnings))))]
#![doc(test(attr(allow(unused_variables))))]
#[cfg(test)]
#[macro_use]
extern crate approx;
extern crate chemfiles_sys;
use chemfiles_sys::{chfl_add_configuration, chfl_version};
mod strings;
mod errors;
pub use errors::{Error, Status};
pub use errors::set_warning_callback;
mod atom;
pub use atom::Atom;
pub use atom::AtomRef;
pub use atom::AtomMut;
mod cell;
pub use cell::UnitCell;
pub use cell::UnitCellRef;
pub use cell::UnitCellMut;
pub use cell::CellShape;
mod residue;
pub use residue::Residue;
pub use residue::ResidueRef;
mod topology;
pub use topology::Topology;
pub use topology::TopologyRef;
pub use topology::BondOrder;
mod frame;
pub use frame::Frame;
mod trajectory;
pub use trajectory::Trajectory;
mod selection;
pub use selection::{Match, Selection};
mod property;
pub use property::Property;
pub use property::PropertiesIter;
mod metadata;
pub use metadata::{FormatMetadata, formats_list};
pub fn version() -> String {
unsafe { strings::from_c(chfl_version()) }
}
pub fn add_configuration<S>(path: S) -> Result<(), Error>
where
S: AsRef<str>,
{
let buffer = strings::to_c(path.as_ref());
unsafe {
errors::check(chfl_add_configuration(buffer.as_ptr()))
}
}
#[cfg(test)]
mod tests {
#[test]
fn version() {
assert!(!crate::version().is_empty());
assert!(crate::version().starts_with("0.10"));
}
}
#[cfg(test)]
fn assert_vector3d_eq(lhs: &[f64; 3], rhs: &[f64; 3], eps: f64) {
lhs.iter()
.zip(rhs)
.for_each(|(l, r)| assert_ulps_eq!(l, r, epsilon = eps));
}