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//! Shared RDKit conformer-ID selection.
use crate::Conformer3D;
pub(crate) fn resolve_3d_conformer_index(conformers: &[Conformer3D], id: i64) -> Option<usize> {
// BEGIN RDKIT CPP FUNCTION RDKit::ROMol::getConformer (ROMol.cpp)
// RDKit✔️✔️: if (d_confs.size() == 0) {
// RDKit✔️✔️: throw ConformerException("No conformations available on the molecule");
// RDKit✔️✔️: }
// RDKit✔️✔️: if (id < 0) {
// RDKit✔️✔️: return *(d_confs.front());
// RDKit✔️✔️: }
// RDKit✔️✔️: auto cid = (unsigned int)id;
// RDKit✔️✔️: for (auto conf : d_confs) {
// RDKit✔️✔️: if (conf->getId() == cid) { return *conf; }
// RDKit✔️✔️: }
// END RDKIT CPP FUNCTION RDKit::ROMol::getConformer
if conformers.is_empty() {
return None;
}
if id < 0 {
return Some(0);
}
let requested = usize::try_from(id).ok()?;
conformers
.iter()
.position(|conformer| conformer.id() == requested)
}
#[cfg(test)]
mod tests {
use super::*;
#[test]
fn negative_ids_select_first_and_sparse_ids_use_stored_identity() {
let conformers = [
Conformer3D::new(7, vec![], true),
Conformer3D::new(17, vec![], true),
];
assert_eq!(resolve_3d_conformer_index(&conformers, -9), Some(0));
assert_eq!(resolve_3d_conformer_index(&conformers, 17), Some(1));
assert_eq!(resolve_3d_conformer_index(&conformers, 1), None);
assert_eq!(resolve_3d_conformer_index(&[], -1), None);
}
}