molframe_core/structure/
disorder_checked.rs

1//! Altloc resolution for callers that cannot carry a refusal.
2
3use super::Structure;
4use crate::contract::AnalysisPolicy;
5use crate::diagnostic::{Code, Diagnostic};
6use crate::selection::AtomSelection;
7
8impl Structure {
9    /// The atoms an altloc policy selects, with the findings that came with them.
10    ///
11    /// For callers that cannot do anything with a refusal: it becomes the
12    /// diagnostic that explains it. Code that can carry an indeterminate result
13    /// should use [`Structure::resolve_altlocs`] and keep the outcome.
14    ///
15    /// # Errors
16    ///
17    /// Returns the first finding, or [`Code::E3001`], when the policy selects
18    /// no consistent set of atoms.
19    pub fn resolved_atoms(
20        &self,
21        policy: &AnalysisPolicy,
22    ) -> Result<(AtomSelection, Vec<Diagnostic>), Diagnostic> {
23        let resolution = self.resolve_altlocs(policy);
24        let warnings = resolution.warnings.clone();
25        resolution
26            .into_result()
27            .map(|atoms| (atoms, warnings.clone()))
28            .map_err(|_| match warnings.into_iter().next() {
29                Some(finding) => finding,
30                None => Diagnostic::new(Code::E3001),
31            })
32    }
33}
molframe_core/structure/disorder_checked.rs

molframe_core/structure/
disorder_checked.rs
