molframe_query/execution/
spatial.rs

1//! Boundary between query planning and spatial execution.
2
3use molframe_core::diagnostic::Diagnostic;
4use molframe_core::selection::AtomSelection;
5
6/// A fully planned geometric predicate.
7#[derive(Clone, Copy, Debug)]
8#[non_exhaustive]
9pub enum GeometricRequest<'a> {
10    /// Radius search around target atoms.
11    Within {
12        /// Atoms eligible for the result.
13        universe: &'a AtomSelection,
14        /// Centres of the radius search.
15        target: &'a AtomSelection,
16        /// Radius in ångström.
17        radius: f32,
18        /// Whether target atoms remain in the result.
19        include_target: bool,
20    },
21    /// Atoms further than a radius from every target.
22    Beyond {
23        /// Atoms eligible for the result.
24        universe: &'a AtomSelection,
25        /// Centres excluded around.
26        target: &'a AtomSelection,
27        /// Exclusion radius in ångström.
28        radius: f32,
29    },
30    /// Sphere around the target centre of geometry.
31    SphereZone {
32        /// Atoms eligible for the result.
33        universe: &'a AtomSelection,
34        /// Atoms defining the centre.
35        target: &'a AtomSelection,
36        /// Sphere radius in ångström.
37        radius: f32,
38    },
39    /// Spherical shell around the target centre of geometry.
40    SphereLayer {
41        /// Atoms eligible for the result.
42        universe: &'a AtomSelection,
43        /// Atoms defining the centre.
44        target: &'a AtomSelection,
45        /// Inclusive inner radius.
46        inner: f32,
47        /// Inclusive outer radius.
48        outer: f32,
49    },
50    /// Union of shells around each target atom.
51    IsoLayer {
52        /// Atoms eligible for the result.
53        universe: &'a AtomSelection,
54        /// Shell centres.
55        target: &'a AtomSelection,
56        /// Inclusive inner radius.
57        inner: f32,
58        /// Inclusive outer radius.
59        outer: f32,
60    },
61    /// Cylinder around the target centre and global z axis.
62    CylinderZone {
63        /// Atoms eligible for the result.
64        universe: &'a AtomSelection,
65        /// Atoms defining the centre.
66        target: &'a AtomSelection,
67        /// Radial cutoff.
68        radius: f32,
69        /// Maximum signed z displacement.
70        z_max: f32,
71        /// Minimum signed z displacement.
72        z_min: f32,
73    },
74    /// Cylindrical shell around the target centre and global z axis.
75    CylinderLayer {
76        /// Atoms eligible for the result.
77        universe: &'a AtomSelection,
78        /// Atoms defining the centre.
79        target: &'a AtomSelection,
80        /// Inclusive inner radial cutoff.
81        inner: f32,
82        /// Inclusive outer radial cutoff.
83        outer: f32,
84        /// Maximum signed z displacement.
85        z_max: f32,
86        /// Minimum signed z displacement.
87        z_min: f32,
88    },
89    /// Sphere around an absolute Cartesian point.
90    Point {
91        /// Atoms eligible for the result.
92        universe: &'a AtomSelection,
93        /// Cartesian centre in ångström.
94        point: [f32; 3],
95        /// Sphere radius in ångström.
96        radius: f32,
97    },
98}
99
100/// Executes geometric plan nodes without making the query crate depend on a
101/// particular spatial index implementation.
102pub trait SpatialResolver {
103    /// Evaluates one planned predicate.
104    ///
105    /// # Errors
106    ///
107    /// Returns a diagnostic when periodicity, coordinates or parameters make
108    /// the operation undefined.
109    fn resolve(&self, request: GeometricRequest<'_>) -> Result<AtomSelection, Diagnostic>;
110}
molframe_query/execution/spatial.rs

molframe_query/execution/
spatial.rs
