Spherical cell list

hoomd-manifold/src/sphere.rs

@@ -53,7 +53,7 @@ impl<const N: usize> Spherical<N> {
     #[inline]
     #[must_use]
     pub fn from_cartesian_coordinates(point: Cartesian<N>) -> Spherical<N> {
-        let rad = point.norm();
+        let rad = point.norm_squared();
         assert_relative_eq!(rad, 1.0_f64, epsilon = 1e-6);
         Spherical { point }
     }

hoomd-mc/src/hypercuboid.rs

@@ -19,7 +19,8 @@ use serde_with::serde_as;
 use std::array;
 
 use hoomd_geometry::shape::Hypercuboid;
-use hoomd_microstate::boundary::{Closed, Periodic};
+use hoomd_manifold::Spherical;
+use hoomd_microstate::boundary::{Closed, ClosedSpherical, Periodic};
 use hoomd_utility::valid::PositiveReal;
 use hoomd_vector::Cartesian;
 
@@ -136,6 +137,23 @@ impl<const N: usize> Checkerboard<Cartesian<N>> for HypercuboidCheckerboard<N> {
     }
 }
 
+impl<const N: usize> Checkerboard<Spherical<N>> for HypercuboidCheckerboard<N> {
+    #[inline]
+    fn point_to_space_index(&self, point: &Spherical<N>) -> Option<usize> {
+        <Self as Checkerboard<Cartesian<N>>>::point_to_space_index(self, &Cartesian::from(*point.coordinates()))
+    }
+
+    #[inline]
+    fn space_indices_by_color(&self) -> &[Vec<usize>] {
+        <Self as Checkerboard<Cartesian<N>>>::space_indices_by_color(self)
+    }
+
+    #[inline]
+    fn num_spaces(&self) -> usize {
+        <Self as Checkerboard<Cartesian<N>>>::num_spaces(self)
+    }
+}
+
 impl<const N: usize> HypercuboidCheckerboard<N> {
     /// Collapse a multi-dimensional index to a single value in `[0, num_spaces]`.
     #[inline]
@@ -366,6 +384,38 @@ impl<const N: usize> Cover<Cartesian<N>> for Periodic<Hypercuboid<N>> {
     }
 }
 
+impl<const N: usize> Cover<Spherical<N>> for ClosedSpherical<N> {
+    type Checkerboard = HypercuboidCheckerboard<N>;
+    #[inline]
+    fn cover<R: Rng + ?Sized>(
+        &self,
+        rng: &mut R,
+        interaction_range: PositiveReal,
+    ) -> Self::Checkerboard {
+        HypercuboidCheckerboard::new(
+            rng,
+            interaction_range,
+            [2.0.try_into().expect("hard-coded positive number"); N],
+            [false; N],
+        )
+    }
+
+    #[inline]
+    fn cover_into<R: Rng + ?Sized>(
+        &self,
+        checkerboard: &mut Self::Checkerboard,
+        rng: &mut R,
+        interaction_range: PositiveReal,
+    ) {
+        checkerboard.update(
+            rng,
+            interaction_range,
+            [2.0.try_into().expect("hard-coded positive number"); N],
+            [false; N],
+        );
+    }
+}
+
 #[cfg(test)]
 mod tests {
     use assert2::{assert, check};

hoomd-microstate/src/boundary.rs

@@ -24,10 +24,12 @@ use arrayvec::ArrayVec;
 use thiserror::Error;
 
 mod closed;
+mod closed_spherical;
 mod open;
 mod periodic;
 
 pub use closed::Closed;
+pub use closed_spherical::ClosedSpherical;
 pub use open::Open;
 pub use periodic::Periodic;
 

hoomd-microstate/src/boundary/closed_spherical.rs

@@ -0,0 +1,63 @@
+// Copyright (c) 2024-2026 The Regents of the University of Michigan.
+// Part of hoomd-rs, released under the BSD 3-Clause License.
+
+//! Implement `ClosedSpherical`
+
+use arrayvec::ArrayVec;
+use serde::{Deserialize, Serialize};
+
+use super::{Error, GenerateGhosts, MAX_GHOSTS, Wrap};
+use crate::property::Position;
+use hoomd_manifold::Spherical;
+
+/// [`ClosedSpherical<N>`] implements a hypercubic box enclosing a unit-radius
+/// $`(N-1)`$-sphere. Use `ClosedSpherical` alongside [`SphericalVecCell`] to
+/// implement [`ParallelSweep`] for [`Spherical`] bodies. `ClosedSpherical` is
+/// otherwise functionally identical to using [`Open`] for [`Spherical`]
+/// simulations.
+///
+/// # Example
+/// ```
+/// use hoomd_microstate::boundary::ClosedSpherical;
+///
+/// # fn main() -> Result<(), Box<dyn std::error::Error>> {
+/// let closed_spherical: ClosedSpherical<3> = ClosedSpherical {};
+/// # Ok(())
+/// # }
+/// ```
+///
+/// Similar to [`Closed`], `ClosedSpherical` does not wrap bodies and sites,
+/// nor does it generate ghost sites. However, unlike [`Closed`],
+/// `ClosedSpherical` does not implement `IsPointInside`, `MapPoint`,
+/// `Scale`, or `Volume`, as these methods are unrelated to the boundary
+/// conditions for `Spherical` simulations.
+///
+/// [`SphericalVecCell`]: hoomd_spatial::SphericalVecCell;
+/// [`ParallelSweep`]: hoomd_mc::ParallelSweep;
+/// [`Spherical`]: hoomd_manifold::Spherical;
+#[derive(Clone, Debug, PartialEq, Serialize, Deserialize)]
+pub struct ClosedSpherical<const N: usize> {}
+
+impl<BS, const N: usize> Wrap<BS> for ClosedSpherical<N>
+where
+    BS: Position<Position = Spherical<N>>,
+{
+    #[inline]
+    fn wrap(&self, properties: BS) -> Result<BS, Error> {
+        Ok(properties)
+    }
+}
+
+impl<S, const N: usize> GenerateGhosts<S> for ClosedSpherical<N>
+where
+    S: Default,
+{
+    #[inline]
+    fn maximum_interaction_range(&self) -> f64 {
+        std::f64::consts::PI
+    }
+    #[inline]
+    fn generate_ghosts(&self, _site_properties: &S) -> ArrayVec<S, MAX_GHOSTS> {
+        ArrayVec::new()
+    }
+}

hoomd-spatial/Cargo.toml

@@ -23,10 +23,12 @@ rustc-hash.workspace = true
 serde.workspace = true
 serde_with.workspace = true
 
+hoomd-manifold.workspace = true
 hoomd-vector.workspace = true
 hoomd-utility.workspace = true
 
 [dev-dependencies]
+approxim.workspace = true
 assert2.workspace = true
 rand.workspace = true
 rstest.workspace = true

hoomd-spatial/src/lib.rs

@@ -41,10 +41,12 @@ use hoomd_utility::valid::PositiveReal;
 
 mod all_pairs;
 mod hash_cell;
+mod spherical_vec_cell;
 mod vec_cell;
 
 pub use all_pairs::AllPairs;
 pub use hash_cell::{HashCell, HashCellBuilder};
+pub use spherical_vec_cell::{SphericalVecCell, SphericalVecCellBuilder};
 pub use vec_cell::{VecCell, VecCellBuilder};
 
 /// Allow incremental updates to points in the spatial data.