rust-sasa-python 0.2.4__tar.gz → 0.2.5__tar.gz

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Files changed (17) hide show
  1. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/Cargo.lock +1 -1
  2. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/Cargo.toml +1 -1
  3. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/PKG-INFO +1 -1
  4. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/src/lib.rs +3 -2
  5. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/.github/workflows/CI.yml +0 -0
  6. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/.gitignore +0 -0
  7. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/DOCS.md +0 -0
  8. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/LICENSE.md +0 -0
  9. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/README.md +0 -0
  10. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/example.cif +0 -0
  11. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/pyproject.toml +0 -0
  12. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/pytest.ini +0 -0
  13. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/rust_sasa_python.pyi +0 -0
  14. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/src/simd.rs +0 -0
  15. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/tests/__init__.py +0 -0
  16. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/tests/test_sasa.py +0 -0
  17. {rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/uv.lock +0 -0
{rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/Cargo.lock RENAMED
@@ -659,7 +659,7 @@ dependencies = [
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  [[package]]
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  name = "rust-sasa-python"
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- version = "0.2.4"
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+ version = "0.2.5"
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  dependencies = [
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  "nalgebra",
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  "pdbtbx",
{rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/Cargo.toml RENAMED
@@ -1,6 +1,6 @@
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  [package]
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  name = "rust-sasa-python"
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- version = "0.2.4"
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+ version = "0.2.5"
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  edition = "2024"
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  # See more keys and their definitions at https://doc.rust-lang.org/cargo/reference/manifest.html
{rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: rust-sasa-python
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- Version: 0.2.4
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+ Version: 0.2.5
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  Classifier: Programming Language :: Rust
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  Classifier: Programming Language :: Python :: Implementation :: CPython
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  Classifier: Programming Language :: Python :: Implementation :: PyPy
{rust_sasa_python-0.2.4 → rust_sasa_python-0.2.5}/src/lib.rs RENAMED
@@ -305,10 +305,11 @@ pub fn calculate_sasa_internal(
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  ) -> PyResult<Vec<f32>> {
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  let atoms: Vec<Atom> = atoms_in
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  .into_iter()
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- .map(|(pos, radius, index)| Atom {
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+ .enumerate()
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+ .map(|(index, (pos, radius, parent_id))| Atom {
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  position: Point3::new(pos.0, pos.1, pos.2),
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  id: index,
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- parent_id: None,
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+ parent_id: Some(parent_id as isize),
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  radius,
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  })
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  .collect();