rust-sasa-python 0.5.0__tar.gz → 0.7.0__tar.gz
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- rust_sasa_python-0.7.0/Cargo.lock +570 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/Cargo.toml +2 -3
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/PKG-INFO +1 -1
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/src/lib.rs +1 -2
- rust_sasa_python-0.5.0/Cargo.lock +0 -1128
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/.github/workflows/CI.yml +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/.gitignore +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/DOCS.md +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/LICENSE.md +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/README.md +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/example.cif +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/pyproject.toml +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/pytest.ini +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/rust_sasa_python.pyi +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/src/simd.rs +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/tests/__init__.py +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/tests/test_sasa.py +0 -0
- {rust_sasa_python-0.5.0 → rust_sasa_python-0.7.0}/uv.lock +0 -0
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checksum = "c7de7d73e1754487cb58364ee906a499937a0dfabd86bcb980fa99ec8c8fa2ce"
|
|
565
|
+
|
|
566
|
+
[[package]]
|
|
567
|
+
name = "version_check"
|
|
568
|
+
version = "0.9.5"
|
|
569
|
+
source = "registry+https://github.com/rust-lang/crates.io-index"
|
|
570
|
+
checksum = "0b928f33d975fc6ad9f86c8f283853ad26bdd5b10b7f1542aa2fa15e2289105a"
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
[package]
|
|
2
2
|
name = "rust-sasa-python"
|
|
3
|
-
version = "0.
|
|
3
|
+
version = "0.7.0"
|
|
4
4
|
edition = "2024"
|
|
5
5
|
readme = "README.md"
|
|
6
6
|
|
|
@@ -12,8 +12,7 @@ crate-type = ["cdylib"]
|
|
|
12
12
|
[dependencies]
|
|
13
13
|
pdbtbx = "0.12.0"
|
|
14
14
|
pyo3 = "0.25.1"
|
|
15
|
-
rust-sasa = "0.
|
|
16
|
-
nalgebra = "0.33.2"
|
|
15
|
+
rust-sasa = "0.9.0"
|
|
17
16
|
mimalloc = "0.1.47"
|
|
18
17
|
num-complex = "0.4.6"
|
|
19
18
|
pulp = "0.22.2"
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
Metadata-Version: 2.4
|
|
2
2
|
Name: rust-sasa-python
|
|
3
|
-
Version: 0.
|
|
3
|
+
Version: 0.7.0
|
|
4
4
|
Classifier: Programming Language :: Rust
|
|
5
5
|
Classifier: Programming Language :: Python :: Implementation :: CPython
|
|
6
6
|
Classifier: Programming Language :: Python :: Implementation :: PyPy
|
|
@@ -1,4 +1,3 @@
|
|
|
1
|
-
use nalgebra::Point3;
|
|
2
1
|
use pdbtbx;
|
|
3
2
|
use pyo3::exceptions::PyRuntimeError;
|
|
4
3
|
use pyo3::prelude::*;
|
|
@@ -372,7 +371,7 @@ pub fn calculate_sasa_internal(
|
|
|
372
371
|
.into_iter()
|
|
373
372
|
.enumerate()
|
|
374
373
|
.map(|(index, (pos, radius, parent_id))| Atom {
|
|
375
|
-
position:
|
|
374
|
+
position: [pos.0, pos.1, pos.2],
|
|
376
375
|
id: index,
|
|
377
376
|
parent_id: Some(parent_id as isize),
|
|
378
377
|
radius,
|