Shortest path now runs on muticore

mdpath/src/graph.py

@@ -18,6 +18,8 @@
 from scipy.spatial import cKDTree
 from Bio import PDB
 from typing import Tuple, List
+from multiprocessing import Pool
+from tqdm import tqdm
 from mdpath.src.structure import StructureCalculations
 
 
@@ -174,3 +176,50 @@ def collect_path_total_weights(self, df_distant_residues: pd.DataFrame) -> list:
             except nx.NetworkXNoPath:
                 continue
         return path_total_weights
+
+    def calc_path_weight(self, residue_pair: tuple) -> tuple:
+        """Calculates the shortest path and total weight for a single residue pair.
+
+        Args:
+            residue_pair (tuple): Tuple of (Residue1, Residue2).
+
+        Returns:
+            tuple | None: (shortest_path, total_weight) or None if no path exists.
+        """
+        res1, res2 = residue_pair
+        try:
+            shortest_path, total_weight = self.max_weight_shortest_path(res1, res2)
+            return (shortest_path, total_weight)
+        except nx.NetworkXNoPath:
+            return None
+
+    def collect_path_total_weights_parallel(
+        self, df_distant_residues: pd.DataFrame, num_parallel_processes: int
+    ) -> list:
+        """Parallel wrapper to collect the shortest path and total weight between distant residues.
+
+        Args:
+            df_distant_residues (pd.DataFrame): DataFrame with distant residues (columns: Residue1, Residue2).
+
+            num_parallel_processes (int): Number of parallel processes.
+
+        Returns:
+            path_total_weights (list): List of tuples with the shortest path and total weight between distant residues.
+        """
+        residue_pairs = [
+            (row["Residue1"], row["Residue2"])
+            for _, row in df_distant_residues.iterrows()
+        ]
+        path_total_weights = []
+        with Pool(processes=num_parallel_processes) as pool:
+            with tqdm(
+                total=len(residue_pairs),
+                ascii=True,
+                desc="\033[1mCalculating path total weights\033[0m",
+            ) as pbar:
+                results = pool.imap_unordered(self.calc_path_weight, residue_pairs)
+                for result in results:
+                    if result is not None:
+                        path_total_weights.append(result)
+                    pbar.update(1)
+        return path_total_weights