remove shuffling

openfold/utils/loss.py

@@ -1677,7 +1677,7 @@ def chain_center_of_mass_loss(
 # #
 def kabsch_rotation(P, Q):
     """
-    Use scipy.spatial package to calculate best rotation that minimises
+    Use procrustes package to calculate best rotation that minimises
     the RMSD betwee P and Q
 
     The optimal rotation matrix was calculated using 
@@ -1755,19 +1755,6 @@ def compute_rmsd(
     msd = torch.nan_to_num(msd, nan=1e8)
     return torch.sqrt(msd + eps)
 
-def kabsch_rmsd(
-    true_atom_pos: torch.Tensor,
-    pred_atom_pos: torch.Tensor,
-    atom_mask: torch.Tensor,
-):
-    r, x = get_optimal_transform(
-        true_atom_pos,
-        pred_atom_pos,
-        atom_mask,
-    )
-    aligned_true_atom_pos = true_atom_pos @ r + x
-    return compute_rmsd(aligned_true_atom_pos, pred_atom_pos, atom_mask)
-
 
 def get_least_asym_entity_or_longest_length(batch):
     """
@@ -1802,6 +1789,11 @@ def get_least_asym_entity_or_longest_length(batch):
         least_asym_entities = random.choice(least_asym_entities)
     assert len(least_asym_entities)==1
     best_pred_asym = torch.unique(batch["asym_id"][batch["entity_id"] == least_asym_entities[0]])
+    
+    # If there is more than one chain in the predicted output that has the same sequence
+    # as the chosen ground truth anchor, then randomly picke one
+    if len(best_pred_asym) > 1:
+        best_pred_asym = random.choice(best_pred_asym)
     return least_asym_entities[0], best_pred_asym
 
 
@@ -2032,65 +2024,49 @@ class AlphaFoldMultimerLoss(AlphaFoldLoss):
             per_asym_residue_index[int(cur_asym_id)] = batch["residue_index"][asym_mask]
 
         anchor_gt_asym, anchor_pred_asym = get_least_asym_entity_or_longest_length(batch)
-        print(f"anchor_gt_asym is chosen to be: {anchor_gt_asym}")
+        print(f"anchor_gt_asym is : {anchor_gt_asym} and anchor_pred_asym is {anchor_pred_asym}")
         anchor_gt_idx = int(anchor_gt_asym) - 1
 
-        best_rmsd = 1e20
-        best_labels = None
-
         unique_entity_ids = torch.unique(batch["entity_id"])
         entity_2_asym_list = {}
         for cur_ent_id in unique_entity_ids:
             ent_mask = batch["entity_id"] == cur_ent_id
             cur_asym_id = torch.unique(batch["asym_id"][ent_mask])
             entity_2_asym_list[int(cur_ent_id)] = cur_asym_id
-        for cur_asym_id in anchor_pred_asym:
-            asym_mask = (batch["asym_id"] == cur_asym_id).bool()
-            anchor_residue_idx = per_asym_residue_index[int(cur_asym_id)]
-
-            anchor_true_pos = true_ca_poses[anchor_gt_idx][anchor_residue_idx] 
-            anchor_pred_pos = pred_ca_pos[asym_mask]
-            anchor_true_mask = true_ca_masks[anchor_gt_idx][anchor_residue_idx]
-            anchor_pred_mask = pred_ca_mask[asym_mask]
-            r, x = get_optimal_transform(
-                anchor_true_pos,
-                anchor_pred_pos,
-                (anchor_true_mask.to('cpu') * anchor_pred_mask.to('cpu')).bool(),
+        asym_mask = (batch["asym_id"] == anchor_pred_asym).bool()
+        anchor_residue_idx = per_asym_residue_index[int(anchor_pred_asym)]
+
+        anchor_true_pos = true_ca_poses[anchor_gt_idx][anchor_residue_idx] 
+        anchor_pred_pos = pred_ca_pos[asym_mask]
+        anchor_true_mask = true_ca_masks[anchor_gt_idx][anchor_residue_idx]
+        anchor_pred_mask = pred_ca_mask[asym_mask]
+        r, x = get_optimal_transform(
+            anchor_true_pos,
+            anchor_pred_pos,
+            (anchor_true_mask.to('cpu') * anchor_pred_mask.to('cpu')).bool(),
+        )
+    
+        aligned_true_ca_poses = [ca.to('cpu') @ r.to('cpu') + x.to('cpu') for ca in true_ca_poses]  # apply transforms
+        align = greedy_align(
+                batch,
+                per_asym_residue_index,
+                unique_asym_ids ,
+                entity_2_asym_list,
+                pred_ca_pos,
+                pred_ca_mask,
+                aligned_true_ca_poses,
+                true_ca_masks,
             )
-        
-            aligned_true_ca_poses = [ca.to('cpu') @ r.to('cpu') + x.to('cpu') for ca in true_ca_poses]  # apply transforms
-            for _ in range(shuffle_times):
-                shuffle_idx = torch.randperm(
-                    unique_asym_ids.shape[0], device=unique_asym_ids.device
-                )
-                shuffled_asym_ids = unique_asym_ids[shuffle_idx]
-                align = greedy_align(
-                    batch,
-                    per_asym_residue_index,
-                    shuffled_asym_ids,
-                    entity_2_asym_list,
-                    pred_ca_pos,
-                    pred_ca_mask,
-                    aligned_true_ca_poses,
-                    true_ca_masks,
-                )
-                merged_labels = merge_labels(
-                    batch,
-                    per_asym_residue_index,
-                    labels,
-                    align,
-                )
-                rmsd = kabsch_rmsd(
-                    merged_labels["all_atom_positions"][..., ca_idx, :].to('cpu') @ r.to('cpu') + x.to('cpu'),
-                    pred_ca_pos,
-                    (pred_ca_mask.to('cpu') * merged_labels["all_atom_mask"][..., ca_idx].to('cpu')).bool(),
-                )
-
-                if rmsd < best_rmsd:
-                    best_rmsd = rmsd
-                    best_labels = merged_labels
-            print(f"finished shuffling and final align is {align}")
-        return best_labels
+        merged_labels = merge_labels(
+            batch,
+            per_asym_residue_index,
+            labels,
+            align,
+        )
+            
+        print(f"finished multi-chain permutation and final align is {align}")
+                
+        return merged_labels
 
     def forward(self,out,batch,_return_breakdown=False):
         """