finished constructing AlphaFoldMultimerLoss and other necessary changes in the losses calculations

openfold/utils/loss.py

@@ -737,7 +737,11 @@ def tm_loss(
     eps=1e-8,
     **kwargs,
 ):
+    # first check whether this is a tensor_7 or tensor_4*4
+    if final_affine_tensor.shape[-1]==7:
         pred_affine = Rigid.from_tensor_7(final_affine_tensor)
+    elif final_affine_tensor.shape[-1]==4:
+        pred_affine = Rigid.from_tensor_4x4(final_affine_tensor)
     backbone_rigid = Rigid.from_tensor_4x4(backbone_rigid_tensor)
 
     def _points(affine):
@@ -1635,7 +1639,7 @@ def chain_center_of_mass_loss(
     asym_id: torch.Tensor,
     clamp_distance: float = -4.0,
     weight: float = 0.05,
-    eps: float = 1e-10
+    eps: float = 1e-10, **kwargs
 ) -> torch.Tensor:
     """
     Computes chain centre-of-mass loss. Implements section 2.5, eqn 1 in the Multimer paper.
@@ -1662,9 +1666,9 @@ def chain_center_of_mass_loss(
     all_atom_pred_pos = all_atom_pred_pos[..., ca_pos, :]
     all_atom_positions = all_atom_positions[..., ca_pos, :]
     all_atom_mask = all_atom_mask[..., ca_pos: (ca_pos + 1)]  # keep dim
-
     chains, _ = asym_id.unique(return_counts=True)
-    one_hot = torch.nn.functional.one_hot(asym_id, num_classes=chains.shape[0]).to(dtype=all_atom_mask.dtype)
+    one_hot = torch.nn.functional.one_hot(asym_id.to(torch.int64), 
+                                          num_classes=chains.shape[0]).to(dtype=all_atom_mask.dtype) # make sure asym_id dtype is int
     one_hot = one_hot * all_atom_mask
     chain_pos_mask = one_hot.transpose(-2, -1)
     chain_exists = torch.any(chain_pos_mask, dim=-1).float()
@@ -2012,6 +2016,10 @@ class AlphaFoldLoss(nn.Module):
         return cum_loss, losses
     
     def forward(self, out, batch, _return_breakdown=False):
+            if(not _return_breakdown):
+                cum_loss = self.loss(out,batch,_return_breakdown)
+                return cum_loss
+            else:
                 cum_loss,losses = self.loss(out,batch,_return_breakdown)
                 return cum_loss, losses
 
@@ -2120,11 +2128,14 @@ class AlphaFoldMultimerLoss(AlphaFoldLoss):
         # then permutate ground truth chains before calculating the loss
         permutated_labels = self.multi_chain_perm_align(out,features,labels)
         permutated_labels.pop('aatype')
-        logger.info("finished multi-chain permutation ")
         features.update(permutated_labels)
         move_to_cpu = lambda t: (t.to('cpu'))
         features = tensor_tree_map(move_to_cpu,features)
-        self.loss(out,features)
-        return permutated_labels
-        ## TODO next need to check how the ground truth label is used
-        #  in loss calculation. 
\ No newline at end of file
+        if (not _return_breakdown):
+            cum_loss = self.loss(out,features,_return_breakdown)
+            print(f"cum_loss: {cum_loss}")
+            return cum_loss
+        else:
+            cum_loss,losses = self.loss(out,features,_return_breakdown)
+            print(f"cum_loss: {cum_loss} losses: {losses}")
+            return cum_loss, losses
\ No newline at end of file