Fix bugs related to pAE (#310)

Author: qiaoqiaoLF

alphafold3_pytorch/alphafold3.py

@@ -7407,6 +7407,8 @@ def forward(
 
                 denoised_molecule_pos = denoised_atom_pos.gather(1, distogram_atom_coords_indices)
 
+                # get frames atom positions
+                
                 # three_atoms = einx.get_at('b [m] c, b n three -> three b n c', atom_pos, atom_indices_for_frame)
                 # pred_three_atoms = einx.get_at('b [m] c, b n three -> three b n c', denoised_atom_pos, atom_indices_for_frame)
 
@@ -7421,10 +7423,8 @@ def forward(
                 three_atoms = three_atom_pos.gather(2, atom_indices_for_frame)
                 pred_three_atoms = three_denoised_atom_pos.gather(2, atom_indices_for_frame)
 
-                # compute frames
-
-                frames, _ = self.rigid_from_three_points(three_atoms)
-                pred_frames, _ = self.rigid_from_three_points(pred_three_atoms)
+                frame_atoms = rearrange(three_atoms, "three b n c -> b n c three")
+                pred_frame_atoms = rearrange(pred_three_atoms, "three b n c -> b n c three")
 
                 # determine mask
                 # must be amino acid, nucleotide, or ligand with greater than 0 atoms
@@ -7436,8 +7436,8 @@ def forward(
                 align_error = self.compute_alignment_error(
                     denoised_molecule_pos,
                     molecule_pos,
-                    pred_frames,
-                    frames,
+                    pred_frame_atoms, # In the paragraph 2 of section 4.3.2, the Phi_i denotes the coordinates of these frame atoms rather than the rotation matrix.
+                    frame_atoms,
                     mask=align_error_mask,
                 )