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# Copyright 2021 AlQuraishi Laboratory
# Copyright 2021 DeepMind Technologies Limited
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import math
import numpy as np
import torch
import torch.nn as nn
from typing import Dict, Union
from dockformerpp.utils import protein
import dockformerpp.utils.residue_constants as rc
from dockformerpp.utils.geometry import rigid_matrix_vector, rotation_matrix, vector
from dockformerpp.utils.rigid_utils import Rotation, Rigid
from dockformerpp.utils.tensor_utils import (
batched_gather,
one_hot,
tree_map,
tensor_tree_map,
)
def pseudo_beta_fn(aatype, all_atom_positions, all_atom_masks):
# rc.restype_order["X"] defines a ligand, and the atom position used is the CA
is_gly_or_lig = (aatype == rc.restype_order["G"]) | (aatype == rc.restype_order["Z"])
ca_idx = rc.atom_order["CA"]
cb_idx = rc.atom_order["CB"]
pseudo_beta = torch.where(
is_gly_or_lig[..., None].expand(*((-1,) * len(is_gly_or_lig.shape)), 3),
all_atom_positions[..., ca_idx, :],
all_atom_positions[..., cb_idx, :],
)
if all_atom_masks is not None:
pseudo_beta_mask = torch.where(
is_gly_or_lig,
all_atom_masks[..., ca_idx],
all_atom_masks[..., cb_idx],
)
return pseudo_beta, pseudo_beta_mask
else:
return pseudo_beta
def atom14_to_atom37(atom14, batch):
atom37_data = batched_gather(
atom14,
batch["residx_atom37_to_atom14"],
dim=-2,
no_batch_dims=len(atom14.shape[:-2]),
)
atom37_data = atom37_data * batch["atom37_atom_exists"][..., None]
return atom37_data
def torsion_angles_to_frames(
r: Union[Rigid, rigid_matrix_vector.Rigid3Array],
alpha: torch.Tensor,
aatype: torch.Tensor,
rrgdf: torch.Tensor,
):
rigid_type = type(r)
# [*, N, 8, 4, 4]
default_4x4 = rrgdf[aatype, ...]
# [*, N, 8] transformations, i.e.
# One [*, N, 8, 3, 3] rotation matrix and
# One [*, N, 8, 3] translation matrix
default_r = rigid_type.from_tensor_4x4(default_4x4)
bb_rot = alpha.new_zeros((*((1,) * len(alpha.shape[:-1])), 2))
bb_rot[..., 1] = 1
# [*, N, 8, 2]
alpha = torch.cat(
[bb_rot.expand(*alpha.shape[:-2], -1, -1), alpha], dim=-2
)
# [*, N, 8, 3, 3]
# Produces rotation matrices of the form:
# [
# [1, 0 , 0 ],
# [0, a_2,-a_1],
# [0, a_1, a_2]
# ]
# This follows the original code rather than the supplement, which uses
# different indices.
all_rots = alpha.new_zeros(default_r.shape + (4, 4))
all_rots[..., 0, 0] = 1
all_rots[..., 1, 1] = alpha[..., 1]
all_rots[..., 1, 2] = -alpha[..., 0]
all_rots[..., 2, 1:3] = alpha
all_rots = rigid_type.from_tensor_4x4(all_rots)
all_frames = default_r.compose(all_rots)
chi2_frame_to_frame = all_frames[..., 5]
chi3_frame_to_frame = all_frames[..., 6]
chi4_frame_to_frame = all_frames[..., 7]
chi1_frame_to_bb = all_frames[..., 4]
chi2_frame_to_bb = chi1_frame_to_bb.compose(chi2_frame_to_frame)
chi3_frame_to_bb = chi2_frame_to_bb.compose(chi3_frame_to_frame)
chi4_frame_to_bb = chi3_frame_to_bb.compose(chi4_frame_to_frame)
all_frames_to_bb = rigid_type.cat(
[
all_frames[..., :5],
chi2_frame_to_bb.unsqueeze(-1),
chi3_frame_to_bb.unsqueeze(-1),
chi4_frame_to_bb.unsqueeze(-1),
],
dim=-1,
)
all_frames_to_global = r[..., None].compose(all_frames_to_bb)
return all_frames_to_global
def frames_and_literature_positions_to_atom14_pos(
r: Union[Rigid, rigid_matrix_vector.Rigid3Array],
aatype: torch.Tensor,
default_frames,
group_idx,
atom_mask,
lit_positions,
):
# [*, N, 14, 4, 4]
default_4x4 = default_frames[aatype, ...]
# [*, N, 14]
group_mask = group_idx[aatype, ...]
# [*, N, 14, 8]
group_mask = nn.functional.one_hot(
group_mask,
num_classes=default_frames.shape[-3],
)
# [*, N, 14, 8]
t_atoms_to_global = r[..., None, :] * group_mask
# [*, N, 14]
t_atoms_to_global = t_atoms_to_global.map_tensor_fn(
lambda x: torch.sum(x, dim=-1)
)
# [*, N, 14]
atom_mask = atom_mask[aatype, ...].unsqueeze(-1)
# [*, N, 14, 3]
lit_positions = lit_positions[aatype, ...]
pred_positions = t_atoms_to_global.apply(lit_positions)
pred_positions = pred_positions * atom_mask
return pred_positions
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