# 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 numpy as np
import torch
import torch.nn as nn
from typing import Dict

import openfold.np.residue_constants as rc 
from openfold.utils.affine_utils import T
from openfold.utils.tensor_utils import (
    batched_gather, 
    one_hot,
    tree_map,
    tensor_tree_map,
)


def pseudo_beta_fn(aatype, all_atom_positions, all_atom_masks):
    is_gly = (aatype == rc.restype_order['G'])
    ca_idx = rc.atom_order['CA']
    cb_idx = rc.atom_order['CB']
    pseudo_beta = torch.where(
        is_gly[..., None].expand(*((-1,) * len(is_gly.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,
            all_atom_masks[..., ca_idx],
            all_atom_masks[..., cb_idx],
        )
        return pseudo_beta, pseudo_beta_mask
    else:
        return pseudo_beta


def get_chi_atom_indices():
  """Returns atom indices needed to compute chi angles for all residue types.

  Returns:
    A tensor of shape [residue_types=21, chis=4, atoms=4]. The residue types are
    in the order specified in rc.restypes + unknown residue type
    at the end. For chi angles which are not defined on the residue, the
    positions indices are by default set to 0.
  """
  chi_atom_indices = []
  for residue_name in rc.restypes:
    residue_name = rc.restype_1to3[residue_name]
    residue_chi_angles = rc.chi_angles_atoms[residue_name]
    atom_indices = []
    for chi_angle in residue_chi_angles:
      atom_indices.append(
          [rc.atom_order[atom] for atom in chi_angle])
    for _ in range(4 - len(atom_indices)):
      atom_indices.append([0, 0, 0, 0])  # For chi angles not defined on the AA.
    chi_atom_indices.append(atom_indices)

  chi_atom_indices.append([[0, 0, 0, 0]] * 4)  # For UNKNOWN residue.

  return chi_atom_indices


def compute_residx(batch):
    out = {}
    float_type = batch["seq_mask"].dtype
    aatype = batch["aatype"]

    restype_atom14_to_atom37 = []  # mapping (restype, atom37) --> atom14
    restype_atom37_to_atom14 = []  # mapping (restype, atom37) --> atom14
    restype_atom14_mask = []
    
    for rt in rc.restypes:
        atom_names = rc.restype_name_to_atom14_names[
          rc.restype_1to3[rt]
        ]
 
        restype_atom14_to_atom37.append([
            (rc.atom_order[name] if name else 0)
            for name in atom_names
        ])

        atom_name_to_idx14 = {name: i for i, name in enumerate(atom_names)}
        restype_atom37_to_atom14.append([
            (atom_name_to_idx14[name] if name in atom_name_to_idx14 else 0)
            for name in rc.atom_types
        ])

        restype_atom14_mask.append(
            [(1. if name else 0.) for name in atom_names]
        )
 
    # Add dummy mapping for restype 'UNK'
    restype_atom14_to_atom37.append([0] * 14)
    restype_atom37_to_atom14.append([0] * 37)
    restype_atom14_mask.append([0.] * 14)

    restype_atom14_to_atom37 = aatype.new_tensor(
        restype_atom14_to_atom37
    )
    restype_atom37_to_atom14 = aatype.new_tensor(
        restype_atom37_to_atom14
    )
    restype_atom14_mask = aatype.new_tensor(
        restype_atom14_mask, dtype=float_type
    )
 
    residx_atom14_to_atom37 = restype_atom14_to_atom37[aatype]
    residx_atom14_mask = restype_atom14_mask[aatype]

    out["residx_atom14_to_atom37"] = residx_atom14_to_atom37
    out["atom14_atom_exists"] = residx_atom14_mask

    # create the gather indices for mapping back
    residx_atom37_to_atom14 = restype_atom37_to_atom14[aatype]

    out["residx_atom37_to_atom14"] = residx_atom37_to_atom14

    # create the corresponding mask
    restype_atom37_mask = torch.zeros([21, 37], dtype=float_type)
    for restype, restype_letter in enumerate(rc.restypes):
      restype_name = rc.restype_1to3[restype_letter]
      atom_names = rc.residue_atoms[restype_name]
      for atom_name in atom_names:
        atom_type = rc.atom_order[atom_name]
        restype_atom37_mask[restype, atom_type] = 1

    residx_atom37_mask = restype_atom37_mask[aatype]
    out["atom37_atom_exists"] = residx_atom37_mask

    return out


def compute_residx_np(batch):
    batch = tree_map(lambda n: torch.tensor(n), batch, np.ndarray)
    out = compute_residx(batch)
    out = tensor_tree_map(lambda t: np.array(t), out)
    return out


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 atom37_to_torsion_angles(
    aatype: torch.Tensor, 
    all_atom_positions: torch.Tensor, 
    all_atom_mask: torch.Tensor, 
    eps: float = 1e-8,
    **kwargs,
) -> Dict[str, torch.Tensor]:
    """
        Args:
            aatype:
                [*, N_res] residue indices
            all_atom_positions:
                [*, N_res, 37, 3] atom positions (in atom37 
                format)
            all_atom_mask:
                [*, N_res, 37] atom position mask
        Returns:
            Dictionary of the following features:
            
            "torsion_angles_sin_cos" ([*, N_res, 7, 2])
                Torsion angles
            "alt_torsion_angles_sin_cos" ([*, N_res, 7, 2])
                Alternate torsion angles (accounting for 180-degree symmetry)
            "torsion_angles_mask" ([*, N_res, 7])
                Torsion angles mask
    """
    aatype = torch.clamp(aatype, max=20)
    
    pad = all_atom_positions.new_zeros(
        [*all_atom_positions.shape[:-3], 1, 37, 3]
    )
    prev_all_atom_positions = torch.cat(
        [pad, all_atom_positions[..., :-1, :, :]], dim=-3
    )

    pad = all_atom_mask.new_zeros([*all_atom_mask.shape[:-2], 1, 37])
    prev_all_atom_mask = torch.cat([pad, all_atom_mask[..., :-1, :]], dim=-2)

    pre_omega_atom_pos = torch.cat(
        [
            prev_all_atom_positions[..., 1:3, :],
            all_atom_positions[..., :2, :]
        ], dim=-2
    )
    phi_atom_pos = torch.cat(
        [
            prev_all_atom_positions[..., 2:3, :],
            all_atom_positions[..., :3, :]
        ], dim=-2
    )
    psi_atom_pos = torch.cat(
        [
            all_atom_positions[..., :3, :],
            all_atom_positions[..., 4:5, :]
        ], dim=-2
    )

    pre_omega_mask = (
        torch.prod(prev_all_atom_mask[..., 1:3], dim=-1) *
        torch.prod(all_atom_mask[..., :2], dim=-1)
    )
    phi_mask = (
        prev_all_atom_mask[..., 2] *
        torch.prod(all_atom_mask[..., :3], dim=-1)
    )
    psi_mask = (
        torch.prod(all_atom_mask[..., :3], dim=-1) *
        all_atom_mask[..., 4]
    )

    chi_atom_indices = torch.as_tensor(
        get_chi_atom_indices(), device=aatype.device
    )

    atom_indices = chi_atom_indices[..., aatype, :, :]
    chis_atom_pos = batched_gather(
        all_atom_positions, atom_indices, -2, len(atom_indices.shape[:-2])
    )

    chi_angles_mask = list(rc.chi_angles_mask)
    chi_angles_mask.append([0., 0., 0., 0.])
    chi_angles_mask = all_atom_mask.new_tensor(chi_angles_mask)
    
    chis_mask = chi_angles_mask[aatype, :]

    chi_angle_atoms_mask = batched_gather(
        all_atom_mask, 
        atom_indices, 
        dim=-1, 
        no_batch_dims=len(atom_indices.shape[:-2])
    )
    chi_angle_atoms_mask = torch.prod(chi_angle_atoms_mask, dim=-1)
    chis_mask = chis_mask * chi_angle_atoms_mask

    torsions_atom_pos = torch.cat(
        [
            pre_omega_atom_pos[..., None, :, :],
            phi_atom_pos[..., None, :, :],
            psi_atom_pos[..., None, :, :],
            chis_atom_pos,
        ], dim=-3
    )

    torsion_angles_mask = torch.cat(
        [
            pre_omega_mask[..., None],
            phi_mask[..., None],
            psi_mask[..., None],
            chis_mask,
        ], dim=-1
    )

    torsion_frames = T.from_3_points(
        torsions_atom_pos[..., 1, :],
        torsions_atom_pos[..., 2, :],
        torsions_atom_pos[..., 0, :],
    )

    fourth_atom_rel_pos = torsion_frames.invert().apply(
        torsions_atom_pos[..., 3, :]
    )

    torsion_angles_sin_cos = torch.stack(
        [fourth_atom_rel_pos[..., 2], fourth_atom_rel_pos[..., 1]], dim=-1
    )
    denom = torch.sqrt(
        torch.sum(
            torch.square(torsion_angles_sin_cos), dim=-1, keepdims=True
        ) + eps
    )
    torsion_angles_sin_cos = torsion_angles_sin_cos / denom

    torsion_angles_sin_cos = torsion_angles_sin_cos * torch.tensor(
        [1., 1., -1., 1., 1., 1., 1.], device=aatype.device,
    )[((None,) * len(torsion_angles_sin_cos.shape[:-2])) + (slice(None), None)]

    chi_is_ambiguous = torsion_angles_sin_cos.new_tensor(
        rc.chi_pi_periodic,
    )[aatype, ...]

    mirror_torsion_angles = torch.cat(
        [
            all_atom_mask.new_ones(*aatype.shape, 3),
            1. - 2. * chi_is_ambiguous
        ], dim=-1
    )

    alt_torsion_angles_sin_cos = (
        torsion_angles_sin_cos * mirror_torsion_angles[..., None]
    )

    return {
        "torsion_angles_sin_cos": torsion_angles_sin_cos,
        "alt_torsion_angles_sin_cos": alt_torsion_angles_sin_cos,
        "torsion_angles_mask": torsion_angles_mask,
    }


def atom37_to_frames(
    aatype: torch.Tensor,
    all_atom_positions: torch.Tensor,
    all_atom_mask: torch.Tensor,
    **kwargs,
) -> Dict[str, torch.Tensor]:
    batch_dims = len(aatype.shape[:-1])

    restype_rigidgroup_base_atom_names = np.full([21, 8, 3], '', dtype=object)
    restype_rigidgroup_base_atom_names[:, 0, :] = ['C', 'CA', 'N']
    restype_rigidgroup_base_atom_names[:, 3, :] = ['CA', 'C', 'O']
    
    for restype, restype_letter in enumerate(rc.restypes):
        resname = rc.restype_1to3[restype_letter]
        for chi_idx in range(4):
            if(rc.chi_angles_mask[restype][chi_idx]):
                names = rc.chi_angles_atoms[resname][chi_idx]
                restype_rigidgroup_base_atom_names[
                    restype, chi_idx + 4, :
                ] = names[1:]

    restype_rigidgroup_mask = all_atom_mask.new_zeros(
        (*aatype.shape[:-1], 21, 8), 
    )
    restype_rigidgroup_mask[..., 0] = 1
    restype_rigidgroup_mask[..., 3] = 1
    restype_rigidgroup_mask[..., :20, 4:] = (
        all_atom_mask.new_tensor(rc.chi_angles_mask)
    )

    lookuptable = rc.atom_order.copy()
    lookuptable[''] = 0
    lookup = np.vectorize(lambda x: lookuptable[x])
    restype_rigidgroup_base_atom37_idx = lookup(
        restype_rigidgroup_base_atom_names,
    )
    restype_rigidgroup_base_atom37_idx = aatype.new_tensor(
        restype_rigidgroup_base_atom37_idx,
    )
    restype_rigidgroup_base_atom37_idx = (
        restype_rigidgroup_base_atom37_idx.view(
            *((1,) * batch_dims), 
            *restype_rigidgroup_base_atom37_idx.shape
        )
    )

    residx_rigidgroup_base_atom37_idx = batched_gather(
        restype_rigidgroup_base_atom37_idx,
        aatype,
        dim=-3,
        no_batch_dims=batch_dims,
    )
    
    base_atom_pos = batched_gather(
        all_atom_positions,
        residx_rigidgroup_base_atom37_idx,
        dim=-2,
        no_batch_dims=len(all_atom_positions.shape[:-2]),
    )

    gt_frames = T.from_3_points(
        p_neg_x_axis=base_atom_pos[..., 0, :],
        origin=base_atom_pos[..., 1, :],
        p_xy_plane=base_atom_pos[..., 2, :],
    )

    group_exists = batched_gather(
        restype_rigidgroup_mask, 
        aatype, 
        dim=-2, 
        no_batch_dims=batch_dims,
    )

    gt_atoms_exist = batched_gather(
        all_atom_mask,
        residx_rigidgroup_base_atom37_idx,
        dim=-1,
        no_batch_dims=len(all_atom_mask.shape[:-1])
    )
    gt_exists = torch.min(gt_atoms_exist, dim=-1)[0] * group_exists

    rots = torch.eye(
        3, dtype=all_atom_mask.dtype, device=aatype.device
    )
    rots = torch.tile(rots, (*((1,) * batch_dims), 8, 1, 1))
    rots[..., 0, 0, 0] = -1
    rots[..., 0, 2, 2] = -1

    gt_frames = gt_frames.compose(T(rots, None)) 
 
    restype_rigidgroup_is_ambiguous = all_atom_mask.new_zeros(
        *((1,) * batch_dims), 21, 8
    )
    restype_rigidgroup_rots = torch.eye(
        3, dtype=all_atom_mask.dtype, device=aatype.device
    )
    restype_rigidgroup_rots = torch.tile(
        restype_rigidgroup_rots,
        (*((1,) * batch_dims), 21, 8, 1, 1),
    )

    for resname, _ in rc.residue_atom_renaming_swaps.items():
        restype = rc.restype_order[
            rc.restype_3to1[resname]
        ]
        chi_idx = int(sum(rc.chi_angles_mask[restype]) - 1)
        restype_rigidgroup_is_ambiguous[..., restype, chi_idx + 4] = 1
        restype_rigidgroup_rots[..., restype, chi_idx + 4,  1, 1] = -1
        restype_rigidgroup_rots[..., restype, chi_idx + 4, 2, 2] = -1

    residx_rigidgroup_is_ambiguous = batched_gather(
        restype_rigidgroup_is_ambiguous,
        aatype,
        dim=-2,
        no_batch_dims=batch_dims,
    )

    residx_rigidgroup_ambiguity_rot = batched_gather(
        restype_rigidgroup_rots,
        aatype,
        dim=-4,
        no_batch_dims=batch_dims,
    )

    alt_gt_frames = gt_frames.compose(T(residx_rigidgroup_ambiguity_rot, None))

    gt_frames_tensor = gt_frames.to_4x4()
    alt_gt_frames_tensor = alt_gt_frames.to_4x4()

    return {
        'rigidgroups_gt_frames': gt_frames_tensor,
        'rigidgroups_gt_exists': gt_exists,
        'rigidgroups_group_exists': group_exists,
        'rigidgroups_group_is_ambiguous': residx_rigidgroup_is_ambiguous,
        'rigidgroups_alt_gt_frames': alt_gt_frames_tensor,
    }


def build_template_angle_feat(angle_feats, template_aatype):
    torsion_angles_sin_cos = angle_feats["torsion_angles_sin_cos"]
    alt_torsion_angles_sin_cos = angle_feats["alt_torsion_angles_sin_cos"]
    torsion_angles_mask = angle_feats["torsion_angles_mask"]
    template_angle_feat = torch.cat(
        [
            nn.functional.one_hot(template_aatype, 22),
            torsion_angles_sin_cos.reshape(
                *torsion_angles_sin_cos.shape[:-2], 14
            ),
            alt_torsion_angles_sin_cos.reshape(
                *alt_torsion_angles_sin_cos.shape[:-2], 14
            ),
            torsion_angles_mask,
        ], 
        dim=-1,
    )
    
    return template_angle_feat


def build_template_pair_feat(batch, min_bin, max_bin, no_bins, eps=1e-20, inf=1e8):
    template_mask = batch["template_pseudo_beta_mask"]
    template_mask_2d = template_mask[..., None] * template_mask[..., None, :]

    # Compute distogram (this seems to differ slightly from Alg. 5)
    tpb = batch["template_pseudo_beta"]
    dgram = torch.sum(
        (tpb[..., None, :] - tpb[..., None, :, :]) ** 2, dim=-1, keepdim=True)
    lower = torch.linspace(min_bin, max_bin, no_bins, device=tpb.device) ** 2
    upper = torch.cat([lower[:-1], lower.new_tensor([inf])], dim=-1)
    dgram = ((dgram > lower) * (dgram < upper)).type(dgram.dtype)

    to_concat = [dgram, template_mask_2d[..., None]]

    aatype_one_hot = nn.functional.one_hot(
        batch["template_aatype"], rc.restype_num + 2, 
    )

    n_res = batch["template_aatype"].shape[-1]
    to_concat.append(
        aatype_one_hot[..., None, :, :].expand(
            *aatype_one_hot.shape[:-2], n_res, -1, -1
        )
    )
    to_concat.append(
        aatype_one_hot[..., None, :].expand(
            *aatype_one_hot.shape[:-2], -1, n_res, -1
        )
    )

    n, ca, c = [rc.atom_order[a] for a in ['N', 'CA', 'C']]
    affines = T.make_transform_from_reference(
        n_xyz=batch["template_all_atom_positions"][..., n, :],
        ca_xyz=batch["template_all_atom_positions"][..., ca, :],
        c_xyz=batch["template_all_atom_positions"][..., c, :],
    )
    points = affines.get_trans()[..., None, :, :]
    affine_vec = affines[..., None].invert_apply(points)
    inv_distance_scalar = torch.rsqrt(
        eps + torch.sum(affine_vec ** 2, dim=-1)
    )

    t_aa_masks = batch["template_all_atom_masks"]
    template_mask = (
        t_aa_masks[..., n] * t_aa_masks[..., ca] * t_aa_masks[..., c]
    )
    template_mask_2d = template_mask[..., None] * template_mask[..., None, :]

    inv_distance_scalar = inv_distance_scalar * template_mask_2d
    unit_vector = (affine_vec * inv_distance_scalar[..., None])
    to_concat.extend(torch.unbind(unit_vector[..., None, :], dim=-1))
    to_concat.append(template_mask_2d[..., None])
   
    act = torch.cat(to_concat, dim=-1)
    act = act * template_mask_2d[..., None]

    return act


def build_extra_msa_feat(batch):
    msa_1hot = nn.functional.one_hot(batch["extra_msa"], 23)
    msa_feat = [
        msa_1hot,
        batch["extra_has_deletion"].unsqueeze(-1),
        batch["extra_deletion_value"].unsqueeze(-1),
    ]
    return torch.cat(msa_feat, dim=-1)


# adapted from model/tf/data_transforms.py
def build_msa_feat(batch):
  """Create and concatenate MSA features."""
  # Whether there is a domain break. Always zero for chains, but keeping
  # for compatibility with domain datasets.
  has_break = batch["between_segment_residues"] 
  aatype_1hot = nn.functional.one_hot(batch['aatype'], num_classes=21)

  target_feat = [
      has_break.unsqueeze(-1),
      aatype_1hot,  # Everyone gets the original sequence.
  ]

  msa_1hot = nn.functional.one_hot(batch['msa'], num_classes=23)
  has_deletion = batch["deletion_matrix"]
  deletion_value = torch.atan(batch['deletion_matrix'] / 3.) * (2. / math.pi)

  msa_feat = [
      msa_1hot,
      has_deletion.unsqueeze(-1),
      deletion_value.unsqueeze(-1),
  ]

  if 'cluster_profile' in batch:
    deletion_mean_value = (
        tf.atan(batch['cluster_deletion_mean'] / 3.) * (2. / np.pi))
    msa_feat.extend([
        batch['cluster_profile'],
        tf.expand_dims(deletion_mean_value, axis=-1),
    ])

  if 'extra_deletion_matrix' in protein:
    batch['extra_has_deletion'] = tf.clip_by_value(
        batch['extra_deletion_matrix'], 0., 1.)
    batch['extra_deletion_value'] = tf.atan(
        batch['extra_deletion_matrix'] / 3.) * (2. / np.pi)

  batch['msa_feat'] = torch.cat(msa_feat, dim=-1)
  batch['target_feat'] = torch.cat(target_feat, dim=-1)
  return batch


def build_ambiguity_feats(batch: Dict[str, torch.Tensor]) -> None:
    """
        Compute features required by compute_renamed_ground_truth (Alg. 26)

        Args:
            batch:
                str/tensor dictionary containing:
                    * atom14_gt_positions: [*, N, 14, 3] ground truth pos.
                    * atom14_gt_exists: [*, N, 14] atom mask
                    * aatype: [*, N] residue indices
        Returns:
            str/tensor dictionary containing:
                * atom14_atom_is_ambiguous: [*, N, 14] mask of ambiguous atoms
                * atom14_alt_gt_positions: [*, N, 14, 3] renamed positions
    """
    ambiguous_atoms = (
        batch["atom14_gt_positions"].new_tensor(
            rc.restype_atom14_ambiguous_atoms
        )
    )
    
    atom14_atom_is_ambiguous = ambiguous_atoms[batch["aatype"], ...]

    # Swap pairs of ambiguous positions
    swap_idx = rc.restype_atom14_ambiguous_atoms_swap_idx
    swap_mat = np.eye(swap_idx.shape[-1])[swap_idx] # one-hot swap_idx
    swap_mat = batch["atom14_gt_positions"].new_tensor(swap_mat)
    swap_mat = swap_mat[batch["aatype"], ...]
    atom14_alt_gt_positions = (
        torch.sum(
            batch["atom14_gt_positions"][..., None, :] * swap_mat[..., None], 
            dim=-3
        )
    )
    atom14_alt_gt_exists = (
        torch.sum(
            batch["atom14_gt_exists"][..., None] * swap_mat, dim=-2
        )
    )

    return {
        "atom14_atom_is_ambiguous": atom14_atom_is_ambiguous,
        "atom14_alt_gt_positions": atom14_alt_gt_positions,
        "atom14_alt_gt_exists": atom14_alt_gt_exists,
    }
