protenix/openfold_local/utils/geometry/test_utils.py

# 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.
"""Shared utils for tests."""

import dataclasses
import torch

from protenix.openfold_local.utils.geometry import rigid_matrix_vector
from protenix.openfold_local.utils.geometry import rotation_matrix
from protenix.openfold_local.utils.geometry import vector


def assert_rotation_matrix_equal(
    matrix1: rotation_matrix.Rot3Array, matrix2: rotation_matrix.Rot3Array
):
    for field in dataclasses.fields(rotation_matrix.Rot3Array):
        field = field.name
        assert torch.equal(getattr(matrix1, field), getattr(matrix2, field))


def assert_rotation_matrix_close(
    mat1: rotation_matrix.Rot3Array, mat2: rotation_matrix.Rot3Array
):
    assert torch.allclose(mat1.to_tensor(), mat2.to_tensor(), atol=1e-6)


def assert_array_equal_to_rotation_matrix(
    array: torch.Tensor, matrix: rotation_matrix.Rot3Array
):
    """Check that array and Matrix match."""
    assert torch.equal(matrix.xx, array[..., 0, 0])
    assert torch.equal(matrix.xy, array[..., 0, 1])
    assert torch.equal(matrix.xz, array[..., 0, 2])
    assert torch.equal(matrix.yx, array[..., 1, 0])
    assert torch.equal(matrix.yy, array[..., 1, 1])
    assert torch.equal(matrix.yz, array[..., 1, 2])
    assert torch.equal(matrix.zx, array[..., 2, 0])
    assert torch.equal(matrix.zy, array[..., 2, 1])
    assert torch.equal(matrix.zz, array[..., 2, 2])


def assert_array_close_to_rotation_matrix(
    array: torch.Tensor, matrix: rotation_matrix.Rot3Array
):
    assert torch.allclose(matrix.to_tensor(), array, atol=1e-6)


def assert_vectors_equal(vec1: vector.Vec3Array, vec2: vector.Vec3Array):
    assert torch.equal(vec1.x, vec2.x)
    assert torch.equal(vec1.y, vec2.y)
    assert torch.equal(vec1.z, vec2.z)


def assert_vectors_close(vec1: vector.Vec3Array, vec2: vector.Vec3Array):
    assert torch.allclose(vec1.x, vec2.x, atol=1e-6, rtol=0.0)
    assert torch.allclose(vec1.y, vec2.y, atol=1e-6, rtol=0.0)
    assert torch.allclose(vec1.z, vec2.z, atol=1e-6, rtol=0.0)


def assert_array_close_to_vector(array: torch.Tensor, vec: vector.Vec3Array):
    assert torch.allclose(vec.to_tensor(), array, atol=1e-6, rtol=0.0)


def assert_array_equal_to_vector(array: torch.Tensor, vec: vector.Vec3Array):
    assert torch.equal(vec.to_tensor(), array)


def assert_rigid_equal_to_rigid(
    rigid1: rigid_matrix_vector.Rigid3Array, rigid2: rigid_matrix_vector.Rigid3Array
):
    assert_rot_trans_equal_to_rigid(rigid1.rotation, rigid1.translation, rigid2)


def assert_rigid_close_to_rigid(
    rigid1: rigid_matrix_vector.Rigid3Array, rigid2: rigid_matrix_vector.Rigid3Array
):
    assert_rot_trans_close_to_rigid(rigid1.rotation, rigid1.translation, rigid2)


def assert_rot_trans_equal_to_rigid(
    rot: rotation_matrix.Rot3Array,
    trans: vector.Vec3Array,
    rigid: rigid_matrix_vector.Rigid3Array,
):
    assert_rotation_matrix_equal(rot, rigid.rotation)
    assert_vectors_equal(trans, rigid.translation)


def assert_rot_trans_close_to_rigid(
    rot: rotation_matrix.Rot3Array,
    trans: vector.Vec3Array,
    rigid: rigid_matrix_vector.Rigid3Array,
):
    assert_rotation_matrix_close(rot, rigid.rotation)
    assert_vectors_close(trans, rigid.translation)