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AF3 quat_to_rot函数解读

news 来源：原创 2025/5/8 20:38:02

AlphaFold3 rigid_utils 模块的 quat_to_rot 函数的功能是把四元数转换为旋转矩阵，函数利用预定义的四元数到旋转矩阵的转换表 _QTR_MAT 来简化计算。

理解四元数到旋转矩阵的转换

源代码：

_quat_elements = ["a", "b", "c", "d"]
_qtr_keys = [l1 + l2 for l1 in _quat_elements for l2 in _quat_elements]
_qtr_ind_dict = {key: ind for ind, key in enumerate(_qtr_keys)}


def _to_mat(pairs):
    mat = np.zeros((4, 4))
    for pair in pairs:
        key, value = pair
        ind = _qtr_ind_dict[key]
        mat[ind // 4][ind % 4] = value

    return mat


_QTR_MAT = np.zeros((4, 4, 3, 3))
_QTR_MAT[..., 0, 0] = _to_mat([("aa", 1), ("bb", 1), ("cc", -1), ("dd", -1)])
_QTR_MAT[..., 0, 1] = _to_mat([("bc", 2), ("ad", -2)])
_QTR_MAT[..., 0, 2] = _to_mat([("bd", 2), ("ac", 2)])
_QTR_MAT[..., 1, 0] = _to_mat([("bc", 2), ("ad", 2)])
_QTR_MAT[..., 1, 1] = _to_mat([("aa", 1), ("bb", -1), ("cc", 1), ("dd", -1)])
_QTR_MAT[..., 1, 2] = _to_mat([("cd", 2), ("ab", -2)])
_QTR