biotite 1.6.0__cp314-cp314-win_amd64.whl

biotite/sequence/align/localungapped.pyx

@@ -0,0 +1,279 @@
+# This source code is part of the Biotite package and is distributed
+# under the 3-Clause BSD License. Please see 'LICENSE.rst' for further
+# information.
+
+__name__ = "biotite.sequence.align"
+__author__ = "Patrick Kunzmann"
+__all__ = ["align_local_ungapped"]
+
+cimport cython
+cimport numpy as np
+
+import numpy as np
+from .alignment import Alignment
+
+
+ctypedef np.int32_t int32
+ctypedef np.int64_t int64
+ctypedef np.uint8_t uint8
+ctypedef np.uint16_t uint16
+ctypedef np.uint32_t uint32
+ctypedef np.uint64_t uint64
+
+ctypedef fused CodeType1:
+    uint8
+    uint16
+    uint32
+    uint64
+ctypedef fused CodeType2:
+    uint8
+    uint16
+    uint32
+    uint64
+
+
+def align_local_ungapped(seq1, seq2, matrix, seed, int32 threshold,
+                         str direction="both", bint score_only=False,
+                         bint check_matrix=True):
+    """
+    align_local_ungapped(seq1, seq2, matrix, seed, threshold,
+                         direction="both", score_only=False, check_matrix=True)
+
+    Perform a local alignment extending from given `seed` position
+    without inserting gaps.
+
+    The alignment extends into one or both directions (controlled by
+    `direction`) until the total alignment score falls more than
+    `threshold` below the maximum score found (*X-Drop*).
+    The returned alignment contains the range that yielded the maximum
+    score.
+
+    Parameters
+    ----------
+    seq1, seq2 : Sequence
+        The sequences to be aligned.
+        The sequences do not need to have the same alphabets, as long as
+        the two alphabets of `matrix` extend the alphabets of the two
+        sequences.
+    matrix : SubstitutionMatrix
+        The substitution matrix used for scoring.
+    seed : tuple(int, int)
+        The indices in `seq1` and `seq2` where the local alignment
+        starts.
+        The indices must be non-negative.
+    threshold : int
+        If the current score falls this value below the maximum score
+        found, the alignment terminates.
+    direction : {'both', 'upstream', 'downstream'}, optional
+        Controls in which direction the alignment extends starting
+        from the seed.
+        If ``'upstream'``, the alignment starts before the `seed` and
+        ends at the `seed`.
+        If ``'downstream'``, the alignment starts at the `seed` and
+        ends behind the `seed`.
+        If ``'both'`` (default) the alignment starts before the `seed`
+        and ends behind the `seed`.
+        The `seed` position itself is always included in the alignment.
+    score_only : bool, optional
+        If set to ``True``, only the similarity score is returned
+        instead of the :class:`Alignment`, decreasing the runtime
+        substantially.
+    check_matrix : bool, optional
+        If set to False, the `matrix` is not checked for compatibility
+        with the alphabets of the sequences.
+        Due to the small overall runtime of the function, this can increase
+        performance substantially.
+        However, unexpected results or crashes may occur, if an
+        incompatible `matrix` is given.
+
+
+    Returns
+    -------
+    alignment : Alignment
+        The resulting ungapped alignment.
+        Only returned, if `score_only` is ``False``.
+    score : int
+        The alignment similarity score.
+        Only returned, if `score_only` is ``True``.
+
+    See Also
+    --------
+    align_gapped
+        For gapped local alignments with the same *X-Drop* technique.
+
+    Examples
+    --------
+
+    >>> seq1 = ProteinSequence("BIQTITE")
+    >>> seq2 = ProteinSequence("PYRRHQTITE")
+    >>> matrix = SubstitutionMatrix.std_protein_matrix()
+    >>> alignment = align_local_ungapped(seq1, seq2, matrix, seed=(4,7), threshold=10)
+    >>> print(alignment)
+    QTITE
+    QTITE
+    >>> alignment = align_local_ungapped(seq1, seq2, matrix, (4,7), 10, direction="upstream")
+    >>> print(alignment)
+    QTI
+    QTI
+    >>> alignment = align_local_ungapped(seq1, seq2, matrix, (4,7), 10, direction="downstream")
+    >>> print(alignment)
+    ITE
+    ITE
+    >>> score = align_local_ungapped(seq1, seq2, matrix, (4,7), 10, score_only=True)
+    >>> print(score)
+    24
+    """
+    if check_matrix:
+        if     not matrix.get_alphabet1().extends(seq1.get_alphabet()) \
+            or not matrix.get_alphabet2().extends(seq2.get_alphabet()):
+                raise ValueError(
+                    "The sequences' alphabets do not fit the matrix"
+                )
+    cdef const int32[:,:] score_matrix = matrix.score_matrix()
+
+    cdef bint upstream
+    cdef bint downstream
+    if direction == "both":
+        upstream = True
+        downstream = True
+    elif direction == "upstream":
+        upstream = True
+        downstream = False
+    elif direction == "downstream":
+        upstream = False
+        downstream = True
+    else:
+        raise ValueError(f"Direction '{direction}' is invalid")
+
+    if threshold < 0:
+        raise ValueError("The threshold value must be a non-negative integer")
+
+    cdef int seq1_start, seq2_start
+    seq1_start, seq2_start = seed
+    if seq1_start < 0 or seq2_start < 0:
+        raise IndexError("Seed must contain positive indices")
+
+    cdef np.ndarray code1 = seq1.code
+    cdef np.ndarray code2 = seq2.code
+    # For C- function call of the '_seed_extend_uint8()' function
+    # for the common case
+    # This gives significant performance increase since the
+    # seed extend itself runs fast
+    cdef bint both_uint8 = (code1.dtype == np.uint8) \
+                         & (code2.dtype == np.uint8)
+
+    cdef int32 length
+    cdef int start_offset = 0
+    cdef int stop_offset = 1
+    cdef int32 score = 0
+    cdef int32 total_score = 0
+
+    # Separate alignment into two parts:
+    # the regions upstream and downstream from the seed position
+    # Range check to avoid negative indices
+    if upstream and seq1_start > 0 and seq2_start > 0:
+        # For the upstream region the respective part of the sequence
+        # must be reversed
+        if both_uint8:
+            length = _seed_extend_uint8(
+                code1[seq1_start-1::-1], code2[seq2_start-1::-1],
+                score_matrix, threshold, &score
+            )
+        else:
+            score, length = _seed_extend_generic(
+                code1[seq1_start-1::-1], code2[seq2_start-1::-1],
+                score_matrix, threshold
+            )
+        total_score += score
+        start_offset -= length
+    if downstream:
+        if both_uint8:
+            length = _seed_extend_uint8(
+                code1[seq1_start+1:], code2[seq2_start+1:],
+                score_matrix, threshold, &score
+            )
+        else:
+            score, length = _seed_extend_generic(
+                code1[seq1_start+1:], code2[seq2_start+1:],
+                score_matrix, threshold
+            )
+        total_score += score
+        stop_offset += length
+    total_score += score_matrix[code1[seq1_start], code2[seq2_start]]
+
+    if score_only:
+        return total_score
+    else:
+        trace = np.stack([
+            np.arange(seq1_start + start_offset, seq1_start + stop_offset),
+            np.arange(seq2_start + start_offset, seq2_start + stop_offset)
+        ], axis=-1)
+    return Alignment([seq1, seq2], trace, total_score)
+
+
+@cython.boundscheck(False)
+@cython.wraparound(False)
+def _seed_extend_generic(CodeType1[:] code1 not None,
+                         CodeType2[:] code2 not None,
+                         const int32[:,:] matrix not None,
+                         int32 threshold):
+    """
+    Align two sequences without insertion of gaps beginning from
+    start of the given sequences.
+    If the score drops too low, terminate the alignment.
+    Return the similarity score and the number of aligned symbols.
+    """
+    cdef int i
+    cdef int32 total_score = 0, max_score = 0
+    cdef int i_max_score = -1
+
+    # Iterate over the symbols in both sequences
+    # The alignment automatically terminates,
+    # if the the end of either sequence is reached
+    for i in range(_min(code1.shape[0], code2.shape[0])):
+        total_score += matrix[code1[i], code2[i]]
+        if total_score >= max_score:
+            max_score = total_score
+            i_max_score = i
+        elif max_score - total_score > threshold:
+            # Score drops too low -> terminate alignment
+            break
+
+    # Return the total score and the number of aligned symbols at the
+    # point with maximum total score
+    return max_score, i_max_score + 1
+
+@cython.boundscheck(False)
+@cython.wraparound(False)
+cdef int _seed_extend_uint8(uint8[:] code1, uint8[:] code2,
+                            const int32[:,:] matrix,
+                            int32 threshold, int32* score):
+    """
+    The same functionality as :func:`_seed_extend_generic()` but as
+    C-function tailored for the common ``uint8`` sequence code *dtype*.
+    This increases the performance for this common case.
+    """
+    cdef int i
+    cdef int32 total_score = 0, max_score = 0
+    cdef int i_max_score = -1
+
+    # Iterate over the symbols in both sequences
+    # The alignment automatically terminates,
+    # if the the end of either sequence is reached
+    for i in range(_min(code1.shape[0], code2.shape[0])):
+        total_score += matrix[code1[i], code2[i]]
+        if total_score >= max_score:
+            max_score = total_score
+            i_max_score = i
+        elif max_score - total_score > threshold:
+            # Score drops too low -> terminate alignment
+            break
+
+    # Return the total score and the number of aligned symbols at the
+    # point with maximum total score
+    score[0] = max_score
+    return i_max_score + 1
+
+
+cdef inline int _min(int a, int b):
+    return a if a < b else b