Package csb :: Package bio :: Package sequence :: Module alignment

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# Source Code for Module csb.bio.sequence.alignment

      1  """
      2  Collection of sequence alignment algorithms.
      3
      4  @note: The classes in this module have been optimized for performance.
      5         Think twice before switching a field to a generally nicer property
      6         access, because it turns out that these things often add significant
      7         constants to the running time of a dynamic programming algorithm.
      8  """
      9
     10  from csb.bio.sequence import AbstractSequence, SequenceAlignment, RichSequence, ResidueInfo
     11  from abc import ABCMeta, abstractmethod
     12
     13
     14 -class ResidueNotFoundError(KeyError):
     15      pass
     16
     17
     18 -class AbstractScoringMatrix(object):
     19      """
     20      Defines a pairwise sequence alignment scoring function.
     21      """
     22
     23      __metaclass__ = ABCMeta
     24
     25      @abstractmethod
     26 -    def score(self, x, y):
     27          """
     28          Return the pairwise score of residues C{x} and C{y}.
     29          C{x} and C{y} must be comparable (e.g. implement __eq__ and __hash__).
     30
     31          @param x: first residue
     32          @type x: object
     33          @param y: second residue
     34          @type y: object
     35
     36          @rtype: float
     37
     38          @raise ResidueNotFoundError: if C{x} or C{y} cannot be handled by this
     39          scoring matrix
     40          """
     41          pass
     42
     43 -class IdentityMatrix(AbstractScoringMatrix):
     44      """
     45      Simple identity-based scoring matrix.
     46
     47      @param match: score for a match
     48      @type match: float
     49      @param mismatch: score for a mismatch
     50      @type mismatch: float
     51      """
     52
     53 -    def __init__(self, match=1, mismatch=-1):
     54
     55          self._match = float(match)
     56          self._mismatch = float(mismatch)
     57
     58      @property
     59 -    def match(self):
     60          """
     61          Score for a match
     62          @rtype: float
     63          """
     64          return self._match
     65
     66      @property
     67 -    def mismatch(self):
     68          """
     69          Score for a mismatch
     70          @rtype: float
     71          """
     72          return self._mismatch
     73
     74 -    def score(self, x, y):
     75
     76          if x == y:
     77              return self._match
     78          else:
     79              return self._mismatch
     80
     81 -class SimilarityMatrix(AbstractScoringMatrix):
     82      """
     83      Similarity scoring matrix.
     84
     85      @param matrix:
     86      """
     87
     88      BLOSUM62 = {
     89          'A': { 'A': 4.0, 'R':-1.0, 'N':-2.0, 'D':-2.0, 'C': 0.0, 'Q':-1.0, 'E':-1.0, 'G': 0.0, 'H':-2.0, 'I':-1.0, 'L':-1.0, 'K':-1.0, 'M':-1.0, 'F':-2.0, 'P':-1.0, 'S': 1.0, 'T': 0.0, 'W':-3.0, 'Y':-2.0, 'V': 0.0, 'B':-2.0, 'Z':-1.0, 'X': 0.0, '*':-4.0 },
     90          'R': { 'A':-1.0, 'R': 5.0, 'N': 0.0, 'D':-2.0, 'C':-3.0, 'Q': 1.0, 'E': 0.0, 'G':-2.0, 'H': 0.0, 'I':-3.0, 'L':-2.0, 'K': 2.0, 'M':-1.0, 'F':-3.0, 'P':-2.0, 'S':-1.0, 'T':-1.0, 'W':-3.0, 'Y':-2.0, 'V':-3.0, 'B':-1.0, 'Z': 0.0, 'X':-1.0, '*':-4.0 },
     91          'N': { 'A':-2.0, 'R': 0.0, 'N': 6.0, 'D': 1.0, 'C':-3.0, 'Q': 0.0, 'E': 0.0, 'G': 0.0, 'H': 1.0, 'I':-3.0, 'L':-3.0, 'K': 0.0, 'M':-2.0, 'F':-3.0, 'P':-2.0, 'S': 1.0, 'T': 0.0, 'W':-4.0, 'Y':-2.0, 'V':-3.0, 'B': 3.0, 'Z': 0.0, 'X':-1.0, '*':-4.0 },
     92          'D': { 'A':-2.0, 'R':-2.0, 'N': 1.0, 'D': 6.0, 'C':-3.0, 'Q': 0.0, 'E': 2.0, 'G':-1.0, 'H':-1.0, 'I':-3.0, 'L':-4.0, 'K':-1.0, 'M':-3.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-4.0, 'Y':-3.0, 'V':-3.0, 'B': 4.0, 'Z': 1.0, 'X':-1.0, '*':-4.0 },
     93          'C': { 'A': 0.0, 'R':-3.0, 'N':-3.0, 'D':-3.0, 'C': 9.0, 'Q':-3.0, 'E':-4.0, 'G':-3.0, 'H':-3.0, 'I':-1.0, 'L':-1.0, 'K':-3.0, 'M':-1.0, 'F':-2.0, 'P':-3.0, 'S':-1.0, 'T':-1.0, 'W':-2.0, 'Y':-2.0, 'V':-1.0, 'B':-3.0, 'Z':-3.0, 'X':-2.0, '*':-4.0 },
     94          'Q': { 'A':-1.0, 'R': 1.0, 'N': 0.0, 'D': 0.0, 'C':-3.0, 'Q': 5.0, 'E': 2.0, 'G':-2.0, 'H': 0.0, 'I':-3.0, 'L':-2.0, 'K': 1.0, 'M': 0.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-2.0, 'Y':-1.0, 'V':-2.0, 'B': 0.0, 'Z': 3.0, 'X':-1.0, '*':-4.0 },
     95          'E': { 'A':-1.0, 'R': 0.0, 'N': 0.0, 'D': 2.0, 'C':-4.0, 'Q': 2.0, 'E': 5.0, 'G':-2.0, 'H': 0.0, 'I':-3.0, 'L':-3.0, 'K': 1.0, 'M':-2.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-3.0, 'Y':-2.0, 'V':-2.0, 'B': 1.0, 'Z': 4.0, 'X':-1.0, '*':-4.0 },
     96          'G': { 'A': 0.0, 'R':-2.0, 'N': 0.0, 'D':-1.0, 'C':-3.0, 'Q':-2.0, 'E':-2.0, 'G': 6.0, 'H':-2.0, 'I':-4.0, 'L':-4.0, 'K':-2.0, 'M':-3.0, 'F':-3.0, 'P':-2.0, 'S': 0.0, 'T':-2.0, 'W':-2.0, 'Y':-3.0, 'V':-3.0, 'B':-1.0, 'Z':-2.0, 'X':-1.0, '*':-4.0 },
     97          'H': { 'A':-2.0, 'R': 0.0, 'N': 1.0, 'D':-1.0, 'C':-3.0, 'Q': 0.0, 'E': 0.0, 'G':-2.0, 'H': 8.0, 'I':-3.0, 'L':-3.0, 'K':-1.0, 'M':-2.0, 'F':-1.0, 'P':-2.0, 'S':-1.0, 'T':-2.0, 'W':-2.0, 'Y': 2.0, 'V':-3.0, 'B': 0.0, 'Z': 0.0, 'X':-1.0, '*':-4.0 },
     98          'I': { 'A':-1.0, 'R':-3.0, 'N':-3.0, 'D':-3.0, 'C':-1.0, 'Q':-3.0, 'E':-3.0, 'G':-4.0, 'H':-3.0, 'I': 4.0, 'L': 2.0, 'K':-3.0, 'M': 1.0, 'F': 0.0, 'P':-3.0, 'S':-2.0, 'T':-1.0, 'W':-3.0, 'Y':-1.0, 'V': 3.0, 'B':-3.0, 'Z':-3.0, 'X':-1.0, '*':-4.0 },
     99          'L': { 'A':-1.0, 'R':-2.0, 'N':-3.0, 'D':-4.0, 'C':-1.0, 'Q':-2.0, 'E':-3.0, 'G':-4.0, 'H':-3.0, 'I': 2.0, 'L': 4.0, 'K':-2.0, 'M': 2.0, 'F': 0.0, 'P':-3.0, 'S':-2.0, 'T':-1.0, 'W':-2.0, 'Y':-1.0, 'V': 1.0, 'B':-4.0, 'Z':-3.0, 'X':-1.0, '*':-4.0 },
    100          'K': { 'A':-1.0, 'R': 2.0, 'N': 0.0, 'D':-1.0, 'C':-3.0, 'Q': 1.0, 'E': 1.0, 'G':-2.0, 'H':-1.0, 'I':-3.0, 'L':-2.0, 'K': 5.0, 'M':-1.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-3.0, 'Y':-2.0, 'V':-2.0, 'B': 0.0, 'Z': 1.0, 'X':-1.0, '*':-4.0 },
    101          'M': { 'A':-1.0, 'R':-1.0, 'N':-2.0, 'D':-3.0, 'C':-1.0, 'Q': 0.0, 'E':-2.0, 'G':-3.0, 'H':-2.0, 'I': 1.0, 'L': 2.0, 'K':-1.0, 'M': 5.0, 'F': 0.0, 'P':-2.0, 'S':-1.0, 'T':-1.0, 'W':-1.0, 'Y':-1.0, 'V': 1.0, 'B':-3.0, 'Z':-1.0, 'X':-1.0, '*':-4.0 },
    102          'F': { 'A':-2.0, 'R':-3.0, 'N':-3.0, 'D':-3.0, 'C':-2.0, 'Q':-3.0, 'E':-3.0, 'G':-3.0, 'H':-1.0, 'I': 0.0, 'L': 0.0, 'K':-3.0, 'M': 0.0, 'F': 6.0, 'P':-4.0, 'S':-2.0, 'T':-2.0, 'W': 1.0, 'Y': 3.0, 'V':-1.0, 'B':-3.0, 'Z':-3.0, 'X':-1.0, '*':-4.0 },
    103          'P': { 'A':-1.0, 'R':-2.0, 'N':-2.0, 'D':-1.0, 'C':-3.0, 'Q':-1.0, 'E':-1.0, 'G':-2.0, 'H':-2.0, 'I':-3.0, 'L':-3.0, 'K':-1.0, 'M':-2.0, 'F':-4.0, 'P': 7.0, 'S':-1.0, 'T':-1.0, 'W':-4.0, 'Y':-3.0, 'V':-2.0, 'B':-2.0, 'Z':-1.0, 'X':-2.0, '*':-4.0 },
    104          'S': { 'A': 1.0, 'R':-1.0, 'N': 1.0, 'D': 0.0, 'C':-1.0, 'Q': 0.0, 'E': 0.0, 'G': 0.0, 'H':-1.0, 'I':-2.0, 'L':-2.0, 'K': 0.0, 'M':-1.0, 'F':-2.0, 'P':-1.0, 'S': 4.0, 'T': 1.0, 'W':-3.0, 'Y':-2.0, 'V':-2.0, 'B': 0.0, 'Z': 0.0, 'X': 0.0, '*':-4.0 },
    105          'T': { 'A': 0.0, 'R':-1.0, 'N': 0.0, 'D':-1.0, 'C':-1.0, 'Q':-1.0, 'E':-1.0, 'G':-2.0, 'H':-2.0, 'I':-1.0, 'L':-1.0, 'K':-1.0, 'M':-1.0, 'F':-2.0, 'P':-1.0, 'S': 1.0, 'T': 5.0, 'W':-2.0, 'Y':-2.0, 'V': 0.0, 'B':-1.0, 'Z':-1.0, 'X': 0.0, '*':-4.0 },
    106          'W': { 'A':-3.0, 'R':-3.0, 'N':-4.0, 'D':-4.0, 'C':-2.0, 'Q':-2.0, 'E':-3.0, 'G':-2.0, 'H':-2.0, 'I':-3.0, 'L':-2.0, 'K':-3.0, 'M':-1.0, 'F': 1.0, 'P':-4.0, 'S':-3.0, 'T':-2.0, 'W': 11.0,'Y': 2.0, 'V':-3.0, 'B':-4.0, 'Z':-3.0, 'X':-2.0, '*':-4.0 },
    107          'Y': { 'A':-2.0, 'R':-2.0, 'N':-2.0, 'D':-3.0, 'C':-2.0, 'Q':-1.0, 'E':-2.0, 'G':-3.0, 'H': 2.0, 'I':-1.0, 'L':-1.0, 'K':-2.0, 'M':-1.0, 'F': 3.0, 'P':-3.0, 'S':-2.0, 'T':-2.0, 'W': 2.0, 'Y': 7.0, 'V':-1.0, 'B':-3.0, 'Z':-2.0, 'X':-1.0, '*':-4.0 },
    108          'V': { 'A': 0.0, 'R':-3.0, 'N':-3.0, 'D':-3.0, 'C':-1.0, 'Q':-2.0, 'E':-2.0, 'G':-3.0, 'H':-3.0, 'I': 3.0, 'L': 1.0, 'K':-2.0, 'M': 1.0, 'F':-1.0, 'P':-2.0, 'S':-2.0, 'T': 0.0, 'W':-3.0, 'Y':-1.0, 'V': 4.0, 'B':-3.0, 'Z':-2.0, 'X':-1.0, '*':-4.0 },
    109          'B': { 'A':-2.0, 'R':-1.0, 'N': 3.0, 'D': 4.0, 'C':-3.0, 'Q': 0.0, 'E': 1.0, 'G':-1.0, 'H': 0.0, 'I':-3.0, 'L':-4.0, 'K': 0.0, 'M':-3.0, 'F':-3.0, 'P':-2.0, 'S': 0.0, 'T':-1.0, 'W':-4.0, 'Y':-3.0, 'V':-3.0, 'B': 4.0, 'Z': 1.0, 'X':-1.0, '*':-4.0 },
    110          'Z': { 'A':-1.0, 'R': 0.0, 'N': 0.0, 'D': 1.0, 'C':-3.0, 'Q': 3.0, 'E': 4.0, 'G':-2.0, 'H': 0.0, 'I':-3.0, 'L':-3.0, 'K': 1.0, 'M':-1.0, 'F':-3.0, 'P':-1.0, 'S': 0.0, 'T':-1.0, 'W':-3.0, 'Y':-2.0, 'V':-2.0, 'B': 1.0, 'Z': 4.0, 'X':-1.0, '*':-4.0 },
    111          'X': { 'A': 0.0, 'R':-1.0, 'N':-1.0, 'D':-1.0, 'C':-2.0, 'Q':-1.0, 'E':-1.0, 'G':-1.0, 'H':-1.0, 'I':-1.0, 'L':-1.0, 'K':-1.0, 'M':-1.0, 'F':-1.0, 'P':-2.0, 'S': 0.0, 'T': 0.0, 'W':-2.0, 'Y':-1.0, 'V':-1.0, 'B':-1.0, 'Z':-1.0, 'X':-1.0, '*':-4.0 },
    112          '*': { 'A':-4.0, 'R':-4.0, 'N':-4.0, 'D':-4.0, 'C':-4.0, 'Q':-4.0, 'E':-4.0, 'G':-4.0, 'H':-4.0, 'I':-4.0, 'L':-4.0, 'K':-4.0, 'M':-4.0, 'F':-4.0, 'P':-4.0, 'S':-4.0, 'T':-4.0, 'W':-4.0, 'Y':-4.0, 'V':-4.0, 'B':-4.0, 'Z':-4.0, 'X':-4.0, '*': 1.0 }
    113      }
    114
    115 -    def __init__(self, matrix=BLOSUM62):
    116          self._matrix = matrix
    117
    118 -    def score(self, x, y):
    119          try:
    120              return self._matrix[x][y]
    121          except KeyError as ke:
    122              raise ResidueNotFoundError(ke.message)
    123
    124      @staticmethod
    125 -    def parse(string):
    126          """
    127          Parse a standard scoring matrix file, where the first row and
    128          column are residue labels.
    129
    130          @param string: scoring matrix string
    131          @type string: str
    132
    133          @rtype: L{SimilarityMatrix}
    134          """
    135
    136          residues = {}
    137          matrix = {}
    138
    139          for line in string.splitlines():
    140              if not line.strip() or line.startswith("#"):
    141                  continue
    142
    143              if not residues:
    144                  residues = line.split()
    145
    146              else:
    147                  items = line.split()
    148                  if len(items) != len(residues) + 1:
    149                      raise ValueError("{0} scoring columns expected".format(len(residues)))
    150
    151                  try:
    152                      aa, scores = items[0], map(float, items[1:])
    153                      matrix[aa] = dict((residues[i], s) for i, s in enumerate(scores))
    154                  except (KeyError, ValueError):
    155                      raise ValueError("Corrupt scoring matrix")
    156
    157          return SimilarityMatrix(matrix)
    158
    159
    160 -class AbstractAlignmentAlgorithm(object):
    161      """
    162      Base class for all sequence alignment algorithms.
    163
    164      This class was designed with simple sequence alignment algorithms in mind.
    165      Implementors have full control over the behavior of the scoring function and
    166      the dynamic programming matrix, but implementing things that require
    167      additional matrices (such as affine gap penalties) might be trickier.
    168
    169      @param scoring: scoring matrix
    170      @type scoring: L{AbstractScoringMatrix}
    171      @param gap: simple gap penalty
    172      @type gap: float
    173      """
    174
    175      __metaclass__ = ABCMeta
    176
    177 -    def __init__(self, scoring=IdentityMatrix(), gap=0):
    178
    179          if not isinstance(scoring, AbstractScoringMatrix):
    180              raise TypeError(scoring)
    181
    182          self._gap = float(gap)
    183          self._scoring = scoring
    184
    185      @property
    186 -    def gap(self):
    187          """
    188          Simple gap penalty
    189          @rtype: float
    190          """
    191          return self._gap
    192
    193      @property
    194 -    def scoring_matrix(self):
    195          """
    196          Scoring matrix
    197          @rtype: L{AbstractScoringMatrix}
    198          """
    199          return self._scoring
    200
    201 -    def align(self, query, subject):
    202          """
    203          Align two sequences and return the optimal alignment.
    204
    205          @param query: first sequence
    206          @type query: L{AbstractSequence}
    207          @param subject: second sequence
    208          @type subject: L{AbstractSequence}
    209
    210          @rtype: L{AlignmentResult}
    211          """
    212          if query.length == 0 or subject.length == 0:
    213              raise ValueError("Can't align zero length sequence")
    214
    215          # working with string sequences results in a massive speed-up
    216          qseq = ["*"] + self._sequence(query)
    217          sseq = ["*"] + self._sequence(subject)
    218
    219          # 1. create a dynamic programming matrix
    220          matrix = []
    221          rows, cols = len(query), len(subject)
    222
    223          for i in range(rows + 1):
    224              matrix.append([])
    225              for j in range(cols + 1):
    226                  matrix[i].append(None)
    227
    228          # 2. initialize the first row and column
    229          self._initialize(matrix)
    230
    231          # fill
    232          for i in range(1, rows + 1):
    233              for j in range(1, cols + 1):
    234                  score = self._score(qseq[i], sseq[j])
    235                  self._fill(matrix, i, j, score)
    236
    237          # 3. compute alignment
    238          return self._traceback(matrix, query, subject)
    239
    240 -    def _sequence(self, s):
    241          """
    242          Extract and return the string sequence of {s}.
    243
    244          @param s: sequence object
    245          @type s: L{AbstractSequence}
    246
    247          @rtype: list of str
    248          """
    249          return list(s.sequence)
    250
    251      @abstractmethod
    252 -    def _initialize(self, matrix):
    253          """
    254          Initialize (typically the first row and column) of the dynamic
    255          programming matrix.
    256
    257          @param matrix: list (2D)
    258          @type matrix: list
    259          """
    260          pass
    261
    262 -    def _score(self, residue1, residue2):
    263          """
    264          Retrieve the pairwise score of two residues using the current
    265          scoring matrix.
    266
    267          @rtype: float
    268          """
    269          return self._scoring.score(residue1, residue2)
    270
    271 -    def _fill(self, matrix, i, j, score):
    272          """
    273          Compute and set the best score that leads to cell i,j in the dynamic
    274          programming matrix: right, down or diagonal.
    275
    276          See also L{AbstractAlignmentAlgorithm._max}.
    277
    278          @param score: pairwise score at matrix[i][j]
    279          @type score: float
    280          @return: the best score
    281          @rtype: float
    282          """
    283
    284          match = matrix[i-1][j-1] + score
    285          insertion = matrix[i][j-1] + self._gap
    286          deletion = matrix[i-1][j] + self._gap
    287
    288          best = self._max(match, insertion, deletion)
    289          matrix[i][j] = best
    290
    291          return best
    292
    293      @abstractmethod
    294 -    def _max(self, match, insertion, deletion):
    295          """
    296          Choose the best score among all given possibilities:
    297          scores for match, insertion and deletion. This will determine
    298          the direction taken at each step while building the dynamic programming
    299          matrix (diagonal, down or right).
    300
    301          This is an expected notable point of divergence for most sequence
    302          alignment algorithms.
    303          """
    304          pass
    305
    306 -    def _traceback(self, m, seq1, seq2):
    307          """
    308          Trace back and return the optimal alignment.
    309          """
    310
    311          query = []
    312          subject = []
    313
    314          # working with string sequences results in a massive speed-up
    315          qseq = ["*"] + self._sequence(seq1)
    316          sseq = ["*"] + self._sequence(seq2)
    317
    318          i, j = self._terminus(m)
    319          qstart, start = i, j
    320          qend, end = i, j
    321          score = m[i][j]
    322
    323          while self._expandable(m, i, j):
    324
    325              if i > 0 and j > 0 and m[i][j] == (m[i-1][j-1] + self._score(qseq[i], sseq[j])):
    326                  query.append(seq1.residues[i])
    327                  subject.append(seq2.residues[j])
    328                  qstart, start = i, j
    329                  i, j = i - 1, j - 1
    330
    331              elif i > 0 and  m[i][j] == (m[i-1][j] + self._gap):
    332                  query.append(seq1.residues[i])
    333                  subject.append(ResidueInfo(-1, seq2.alphabet.GAP))
    334                  qstart = i
    335                  i = i - 1
    336
    337              elif j > 0 and  m[i][j] == (m[i][j-1] + self._gap):
    338                  query.append(ResidueInfo(-1, seq1.alphabet.GAP))
    339                  subject.append(seq2.residues[j])
    340                  start = j
    341                  j = j - 1
    342
    343              else:
    344                  assert False
    345
    346          query.reverse()
    347          subject.reverse()
    348
    349          aligned_query = RichSequence(seq1.id, seq1.header, query, seq1.type)
    350          aligned_subject = RichSequence(seq2.id, seq2.header, subject, seq2.type)
    351
    352          return AlignmentResult(score, aligned_query, aligned_subject, qstart, qend, start, end)
    353
    354      @abstractmethod
    355 -    def _terminus(self, matrix):
    356          """
    357          Find the coordinates of the optimal alignment's right endpoint in the
    358          dynamic programming matrix. This is the starting point of a traceback.
    359
    360          @param matrix: the complete dynamic programming matrix
    361          @type matrix: 2D list
    362
    363          @rtype: 2-tuple (i, j)
    364          """
    365          pass
    366
    367      @abstractmethod
    368 -    def _expandable(self, i, j):
    369          """
    370          Return True if the traceback procedure must not terminate at
    371          position C{i,j} in the dynamic programming matrix.
    372
    373          @rtype: bool
    374          """
    375          pass
    376
    377
    378 -class GlobalAlignmentAlgorithm(AbstractAlignmentAlgorithm):
    379      """
    380      Needleman-Wunsch global sequence alignment.
    381      """
    382
    383 -    def __init__(self, scoring=IdentityMatrix(), gap=0):
    384          super(GlobalAlignmentAlgorithm, self).__init__(scoring, gap)
    385
    386 -    def _initialize(self, matrix):
    387
    388          for i in range(len(matrix)):
    389              matrix[i][0] = self._gap * i
    390          for j in range(len(matrix[0])):
    391              matrix[0][j] = self._gap * j
    392
    393 -    def _max(self, match, insertion, deletion):
    394          return max(match, insertion, deletion)
    395
    396 -    def _terminus(self, matrix):
    397
    398          i = len(matrix) - 1
    399          j = len(matrix[0]) - 1
    400
    401          return (i, j)
    402
    403 -    def _expandable(self, matrix, i, j):
    404          return i > 0 or j > 0
    405
    406 -class LocalAlignmentAlgorithm(AbstractAlignmentAlgorithm):
    407      """
    408      Smith-Waterman local sequence alignment.
    409      """
    410
    411      START = 0
    412      """
    413      Score for initiation of a new local alignment
    414      """
    415
    416 -    def __init__(self, scoring=IdentityMatrix(), gap=-1):
    417          super(LocalAlignmentAlgorithm, self).__init__(scoring, gap)
    418
    419 -    def _initialize(self, matrix):
    420
    421          for i in range(len(matrix)):
    422              matrix[i][0] = LocalAlignmentAlgorithm.START
    423          for j in range(len(matrix[0])):
    424              matrix[0][j] = LocalAlignmentAlgorithm.START
    425
    426 -    def _max(self, match, insertion, deletion):
    427          return max(match, insertion, deletion, LocalAlignmentAlgorithm.START)
    428
    429 -    def _terminus(self, matrix):
    430
    431          maxi, maxj = 0, 0
    432
    433          for i in range(len(matrix)):
    434              for j in range(len(matrix[i])):
    435                  if matrix[i][j] > matrix[maxi][maxj]:
    436                      maxi, maxj = i, j
    437
    438          return (maxi, maxj)
    439
    440 -    def _expandable(self, matrix, i, j):
    441          return matrix[i][j] != LocalAlignmentAlgorithm.START
    442
    443
    444 -class AlignmentResult(object):
    445      """
    446      Represents a pairwise sequence alignment result.
    447
    448      @param score: raw alignment score
    449      @type score: float
    450      @param query: aligned query sequence (with gaps)
    451      @type query: L{AbstractSequence}
    452      @param subject: aligned subject sequence (with gaps)
    453      @type subject: L{AbstractSequence}
    454      @param qstart: query start position
    455      @type qstart: int
    456      @param qend: query end position
    457      @type qend: int
    458      @param start: subject start position
    459      @type start: int
    460      @param end: subject end position
    461      @type end: int
    462      """
    463
    464 -    def __init__(self, score, query, subject, qstart, qend, start, end):
    465
    466          if not isinstance(query, AbstractSequence):
    467              raise TypeError(query)
    468          if not isinstance(subject, AbstractSequence):
    469              raise TypeError(query)
    470
    471          if not (len(query) == len(subject)):
    472              raise ValueError("Corrupt alignment")
    473
    474          self._score = float(score)
    475          self._query = query
    476          self._subject = subject
    477          self._qstart = int(qstart)
    478          self._qend = int(qend)
    479          self._start = int(start)
    480          self._end = int(end)
    481          self._identicals = 0
    482          self._gaps = 0
    483          self._length = 0
    484
    485          if query.length > 0 and subject.length > 0:
    486
    487              if not 1 <= qstart <= qend:
    488                  raise ValueError("Invalid query start/end positions")
    489              if not 1 <= start <= end:
    490                  raise ValueError("Invalid subject start/end positions")
    491
    492              qgap = query.alphabet.GAP
    493              sgap = subject.alphabet.GAP
    494
    495              for q, s in zip(query, subject):
    496                  if q.type == qgap or s.type == sgap:
    497                      self._gaps += 1
    498                  elif q.type == s.type:
    499                      self._identicals += 1
    500
    501              self._length = (self._gaps + (qend - qstart + 1) + (end - start + 1)) / 2
    502
    503          else:
    504              if (score + qstart + qend + start + end) != 0:
    505                  raise ValueError("Corrupt alignment")
    506              self._length = 0
    507
    508
    509 -    def __str__(self):
    510          string = "{0.qstart:5} {0.query.sequence:} {0.qend:<5}\n"
    511          string += "{0.start:5} {0.subject.sequence:} {0.end:<5}"
    512          return string.format(self)
    513
    514      @property
    515 -    def is_empty(self):
    516          """
    517          Return True if this is an empty alignment (i.e. no matches)
    518          @rtype: bool
    519          """
    520          return self.length == 0 or self.gaps == self.length
    521
    522      @property
    523 -    def score(self):
    524          """
    525          Raw alignment score
    526          @rtype: float
    527          """
    528          return self._score
    529
    530      @property
    531 -    def query(self):
    532          """
    533          Aligned query sequence (with gaps)
    534          @rtype: L{AbstractSequence}
    535          """
    536          return self._query
    537
    538      @property
    539 -    def subject(self):
    540          """
    541          Aligned subject sequence (with gaps)
    542          @rtype: L{AbstractSequence}
    543          """
    544          return self._subject
    545
    546      @property
    547 -    def qstart(self):
    548          """
    549          Query start position
    550          @rtype: int
    551          """
    552          return self._qstart
    553
    554      @property
    555 -    def qend(self):
    556          """
    557          Query end position
    558          @rtype: int
    559          """
    560          return self._qend
    561
    562      @property
    563 -    def start(self):
    564          """
    565          Subject start position
    566          @rtype: int
    567          """
    568          return self._start
    569
    570      @property
    571 -    def end(self):
    572          """
    573          Subject end position
    574          @rtype: int
    575          """
    576          return self._end
    577
    578      @property
    579 -    def identicals(self):
    580          """
    581          Number of identical residues
    582          @rtype: int
    583          """
    584          return self._identicals
    585
    586      @property
    587 -    def identity(self):
    588          """
    589          Percentage of identical residues
    590          @rtype: int
    591          """
    592          return float(self._identicals) / self._length
    593
    594      @property
    595 -    def gaps(self):
    596          """
    597          Total number of gaps (query + subject)
    598          @rtype: int
    599          """
    600          return self._gaps
    601
    602      @property
    603 -    def length(self):
    604          """
    605          Alignment length (query + subject + gaps / 2)
    606          @rtype: int
    607          """
    608          return self._length
    609
    610 -    def alignment(self):
    611          """
    612          @return: as a sequence alignment object
    613          @rtype: L{SequenceAlignment}
    614          """
    615          return SequenceAlignment([self.query, self.subject])
    616