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# Copyright (c) 2005 Gavin E. Crooks <gec@threeplusone.com>
#
# This software is distributed under the MIT Open Source License.
# <http://www.opensource.org/licenses/mit-license.html>
#
# Permission is hereby granted, free of charge, to any person obtaining a
# copy of this software and associated documentation files (the "Software"),
# to deal in the Software without restriction, including without limitation
# the rights to use, copy, modify, merge, publish, distribute, sublicense,
# and/or sell copies of the Software, and to permit persons to whom the
# Software is furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included
# in all copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
# THE SOFTWARE.
#
""" Read and write the CLUSTAL sequence file format.
See :
- http://www.cmpharm.ucsf.edu/~goh/Treecorr/sampleAlignment.html
- http://www.bioperl.org/wiki/ClustalW_multiple_alignment_format
Ref :
- Higgins D., Thompson J., Gibson T., Thompson J.D., Higgins D.G., Gibson
T.J. (1994). CLUSTAL W: improving the sensitivity of progressive multiple
sequence alignment through sequence weighting, position-specific gap
penalties and weight matrix choice. Nucleic Acids Res. 22:4673-4680.
"""
# TODO: What happens if CLUSTAL is not the first line of the file?
import re
from typing import Iterator, Optional, TextIO
from ..seq import Alphabet, Seq, SeqList
from ..utils import Token
__all__ = ("example", "names", "extensions", "read")
example = """
CLUSTAL W (1.81) multiple sequence alignment
CXCR3_MOUSE --------------------------LENSTSPYDYGENESD-------FSDSPPCPQDF
BLR_HUMAN --------------------------LENLEDLF-WELDRLD------NYNDTSLVENH-
CXCR1_HUMAN --------------------------MSNITDPQMWDFDDLN-------FTGMPPADEDY
CXCR4_MURINE -----------------------------------YTSDN---------YSGSGDYDSNK
: : :.. ..
CXCR3_MOUSE -SL-------NFDRTFLPALYSLLFLLGLLGNGAVAAVLLSQRTALSSTDTFLLHLAVAD
BLR_HUMAN --LC-PATMASFKAVFVPVAYSLIFLLGVIGNVLVLVILERHRQTRSSTETFLFHLAVAD
CXCR1_HUMAN -SPC-MLETETLNKYVVIIAYALVFLLSLLGNSLVMLVILYSRVGRSVTDVYLLNLALAD
CXCR4_MURINE -EPC-RDENVHFNRIFLPTIYFIIFLTGIVGNGLVILVMGYQKKLRSMTDKYRLHLSVAD
:. .: * ::** .::** * :: : * *: : ::*::**
CXCR3_MOUSE VLLVLTLPLWAVDAA-VQWVFGPGLCKVAGALFNINFYAGAFLLACISFDRYLSIVHATQ
BLR_HUMAN LLLVFILPFAVAEGS-VGWVLGTFLCKTVIALHKVNFYCSSLLLACIAVDRYLAIVHAVH
CXCR1_HUMAN LLFALTLPIWAASKV-NGWIFGTFLCKVVSLLKEVNFYSGILLLACISVDRYLAIVHATR
CXCR4_MURINE LLFVITLPFWAVDAM-ADWYFGKFLCKAVHIIYTVNLYSSVLILAFISLDRYLAIVHATN
:*:.: **: ... * :* ***.. : :*:*.. ::** *:.****:****..
"""
names = (
"clustal",
"clustalw",
)
extensions = ("aln",)
header_line = re.compile(r"(CLUSTAL.*)$")
# (sequence_id) (Sequence) (Optional sequence number)
seq_line = re.compile(r"(\s*\S+\s+)(\S+)\s*(\d*)\s*$")
# Saved group includes variable length leading space.
# Must consult a seq_line to figure out how long the leading space is since
# the maximum CLUSTAL ids length (normally 10 characters) can be changed.
match_line = re.compile(r"([\s:\.\*]*)$")
def iterseq(fin: TextIO, alphabet: Optional[Alphabet] = None) -> Iterator[Seq]:
"""Iterate over the sequences in the file."""
# Default implementation
return iter(read(fin, alphabet))
def read(fin: TextIO, alphabet: Optional[Alphabet] = None) -> SeqList:
alphabet = Alphabet(alphabet)
seq_ids = []
seqs: list = []
block_count = 0
data_len = 0
for token in _scan(fin):
if token.typeof == "begin_block":
block_count = 0
elif token.typeof == "seq_id":
if len(seqs) <= block_count:
seq_ids.append(token.data)
seqs.append([])
elif token.typeof == "seq":
data = token.data
assert data is not None
if not alphabet.alphabetic(data):
raise ValueError(
"Character on line: %d not in alphabet: %s : %s"
% (token.lineno, alphabet, data)
)
seqs[block_count].append(data)
if block_count == 0:
data_len = len(data)
elif data_len != len(data):
raise ValueError("Inconsistent line lengths")
block_count += 1
seqs = [Seq("".join(s), alphabet, name=i) for s, i in zip(seqs, seq_ids)]
return SeqList(seqs)
# 1) The word "CLUSTAL" should be the first word on the first line of the file.
# (But sometimes isn't.)
# 2) The alignment is displayed in blocks of fixed length.
# 3) Each line in the block corresponds to one sequence.
# 4) Each sequence line starts with a sequence name followed by at least one
# space and then the sequence.
def _scan(fin: TextIO) -> Iterator[Token]:
"""Scan a clustal format MSA file and yield tokens.
The basic file structure is
begin_document
header?
(begin_block
(seq_id seq seq_index?)+
match_line?
end_block)*
end_document
Usage:
for token in scan(clustal_file):
do_something(token)
"""
header, body, block = range(3)
yield Token("begin")
leader_width = -1
state = header
for L, line in enumerate(fin):
if state == header:
if line.isspace():
continue
m = header_line.match(line)
state = body
if m is not None:
yield Token("header", m.group())
continue
# Just keep going and hope for the best.
# else:
# raise ValueError("Cannot find required header")
if state == body:
if line.isspace():
continue
yield Token("begin_block")
state = block
# fall through to block
if state == block:
if line.isspace():
yield Token("end_block")
state = body
continue
m = match_line.match(line)
if m is not None:
yield Token("match_line", line[leader_width:-1])
continue
m = seq_line.match(line)
if m is None:
raise ValueError("Parse error on line: %d (%s)" % (L, line))
leader_width = len(m.group(1))
yield Token("seq_id", m.group(1).strip())
yield Token("seq", m.group(2).strip())
if m.group(3):
yield Token("seq_num", m.group(3))
continue
# END state blocks. If I ever get here something has gone terrible wrong
raise RuntimeError() # pragma: nocover
if state == block:
yield Token("end_block")
yield Token("end")
def write(fout: TextIO, seqs: SeqList) -> None:
"""Write 'seqs' to 'fout' as text in clustal format"""
header = "CLUSTAL W (1.81) multiple sequence alignment"
name_width = 17
seq_width = 60
print(header, end="\n\n", file=fout)
L = max(len(s) for s in seqs)
for block in range(0, L, seq_width):
for s in seqs:
start = min(block, len(s))
end = min(start + seq_width, len(s))
print(s.name.ljust(name_width), end="", file=fout)
print(s[start:end], file=fout)
print(file=fout)
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