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"""
Parser module specific to FreeContact predictions
"""
__author__ = "Felix Simkovic"
__date__ = "12 Oct 2016"
__version__ = "0.1"
import re
from conkit.io._parser import ContactFileParser
from conkit.core.contact import Contact
from conkit.core.contactmap import ContactMap
from conkit.core.contactfile import ContactFile
RE_SPLIT = re.compile(r"\s+")
[docs]class FreeContactParser(ContactFileParser):
"""Class to parse a FreeContact contact file
"""
def __init__(self):
super(FreeContactParser, self).__init__()
[docs] def read(self, f_handle, f_id="freecontact"):
"""Read a contact file
Parameters
----------
f_handle
Open file handle [read permissions]
f_id : str, optional
Unique contact file identifier
Returns
-------
:obj:`~conkit.core.contactfile.ContactFile`
"""
hierarchy = ContactFile(f_id)
contact_map = ContactMap("map_1")
hierarchy.add(contact_map)
for line in f_handle:
line = line.strip()
if line:
res1_seq, res1, res2_seq, res2, raw_score, _ = RE_SPLIT.split(line)
contact = Contact(int(res1_seq), int(res2_seq), float(raw_score))
contact.res1 = res1
contact.res2 = res2
contact_map.add(contact)
hierarchy.method = "Contact map predicted using FreeContact"
return hierarchy
[docs] def write(self, f_handle, hierarchy):
"""Write a contact file instance to to file
Parameters
----------
f_handle
Open file handle [write permissions]
hierarchy : :obj:`~conkit.core.contactfile.ContactFile`, :obj:`~conkit.core.contactmap.ContactMap`
or :obj:`~conkit.core.contact.Contact`
Raises
------
:exc:`RuntimeError`
More than one contact map in the hierarchy
"""
contact_file = self._reconstruct(hierarchy)
if len(contact_file) > 1:
raise RuntimeError("More than one contact map provided")
content = ""
for contact_map in contact_file:
for contact in contact_map:
line = "{res1_seq} {res1} {res2_seq} {res2} {raw_score} 0\n"
line = line.format(
res1_seq=contact.res1_seq,
res2_seq=contact.res2_seq,
res1=contact.res1,
res2=contact.res2,
raw_score=contact.raw_score,
)
content += line
f_handle.write(content)