def run_mammoth(prediction_id, experiment_id):
"""Runs mammoth on two structures, returns results object, doesn't store"""
p_structure = session.query(Structure).get(prediction_id)
assert p_structure
e_structure = session.query(Structure).get(experiment_id)
assert e_structure
base_dir = os.getcwd()
work_dir = os.path.join(base_dir, "p{0}_e{1}_mammoth".format(prediction_id, experiment_id))
os.mkdir(work_dir)
os.chdir(work_dir)
prediction_file = "p{0}.pdb".format(prediction_id)
experiment_file = "e{0}.pdb".format(experiment_id)
write_struct_file(prediction_file, p_structure)
write_struct_file(experiment_file, e_structure)
mammoth_file = "p{0}_e{1}.mammoth".format(prediction_id, experiment_id)
mcl = MammothCL(experiment_file, prediction_file, cwd=work_dir, output=mammoth_file)
m = Mammoth(mcl, parse=True)
mscore = m.run()
os.chdir(base_dir)
files = os.listdir(work_dir)
for f in files:
os.remove(os.path.join(work_dir, f))
os.removedirs(work_dir)
session.close()
return mscore
def structure_mammoth(prediction_id, experiment_id, ptype, etype, base_dir=None, dbstore=True, version=1,
debug=False, cleanup=True, table_destination="default", fake_mammoth=False):
"""
Takes the hpf DB structure IDs of two protein structures. Optionally checks for pre-computed
mammoth in DB (if exists, returns). Fetches PDB files for both structures to local storage,
runs mammoth on structures, and optionally stores mammoth results in DB (hpf, structure_mammoth tbl).
Creates directory p<prediction_id>_e<experiment_id>_mammoth in given base_dir. Removes this directory
if cleanup is True.
version is optional if when specifying dbstore=True, you want to check for and add a specific version
(field in hpf.structure_mammoth) of structure->structure mammoth result. Defaults to 1
"""
from hpf.pdb.mammoth import Mammoth, MammothAlignment, MammothCL
from hpf.hddb.db import Session, Structure, Mammoth as MammothORM, StructureMammoth, StructureMammoth1186, StructureMammoth_class_lookup, push_to_db
# Init session and check for pre-existing mammoth (optional)
#session = Session()
if dbstore:
# Check StructureMammoth (hpf.structure_mammoth) for structure IDs
previous = _sm_query(prediction_id, experiment_id, version)
if previous:
if debug:
print "Previous version of Struct->Struct Mammoth exists: {0}".format(previous)
return previous
# Check Mammoth (hpf.mammoth) for structure IDs - if exists, transfer values, do not rerun Mammoth
mammoth_dbo = _mammoth_query(prediction_id, experiment_id)
if mammoth_dbo:
if debug:
print "Struct->Struct comparison exists in Mammoth table (hpf.mammoth): {0}".format(mammoth_dbo),
print "Adding to StructureMammoth table and returning"
SM = StructureMammoth_class_lookup[table_destination]
sm_dbo = SM(
prediction_id=mammoth_dbo.p_structure_key,
experiment_id=mammoth_dbo.e_structure_key,
prediction_type=ptype,
experiment_type=etype,
ini_psi=mammoth_dbo.ini_psi,
ini_rms=mammoth_dbo.ini_rms,
end_psi=mammoth_dbo.end_psi,
end_rms=mammoth_dbo.end_rms,
zscore=mammoth_dbo.zscore,
evalue=mammoth_dbo.evalue,
version=version)
push_to_db(session, sm_dbo, raise_on_duplicate=False)
if debug:
print "Added: {0}".format(sm_dbo)
return sm_dbo
if fake_mammoth:
#-------------------------------------------------------------------------------------
# MANUAL BREAK: IF NO RESULTS IN THE DB, RETURN LARGE SCORE TO INDICATE MAMMOTH NECESSARY
#print "Returning FALSE MAMMOTH"
SM = StructureMammoth_class_lookup[table_destination]
return SM(
prediction_id=prediction_id,
experiment_id=experiment_id,
prediction_type=ptype,
experiment_type=etype,
ini_psi=0.0,
ini_rms=0.0,
end_psi=0.0,
end_rms=0.0,
zscore=100000.0,
evalue=0.0,
version=version)
#-------------------------------------------------------------------------------------
# Check input workdir
if not base_dir:
base_dir = os.getcwd()
if not os.path.isdir(base_dir):
raise Exception("Work dir '{0}' is not a valid directory".format(base_dir))
# Get prediction and experiment struct DBOs
p_structure = session.query(Structure).get(prediction_id)
if not (p_structure):
raise Exception("Prediction structure ({0}) not found in DB".format(prediction_id,))
e_structure = session.query(Structure).get(experiment_id)
if not (e_structure):
raise Exception("Experiment structure ({0}) not found in DB".format(experiment_id,))
# Set up working environment
work_dir = os.path.join(base_dir, "p{0}_e{1}_mammoth".format(prediction_id, experiment_id))
os.mkdir(work_dir)
os.chdir(work_dir)
prediction_file = "p{0}.pdb".format(prediction_id)
experiment_file = "e{0}.pdb".format(experiment_id)
write_struct_file(prediction_file, p_structure)
write_struct_file(experiment_file, e_structure)
# Run mammoth (via hpf.pdb.mammoth Mammoth), parse results
mammoth_file = "p{0}_e{1}.mammoth".format(prediction_id, experiment_id)
mcl = MammothCL(experiment_file, prediction_file, cwd=work_dir, output=mammoth_file)
m = Mammoth(mcl, parse=True)
mscore = m.run()
# (Optional) store structure-structure mammoth in DB
SM = StructureMammoth_class_lookup[table_destination]
sm_dbo = SM(
prediction_id=prediction_id,
experiment_id=experiment_id,
prediction_type=ptype,
experiment_type=etype,
ini_psi=mscore.ini_psi,
ini_rms=mscore.ini_rms,
end_psi=mscore.end_psi,
end_rms=mscore.end_rms,
zscore=mscore.zscore,
evalue=mscore.evalue,
version=version)
if dbstore:
push_to_db(session, sm_dbo, raise_on_duplicate=False)
# Complete and (optional) cleanup
print "Mammothing {0} against {1} complete (zscore {2})".format(prediction_id, experiment_id, mscore.zscore)
os.chdir(base_dir)
if cleanup:
files = os.listdir(work_dir)
for file in files: os.remove(os.path.join(work_dir,file))
os.removedirs(work_dir)
session.close()
return sm_dbo
