def test_fdr_decoy_adduct_selection_saves_corr():
db_mock = MagicMock(DB)
db_mock.select.return_value = [(1, )]
fdr = FDR(0, 0, 2, ['+H', '+K'], db_mock)
def assert_df_values_equal(self, other):
assert set(self) == set(other)
exp_target_decoy_df = pd.DataFrame([(1, '+H', '+He'), (1, '+H', '+Li'),
(1, '+K', '+He'), (1, '+K', '+Li')],
columns=['sf_id', 'ta', 'da'])
fdr._save_target_decoy_df = MagicMock(
side_effect=lambda: assert_df_values_equal(exp_target_decoy_df, fdr.
td_df))
fdr.decoy_adduct_selection()
class SearchJob(object):
""" Main class responsible for molecule search. Uses other modules of the engine.
Args
----------
ds_name : string
A dataset short name
"""
def __init__(self, client_email, ds_name):
self.sm_config = SMConfig.get_conf()
self.client_email = client_email
self.ds_name = ds_name
self.ds_id = None
self.job_id = None
self.sc = None
self.db = None
self.ds = None
self.fdr = None
self.formulas = None
self.ds_config = None
self.wd_manager = None
def _read_ds_config(self):
with open(self.wd_manager.ds_config_path) as f:
self.ds_config = json.load(f)
def _configure_spark(self):
logger.info('Configuring Spark')
sconf = SparkConf()
for prop, value in self.sm_config['spark'].iteritems():
if prop.startswith('spark.'):
sconf.set(prop, value)
if 'aws' in self.sm_config:
sconf.set("spark.hadoop.fs.s3a.access.key",
self.sm_config['aws']['aws_access_key_id'])
sconf.set("spark.hadoop.fs.s3a.secret.key",
self.sm_config['aws']['aws_secret_access_key'])
sconf.set("spark.hadoop.fs.s3a.impl",
"org.apache.hadoop.fs.s3a.S3AFileSystem")
# sconf.set("spark.python.profile", "true")
self.sc = SparkContext(master=self.sm_config['spark']['master'],
conf=sconf,
appName='SM engine')
if not self.sm_config['spark']['master'].startswith('local'):
self.sc.addPyFile(join(local_path(proj_root()), 'sm.zip'))
def _init_db(self):
logger.info('Connecting to the DB')
self.db = DB(self.sm_config['db'])
self.sf_db_id = self.db.select_one(
DB_ID_SEL, self.ds_config['database']['name'])[0]
def store_job_meta(self):
""" Store search job metadata in the database """
logger.info('Storing job metadata')
self.ds_id = int(self.db.select_one(DS_ID_SEL, self.ds_name)[0])
self.job_id = self.ds_id
self.db.alter(DEL_JOB_SQL, self.job_id)
rows = [(self.job_id, self.sf_db_id, self.ds_id,
datetime.now().strftime('%Y-%m-%d %H:%M:%S'))]
self.db.insert(JOB_INS, rows)
rows = [(self.job_id, adduct)
for adduct in self.ds_config['isotope_generation']['adducts']]
self.db.insert(ADDUCT_INS, rows)
def run(self, input_path, ds_config_path, clean=False):
""" Entry point of the engine. Molecule search is completed in several steps:
* Copying input data to the engine work dir
* Conversion input data (imzML+ibd) to plain text format. One line - one spectrum data
* Generation and saving to the database theoretical peaks for all formulas from the molecule database
* Molecules search. The most compute intensive part. Spark is used to run it in distributed manner.
* Saving results (isotope images and their metrics of quality for each putative molecule) to the database
Args
-------
input_path : string
Path to the dataset folder with .imzML and .ibd files
ds_config_path: string
Path to the dataset config file
clean : bool
Clean all interim data files before starting molecule search
"""
try:
self.wd_manager = WorkDirManager(self.ds_name)
if clean:
self.wd_manager.clean()
self.wd_manager.copy_input_data(input_path, ds_config_path)
self._read_ds_config()
logger.info('Dataset config:\n%s', pformat(self.ds_config))
self._configure_spark()
self._init_db()
if not self.wd_manager.exists(self.wd_manager.txt_path):
imzml_converter = ImzmlTxtConverter(
self.ds_name, self.wd_manager.local_dir.imzml_path,
self.wd_manager.local_dir.txt_path,
self.wd_manager.local_dir.coord_path)
imzml_converter.convert()
if not self.wd_manager.local_fs_only:
self.wd_manager.upload_to_remote()
self.ds = Dataset(self.sc, self.ds_name, self.client_email,
input_path, self.ds_config, self.wd_manager,
self.db)
self.ds.save_ds_meta()
self.store_job_meta()
theor_peaks_gen = TheorPeaksGenerator(self.sc, self.sm_config,
self.ds_config)
theor_peaks_gen.run()
target_adducts = self.ds_config['isotope_generation']['adducts']
self.fdr = FDR(self.job_id,
self.sf_db_id,
decoy_sample_size=20,
target_adducts=target_adducts,
db=self.db)
self.fdr.decoy_adduct_selection()
self.formulas = FormulasSegm(self.job_id, self.sf_db_id,
self.ds_config, self.db)
# search_alg = MSMBasicSearch(self.sc, self.ds, self.formulas, self.fdr, self.ds_config)
search_alg = MSMExtraFeats(self.sc, self.ds, self.formulas,
self.fdr, self.ds_config)
sf_metrics_df, sf_iso_images = search_alg.search()
search_results = SearchResults(
self.sf_db_id, self.ds_id, self.job_id, self.ds_name,
self.formulas.get_sf_adduct_peaksn(), self.db, self.sm_config,
self.ds_config)
search_results.sf_metrics_df = sf_metrics_df
search_results.sf_iso_images = sf_iso_images
search_results.metrics = search_alg.metrics
search_results.nrows, search_results.ncols = self.ds.get_dims()
search_results.store()
es = ESExporter(self.sm_config)
es.index_ds(self.db, self.ds_name,
self.ds_config['database']['name'])
except Exception:
exc_type, exc_value, exc_traceback = sys.exc_info()
logger.error('\n'.join(
traceback.format_exception(exc_type, exc_value,
exc_traceback)))
finally:
if self.sc:
# self.sc.show_profiles()
self.sc.stop()
if self.db:
self.db.close()