def set_scoring_function(parser, receptor, ligand, minion_id):
"""Set scoring function and docking models"""
scoring_functions = []
adapters = []
if parser.args.scoring_function and os.path.exists(
parser.args.scoring_function):
# Multiple scoring functions found
functions = ScoringConfiguration.parse_file(
parser.args.scoring_function)
else:
if parser.args.scoring_function:
functions = {parser.args.scoring_function: '1.0'}
else:
functions = {DEFAULT_SCORING_FUNCTION: '1.0'}
for scoring_function, weight in functions.items():
log.info("[Minion %d] Loading scoring function..." % minion_id)
scoring_function_module = "lightdock.scoring.%s.driver" % scoring_function
module = importlib.import_module(scoring_function_module)
log.info("[Minion %d] Using %s scoring function" %
(minion_id, module.DefinedScoringFunction.__name__))
CurrentScoringFunction = getattr(module, "DefinedScoringFunction")
CurrentModelAdapter = getattr(module, "DefinedModelAdapter")
receptor_restraints = ligand_restraints = None
try:
receptor_restraints = parser.args.receptor_restraints['active']
except:
pass
try:
ligand_restraints = parser.args.ligand_restraints['active']
except:
pass
adapter = CurrentModelAdapter(receptor, ligand, receptor_restraints,
ligand_restraints)
scoring_function = CurrentScoringFunction(weight)
adapters.append(adapter)
scoring_functions.append(scoring_function)
log.info("[Minion %d] Done." % minion_id)
return scoring_functions, adapters
def set_scoring_function(parser, receptor, ligand, minion_id):
"""Set scoring function and docking models"""
scoring_functions = []
adapters = []
if parser.args.scoring_function and os.path.exists(parser.args.scoring_function):
# Multiple scoring functions found
functions = ScoringConfiguration.parse_file(parser.args.scoring_function)
else:
if parser.args.scoring_function:
functions = {parser.args.scoring_function: '1.0'}
else:
functions = {DEFAULT_SCORING_FUNCTION: '1.0'}
for scoring_function, weight in functions.iteritems():
log.info("[Minion %d] Loading scoring function..." % minion_id)
scoring_function_module = "lightdock.scoring.%s.driver" % scoring_function
module = importlib.import_module(scoring_function_module)
log.info("[Minion %d] Using %s scoring function" % (minion_id, module.DefinedScoringFunction.__name__))
CurrentScoringFunction = getattr(module, "DefinedScoringFunction")
CurrentModelAdapter = getattr(module, "DefinedModelAdapter")
receptor_restraints = ligand_restraints = None
try:
receptor_restraints = parser.args.receptor_restraints['active']
except:
pass
try:
ligand_restraints = parser.args.ligand_restraints['active']
except:
pass
adapter = CurrentModelAdapter(receptor, ligand, receptor_restraints, ligand_restraints)
scoring_function = CurrentScoringFunction(weight)
adapters.append(adapter)
scoring_functions.append(scoring_function)
log.info("[Minion %d] Done." % minion_id)
return scoring_functions, adapters