def test_prepare_results_environment_with_existing_data(self):
os.chdir(self.test_path)
prepare_results_environment(20)
prepare_results_environment()
assert False
def test_prepare_results_environment(self):
os.chdir(self.test_path)
prepare_results_environment(20)
directories = glob(str(self.test_path / 'swarm_*/'))
assert len(directories) == 20
lig_restraints = None
try:
lig_restraints = ligand_restraints['active'] + ligand_restraints[
'passive']
except:
pass
# Calculate surface points (swarm centers) over receptor structure
starting_points_files = calculate_starting_positions(
receptor, ligand, args.swarms, args.glowworms,
args.starting_points_seed, rec_restraints, lig_restraints,
rec_translation, lig_translation, args.ftdock_file, args.use_anm,
args.anm_seed, args.anm_rec, args.anm_lig, args.membrane)
if len(starting_points_files) != args.swarms:
args.swarms = len(starting_points_files)
log.info('Number of swarms is %d after applying restraints' %
args.swarms)
# Create simulation folders
prepare_results_environment(args.swarms)
# Dump to a setup file the actual configuration
create_setup_file(args)
log.info("LightDock setup OK")
except LightDockError, error:
log.error("LightDock setup failed. Please see:")
log.error(error)
lig_restraints = None
try:
lig_restraints = ligand_restraints['active'] + ligand_restraints['passive']
except:
pass
# Calculate surface points (swarm centers) over receptor structure
starting_points_files = calculate_starting_positions(receptor, ligand,
args.swarms, args.glowworms,
args.starting_points_seed,
rec_restraints, lig_restraints,
rec_translation, lig_translation,
args.ftdock_file, args.use_anm, args.anm_seed,
args.anm_rec, args.anm_lig, args.membrane)
if len(starting_points_files) != args.swarms:
args.swarms = len(starting_points_files)
log.info('Number of swarms is %d after applying restraints' % args.swarms)
# Create simulation folders
prepare_results_environment(args.swarms)
# Dump to a setup file the actual configuration
create_setup_file(args)
log.info("LightDock setup OK")
except LightDockError, error:
log.error("LightDock setup failed. Please see:")
log.error(error)