LOWER_LIM_RDC = 0.0 UPPER_LIM_RDC = 1.0 # Set up and code execution. analysis = Stereochem_analysis(stage=1, results_dir=ds.tmpdir, num_ens=NUM_ENS, num_models=NUM_MODELS, configs=CONFIGS, snapshot_dir=SNAPSHOT_DIR, snapshot_min=SNAPSHOT_MIN, snapshot_max=SNAPSHOT_MAX, pseudo=PSEUDO, noe_file=NOE_FILE, noe_norm=NOE_NORM, rdc_name=RDC_NAME, rdc_file=RDC_FILE, rdc_spin_id1_col=RDC_SPIN_ID1_COL, rdc_spin_id2_col=RDC_SPIN_ID2_COL, rdc_data_col=RDC_DATA_COL, rdc_error_col=RDC_ERROR_COL, bond_length_file=BOND_LENGTH_FILE, log=LOG, bucket_num=BUCKET_NUM, lower_lim_noe=LOWER_LIM_NOE, upper_lim_noe=UPPER_LIM_NOE, lower_lim_rdc=LOWER_LIM_RDC, upper_lim_rdc=UPPER_LIM_RDC) # Execute all stages. for i in range(1, 6): # Set the stage.
UPPER_LIM_RDC = 1.0 # Set up and code execution. analysis = Stereochem_analysis( stage=1, results_dir=ds.tmpdir, num_ens=NUM_ENS, num_models=NUM_MODELS, configs=CONFIGS, snapshot_dir=SNAPSHOT_DIR, snapshot_min=SNAPSHOT_MIN, snapshot_max=SNAPSHOT_MAX, pseudo=PSEUDO, noe_file=NOE_FILE, noe_norm=NOE_NORM, rdc_name=RDC_NAME, rdc_file=RDC_FILE, rdc_spin_id1_col=RDC_SPIN_ID1_COL, rdc_spin_id2_col=RDC_SPIN_ID2_COL, rdc_data_col=RDC_DATA_COL, rdc_error_col=RDC_ERROR_COL, bond_length_file=BOND_LENGTH_FILE, log=LOG, bucket_num=BUCKET_NUM, lower_lim_noe=LOWER_LIM_NOE, upper_lim_noe=UPPER_LIM_NOE, lower_lim_rdc=LOWER_LIM_RDC, upper_lim_rdc=UPPER_LIM_RDC ) # Execute all stages. for i in range(1, 6):
UPPER_LIM_RDC = 1.0 # Set up and code execution. analysis = Stereochem_analysis( stage=STAGE, num_ens=NUM_ENS, num_models=NUM_MODELS, configs=CONFIGS, snapshot_dir=SNAPSHOT_DIR, snapshot_min=SNAPSHOT_MIN, snapshot_max=SNAPSHOT_MAX, pseudo=PSEUDO, noe_file=NOE_FILE, noe_norm=NOE_NORM, rdc_name=RDC_NAME, rdc_file=RDC_FILE, rdc_spin_id1_col=RDC_SPIN_ID1_COL, rdc_spin_id2_col=RDC_SPIN_ID2_COL, rdc_data_col=RDC_DATA_COL, rdc_error_col=RDC_ERROR_COL, bond_length=BOND_LENGTH, log=LOG, bucket_num=BUCKET_NUM, lower_lim_noe=LOWER_LIM_NOE, upper_lim_noe=UPPER_LIM_NOE, lower_lim_rdc=LOWER_LIM_RDC, upper_lim_rdc=UPPER_LIM_RDC ) analysis.run()