Author: tlinnet Date: Fri Dec 6 09:16:36 2013 New Revision: 21809 URL: http://svn.gna.org/viewcvs/relax?rev=21809&view=rev Log: Insert check if spin already exist, before creating it.
Work in progress for Support Request #3044, (https://gna.org/support/index.php?3044) - Load spins from SPARKY list. Modified: trunk/pipe_control/spectrum.py Modified: trunk/pipe_control/spectrum.py URL: http://svn.gna.org/viewcvs/relax/trunk/pipe_control/spectrum.py?rev=21809&r1=21808&r2=21809&view=diff ============================================================================== --- trunk/pipe_control/spectrum.py (original) +++ trunk/pipe_control/spectrum.py Fri Dec 6 09:16:36 2013 @@ -37,7 +37,7 @@ from lib.statistics import std from lib.warnings import RelaxWarning, RelaxNoSpinWarning from pipe_control import pipes -from pipe_control.mol_res_spin import check_mol_res_spin_data, create_spin, generate_spin_id_unique, return_spin, spin_loop +from pipe_control.mol_res_spin import are_spins_named, check_mol_res_spin_data, create_spin, generate_spin_id_unique, return_spin, spin_loop def __errors_height_no_repl(): @@ -649,14 +649,21 @@ peak_list = read_peak_list(file=file, dir=dir, spin_id_col=spin_id_col, mol_name_col=mol_name_col, res_num_col=res_num_col, res_name_col=res_name_col, spin_num_col=spin_num_col, spin_name_col=spin_name_col, sep=sep, spin_id=spin_id) # Loop over the peak_list. + created_spins = [] for assign in peak_list: mol_name = assign.mol_names[dim-1] res_num = assign.res_nums[dim-1] res_name = assign.res_names[dim-1] spin_num = assign.spin_nums[dim-1] spin_name = assign.spin_names[dim-1] - # Create the spin - create_spin(spin_num=spin_num, spin_name=spin_name, res_num=res_num, res_name=res_name, mol_name=mol_name) + + # Generate the spin_id. + spin_id = generate_spin_id_unique(mol_name=mol_name, res_num=res_num, res_name=res_name, spin_name=spin_name) + + # Check if the spin already exist. + if not are_spins_named(spin_id=spin_id): + # Create the spin if not exist. + create_spin(spin_num=spin_num, spin_name=spin_name, res_num=res_num, res_name=res_name, mol_name=mol_name) # Test that data exists. check_mol_res_spin_data() _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list relax-commits@gna.org To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits
