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()
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