r21800 - /trunk/lib/spectrum/sparky.py -- December 05, 2013 - 22:48

Author: tlinnet
Date: Thu Dec  5 22:48:16 2013
New Revision: 21800

URL: http://svn.gna.org/viewcvs/relax?rev=21800&view=rev
Log:
Extended reading of sparky files, to include residue names.

Work in progress for Support Request #3044, 
(https://gna.org/support/index.php?3044) - Load spins from SPARKY list.

Modified:
    trunk/lib/spectrum/sparky.py

Modified: trunk/lib/spectrum/sparky.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/spectrum/sparky.py?rev=21800&r1=21799&r2=21800&view=diff
==============================================================================
--- trunk/lib/spectrum/sparky.py (original)
+++ trunk/lib/spectrum/sparky.py Thu Dec  5 22:48:16 2013
@@ -130,6 +130,12 @@
         except:
             raise RelaxError("Improperly formatted Sparky file, cannot 
process the assignment '%s'." % line[0])
 
+        # The residue name.
+        try:
+            res_name = row1[-4]
+        except:
+            raise RelaxError("Improperly formatted Sparky file, cannot 
process the assignment '%s' for residue name." % line[0])
+
         # Chemical shifts.
         w1 = None
         w2 = None
@@ -165,13 +171,13 @@
 
         # Add the assignment to the peak list object.
         if dim == 1:
-            peak_list.add(res_nums=[res_num], spin_names=[name1], 
shifts=[w1], intensity=intensity)
+            peak_list.add(res_nums=[res_num], res_names=[res_name], 
spin_names=[name1], shifts=[w1], intensity=intensity)
         elif dim == 2:
-            peak_list.add(res_nums=[res_num, res_num], spin_names=[name1, 
name2], shifts=[w1, w2], intensity=intensity)
+            peak_list.add(res_nums=[res_num, res_num], res_names=[res_name, 
res_name], spin_names=[name1, name2], shifts=[w1, w2], intensity=intensity)
         elif dim == 3:
-            peak_list.add(res_nums=[res_num, res_num, res_num], 
spin_names=[name1, name2, name3], shifts=[w1, w2, w3], intensity=intensity)
+            peak_list.add(res_nums=[res_num, res_num, res_num], 
res_names=[res_name, res_name, res_name], spin_names=[name1, name2, name3], 
shifts=[w1, w2, w3], intensity=intensity)
         elif dim == 4:
-            peak_list.add(res_nums=[res_num, res_num, res_num, res_num], 
spin_names=[name1, name2, name3, name4], shifts=[w1, w2, w3, w4], 
intensity=intensity)
+            peak_list.add(res_nums=[res_num, res_num, res_num, res_num], 
res_names=[res_name, res_name, res_name, res_name], spin_names=[name1, name2, 
name3, name4], shifts=[w1, w2, w3, w4], intensity=intensity)
 
 
 def write_list(file_prefix=None, dir=None, res_names=None, res_nums=None, 
atom1_names=None, atom2_names=None, w1=None, w2=None, data_height=None, 
force=True):