r20669 - /trunk/lib/spectrum/nmrview.py -- August 21, 2013 - 16:23

Author: bugman
Date: Wed Aug 21 16:23:15 2013
New Revision: 20669

URL: http://svn.gna.org/viewcvs/relax?rev=20669&view=rev
Log:
Implemented the reading of chemical shifts in the 
lib.spectrum.nmrview.read_list() function.


Modified:
    trunk/lib/spectrum/nmrview.py

Modified: trunk/lib/spectrum/nmrview.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/spectrum/nmrview.py?rev=20669&r1=20668&r2=20669&view=diff
==============================================================================
--- trunk/lib/spectrum/nmrview.py (original)
+++ trunk/lib/spectrum/nmrview.py Wed Aug 21 16:23:15 2013
@@ -55,6 +55,10 @@
     # Strip the data.
     file_data = strip(file_data)
 
+    # The chemical shift columns.
+    w2_col = 2
+    w1_col = 9
+
     # The peak intensity column.
     if int_col == None:
         int_col = 16
@@ -94,6 +98,20 @@
             name1 = name1.split('.')
             name1 = name1[1]
 
+        # Chemical shifts.
+        w1 = None
+        w2 = None
+        if w1_col != None:
+            try:
+                w1 = float(line[w1_col])
+            except ValueError:
+                raise RelaxError("The chemical shift from the line %s is 
invalid." % line)
+        if w2_col != None:
+            try:
+                w2 = float(line[w2_col])
+            except ValueError:
+                raise RelaxError("The chemical shift from the line %s is 
invalid." % line)
+
         # Intensity.
         try:
             intensity = float(line[int_col])
@@ -101,4 +119,4 @@
             raise RelaxError("The peak intensity value " + repr(intensity) + 
" from the line " + repr(line) + " is invalid.")
 
         # Add the assignment to the peak list object.
-        peak_list.add(res_nums=[res_num, res_num], spin_names=[name1, 
name2], intensity=intensity)
+        peak_list.add(res_nums=[res_num, res_num], spin_names=[name1, 
name2], shifts=[w1, w2], intensity=intensity)