r7695 - in /1.3: generic_fns/intensity.py test_suite/shared_data/peak_lists/ref_ave.list -- October 14, 2008 - 18:51

Author: semor
Date: Tue Oct 14 18:50:59 2008
New Revision: 7695

URL: http://svn.gna.org/viewcvs/relax?rev=7695&view=rev
Log:
Added the support of unassigned peaks in Sparky formatted peak lists.

The unassigned peak show up as '?-?'.

Thanks to Ryan Hoffman and his bug report (https://gna.org/bugs/?11913).


Modified:
    1.3/generic_fns/intensity.py
    1.3/test_suite/shared_data/peak_lists/ref_ave.list

Modified: 1.3/generic_fns/intensity.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/intensity.py?rev=7695&r1=7694&r2=7695&view=diff
==============================================================================
--- 1.3/generic_fns/intensity.py (original)
+++ 1.3/generic_fns/intensity.py Tue Oct 14 18:50:59 2008
@@ -86,29 +86,36 @@
     @raises RelaxError: When the expected peak intensity is not a float.
     """
 
+
     # The Sparky assignment.
-    assignment = split('([A-Z]+)', line[0])
-    assignment = assignment[1:-1]
+    assignment = ''
+    res_num=''
+    h_name=''
+    x_name=''
+    intensity=''
+    if line[0]!='?-?':
+        assignment = split('([A-Z]+)', line[0])
+        assignment = assignment[1:-1]
 
     # The residue number.
-    try:
-        res_num = int(assignment[1])
-    except:
-        raise RelaxError, "Improperly formatted Sparky file."
+        try:
+            res_num = int(assignment[1])
+        except:
+            raise RelaxError, "Improperly formatted Sparky file."
 
     # Nuclei names.
-    x_name = assignment[2]
-    h_name = assignment[4]
+        x_name = assignment[2]
+        h_name = assignment[4]
 
     # The peak intensity column.
-    if int_col == None:
-        int_col = 3
+        if int_col == None:
+            int_col = 3
 
     # Intensity.
-    try:
-        intensity = float(line[int_col])
-    except ValueError:
-        raise RelaxError, "The peak intensity value " + `intensity` + " from 
the line " + `line` + " is invalid."
+        try:
+            intensity = float(line[int_col])
+        except ValueError:
+            raise RelaxError, "The peak intensity value " + `intensity` + " 
from the line " + `line` + " is invalid."
 
     # Return the data.
     return res_num, h_name, x_name, intensity

Modified: 1.3/test_suite/shared_data/peak_lists/ref_ave.list
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/peak_lists/ref_ave.list?rev=7695&r1=7694&r2=7695&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/peak_lists/ref_ave.list (original)
+++ 1.3/test_suite/shared_data/peak_lists/ref_ave.list Tue Oct 14 18:50:59 
2008
@@ -4,3 +4,4 @@
          GLY4N-HN    111.978      8.720       148614 
          SER5N-HN    115.069      8.177       166842 
          MET6N-HN    120.910      8.813       128690 
+         ?-?         122.562      7.960        87879