r7694 - in /1.3: generic_fns/intensity.py test_suite/shared_data/peak_lists/cNTnC.xpk -- October 14, 2008 - 18:10

Author: semor
Date: Tue Oct 14 18:10:16 2008
New Revision: 7694

URL: http://svn.gna.org/viewcvs/relax?rev=7694&view=rev
Log:
Added the support for when a nmrview peak list contains unassigned peaks.

These peaks have an assignment field as '{}' in the peak list and are now 
excluded.

Complemented the peak list sample accordingly.


Modified:
    1.3/generic_fns/intensity.py
    1.3/test_suite/shared_data/peak_lists/cNTnC.xpk

Modified: 1.3/generic_fns/intensity.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/intensity.py?rev=7694&r1=7693&r2=7694&view=diff
==============================================================================
--- 1.3/generic_fns/intensity.py (original)
+++ 1.3/generic_fns/intensity.py Tue Oct 14 18:10:16 2008
@@ -175,6 +175,7 @@
     """
 
     # The residue number
+    res_num=''
     try:
         res_num = string.strip(line[1],'{')
         res_num = string.strip(res_num,'}')
@@ -184,14 +185,18 @@
         raise RelaxError, "The peak list is invalid."
 
     # Nuclei names.
-    x_name = string.strip(line[8],'{')
-    x_name = string.strip(x_name,'}')
-    x_name = string.split(x_name,'.')
-    x_name = x_name[1]
-    h_name = string.strip(line[1],'{')
-    h_name = string.strip(h_name,'}')
-    h_name = string.split(h_name,'.')
-    h_name = h_name[1]
+    x_name=''
+    if line[8]!='{}':
+        x_name = string.strip(line[8],'{')
+        x_name = string.strip(x_name,'}')
+        x_name = string.split(x_name,'.')
+        x_name = x_name[1]
+    h_name=''
+    if line[1]!='{}':
+        h_name = string.strip(line[1],'{')
+        h_name = string.strip(h_name,'}')
+        h_name = string.split(h_name,'.')
+        h_name = h_name[1]
 
     # The peak intensity column.
     if int_col == None:

Modified: 1.3/test_suite/shared_data/peak_lists/cNTnC.xpk
URL: 
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/peak_lists/cNTnC.xpk?rev=7694&r1=7693&r2=7694&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/peak_lists/cNTnC.xpk (original)
+++ 1.3/test_suite/shared_data/peak_lists/cNTnC.xpk Tue Oct 14 18:10:16 2008
@@ -6,3 +6,4 @@
 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U 
vol int stat comment flag0
 0 {70.HN} 10.75274 0.02954 0.05379 ++ 0.0 {} {70.N} 116.37241 0.23155 
0.35387 ++ 0.0 {} -6.88333129883 -0.1694 0 {} 0
 1 {72.HN} 9.67752 0.03308 0.05448 ++ 0.0 {} {72.N} 126.41302 0.27417 0.37217 
++ 0.0 {} -5.49038267136 -0.1142 0 {} 0
+2 {} 8.4532 0.02331 0.05439 ++ 0.0 {} {} 122.20137 0.38205 0.33221 ++ 0.0 {} 
-2.58034267191 -0.1320 0 {} 0