r4382 - /1.3/specific_fns/jw_mapping.py -- January 06, 2008 - 01:01

Author: bugman
Date: Sun Jan  6 00:54:34 2008
New Revision: 4382

URL: http://svn.gna.org/viewcvs/relax?rev=4382&view=rev
Log:
Updated the J(w) mapping code to handle a spin system specific 'nucleus' 
variable.


Modified:
    1.3/specific_fns/jw_mapping.py

Modified: 1.3/specific_fns/jw_mapping.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/specific_fns/jw_mapping.py?rev=4382&r1=4381&r2=4382&view=diff
==============================================================================
--- 1.3/specific_fns/jw_mapping.py (original)
+++ 1.3/specific_fns/jw_mapping.py Sun Jan  6 00:54:34 2008
@@ -178,6 +178,8 @@
 
         csa:  CSA value.
 
+        nucleus:  The heteronucleus type.
+
         j0:  Spectral density value at 0 MHz.
 
         jwx:  Spectral density value at the frequency of the heteronucleus.
@@ -191,6 +193,7 @@
         # Values.
         names.append('r')
         names.append('csa')
+        names.append('nucleus')
 
         # Spectral density values.
         names.append('j0')
@@ -214,6 +217,8 @@
         | Bond length                           | 'r'          | 1.02 * 
1e-10                 |
         |                                       |              |             
                 |
         | CSA                                   | 'csa'        | -172 * 1e-6 
                 |
+        |                                       |              |             
                 |
+        | Heteronucleus type                    | 'nucleus'    | 'N'         
                 |
         
|_______________________________________|______________|______________________________|
 
         """
@@ -224,8 +229,12 @@
             return NH_BOND_LENGTH
 
         # CSA.
-        if param == 'csa':
+        elif param == 'csa':
             return N15_CSA
+
+        # Heteronucleus type.
+        elif param == 'nucleus':
+            return 'N'
 
 
     def num_instances(self, run=None):
@@ -288,6 +297,8 @@
         | Bond length            | 'r'          | '^r$' or '[Bb]ond[ 
-_][Ll]ength'                 |
         |                        |              |                            
                      |
         | CSA                    | 'csa'        | '^[Cc][Ss][Aa]$'           
                      |
+        |                        |              |                            
                      |
+        | Heteronucleus type     | 'nucleus'    | '^[Nn]ucleus$'             
                      |
         
|________________________|______________|__________________________________________________|
 
         """
@@ -312,6 +323,10 @@
         # CSA.
         if search('^[Cc][Ss][Aa]$', name):
             return 'csa'
+
+        # Heteronucleus type.
+        if search('^[Nn]ucleus$', name):
+            return 'nucleus'
 
 
     def return_grace_string(self, data_type):