r6995 - /1.3/prompt/palmer.py -- July 28, 2008 - 21:44

Author: semor
Date: Mon Jul 28 21:44:17 2008
New Revision: 6995

URL: http://svn.gna.org/viewcvs/relax?rev=6995&view=rev
Log:
Added the spin_id variable.

This missing variable was found using the palmer system tests script...


Modified:
    1.3/prompt/palmer.py

Modified: 1.3/prompt/palmer.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/prompt/palmer.py?rev=6995&r1=6994&r2=6995&view=diff
==============================================================================
--- 1.3/prompt/palmer.py (original)
+++ 1.3/prompt/palmer.py Mon Jul 28 21:44:17 2008
@@ -42,7 +42,7 @@
         self.__relax__ = relax
 
 
-    def create(self, dir=None, force=False, binary='modelfree4', 
diff_search='none', sims=0, sim_type='pred', trim=0, steps=20, constraints=1, 
heteronuc_type='15N', atom1='N', atom2='H'):
+    def create(self, dir=None, force=False, binary='modelfree4', 
diff_search='none', sims=0, sim_type='pred', trim=0, steps=20, constraints=1, 
heteronuc_type='15N', atom1='N', atom2='H', spin_id=None):
         """Function for creating the Modelfree4 input files.
 
         Keyword Arguments
@@ -73,6 +73,8 @@
         atom1:  The symbol of the X heteronucleus in the pdb file.
 
         atom2:  The symbol of the H nucleus in the pdb file.
+
+        spin_id:  The spin identification string.
 
 
         Description
@@ -111,7 +113,8 @@
             text = text + ", constraints=" + `constraints`
             text = text + ", heteronucleus=" + `heteronuc_type`
             text = text + ", atom1=" + `atom1`
-            text = text + ", atom2=" + `atom2` + ")"
+            text = text + ", atom2=" + `atom2`
+            text = text + ", spin_id" + `spin_id` + ")"
             print text
 
         # Directory.
@@ -164,7 +167,7 @@
             raise RelaxStrError, ('atom2', atom2)
 
         # Execute the functional code.
-        palmer.create(dir=dir, force=force, binary=binary, 
diff_search=diff_search, sims=sims, sim_type=sim_type, trim=trim, 
steps=steps, constraints=constraints, heteronuc_type=heteronuc_type, 
atom1=atom1, atom2=atom2)
+        palmer.create(dir=dir, force=force, binary=binary, 
diff_search=diff_search, sims=sims, sim_type=sim_type, trim=trim, 
steps=steps, constraints=constraints, heteronuc_type=heteronuc_type, 
atom1=atom1, atom2=atom2, spin_id=spin_id)
 
 
     def execute(self, dir=None, force=False, binary='modelfree4'):