r7152 - /branches/rdc_analysis/prompt/structure.py -- August 12, 2008 - 02:14

Author: bugman
Date: Mon Aug 11 18:45:14 2008
New Revision: 7152

URL: http://svn.gna.org/viewcvs/relax?rev=7152&view=rev
Log:
Added the ave arg to the structure.load_spins() user function.


Modified:
    branches/rdc_analysis/prompt/structure.py

Modified: branches/rdc_analysis/prompt/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/prompt/structure.py?rev=7152&r1=7151&r2=7152&view=diff
==============================================================================
--- branches/rdc_analysis/prompt/structure.py (original)
+++ branches/rdc_analysis/prompt/structure.py Mon Aug 11 18:45:14 2008
@@ -233,13 +233,15 @@
         generic_fns.structure.geometric.create_vector_dist(length=length, 
symmetry=symmetry, file=file, dir=dir, force=force)
 
 
-    def load_spins(self, spin_id=None):
+    def load_spins(self, spin_id=None, ave=True):
         """Load spins from the structure into the relax data store.
 
         Keyword Arguments
         ~~~~~~~~~~~~~~~~~
 
         spin_id:  The spin identification string.
+
+        ave:  A flag specifying if the position of the atom is to be 
averaged.
 
 
         Description
@@ -248,8 +250,11 @@
         This function allows a sequence to be generated within the relax 
data store using the atomic
         information from the structure already associated with this data 
pipe.  The spin_id string
         is used to select which molecules, which residues, and which atoms 
will be recognised as
-        spin systems within relax.  If spin_id is left as None, then all 
molcules, residues, and
+        spin systems within relax.  If spin_id is left as None, then all 
molecules, residues, and
         atoms will be placed within the data store.
+
+        If the ave flag is True, the average position of all structures will 
be loaded into the spin
+        container.  If False, then the positions from all structures will be 
loaded.
 
 
         Example
@@ -276,15 +281,20 @@
         # Function intro text.
         if self.__relax__.interpreter.intro:
             text = sys.ps3 + "structure.load_spins("
-            text = text + "spin_id=" + `spin_id` + ")"
+            text = text + "spin_id=" + `spin_id`
+            text = text + ", ave=" + `ave` + ")"
             print text
 
         # Spin identifier.
         if spin_id != None and type(spin_id) != str:
             raise RelaxNoneStrError, ('spin identifier', spin_id)
 
+        # The average vector flag.
+        if type(ave) != bool:
+            raise RelaxBoolError, ('average vector flag', ave)
+
         # Execute the functional code.
-        generic_fns.structure.main.load_spins(spin_id=spin_id)
+        generic_fns.structure.main.load_spins(spin_id=spin_id, ave=ave)
 
 
     def read_pdb(self, file=None, dir=None, model=None, parser='scientific'):