r7195 - /branches/rdc_analysis/prompt/pcs.py -- August 14, 2008 - 18:14

Author: bugman
Date: Thu Aug 14 16:47:29 2008
New Revision: 7195

URL: http://svn.gna.org/viewcvs/relax?rev=7195&view=rev
Log:
Added the pipe arg to the pcs.centre() user function.


Modified:
    branches/rdc_analysis/prompt/pcs.py

Modified: branches/rdc_analysis/prompt/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/prompt/pcs.py?rev=7195&r1=7194&r2=7195&view=diff
==============================================================================
--- branches/rdc_analysis/prompt/pcs.py (original)
+++ branches/rdc_analysis/prompt/pcs.py Thu Aug 14 16:47:29 2008
@@ -68,20 +68,27 @@
         pcs.back_calc(id=id)
 
 
-    def centre(self, atom_id=None):
+    def centre(self, atom_id=None, pipe=None):
         """Specify which atom is the paramagnetic centre.
 
         Keyword Arguments
         ~~~~~~~~~~~~~~~~~
 
         atom_id:  The atom identification string.
+
+        pipe:  The data pipe containing the structures to extract the centre 
from.
 
 
         Description
         ~~~~~~~~~~~
 
         This function is required for specifying where the paramagnetic 
centre is located in the
-        loaded structure file.
+        loaded structure file.  If no structure number is given, then the 
average atom position will
+        be calculated if multiple structures are loaded.
+
+        A different set of structures than those loaded into the current 
data pipe can also be used
+        to determine the position, or its average.  This can be achieved by 
loading the alternative
+        structures into another data pipe, and then specifying that pipe 
through the pipe argument.
 
 
         Examples
@@ -102,15 +109,20 @@
         # Function intro text.
         if self.__relax__.interpreter.intro:
             text = sys.ps3 + "pcs.centre("
-            text = text + "atom_id=" + `atom_id` + ")"
+            text = text + "atom_id=" + `atom_id`
+            text = text + ", pipe=" + `pipe` + ")"
             print text
 
         # The atom identifier argument.
         if type(atom_id) != str:
             raise RelaxStrError, ('atom identification string', atom_id)
 
-        # Execute the functional code.
-        pcs.centre(atom_id=atom_id)
+        # The data pipe argument.
+        if pipe != None and type(pipe) != str:
+            raise RelaxNoneStrError, ('data pipe', pipe)
+
+        # Execute the functional code.
+        pcs.centre(atom_id=atom_id, pipe=pipe)
 
 
     def copy(self, pipe_from=None, pipe_to=None, id=None):