r9034 - /1.3/prompt/pcs.py -- April 29, 2009 - 11:10

Author: bugman
Date: Wed Apr 29 11:10:20 2009
New Revision: 9034

URL: http://svn.gna.org/viewcvs/relax?rev=9034&view=rev
Log:
Added the ave_pos flag to the pcs.centre() user function.


Modified:
    1.3/prompt/pcs.py

Modified: 1.3/prompt/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/prompt/pcs.py?rev=9034&r1=9033&r2=9034&view=diff
==============================================================================
--- 1.3/prompt/pcs.py (original)
+++ 1.3/prompt/pcs.py Wed Apr 29 11:10:20 2009
@@ -69,7 +69,7 @@
         pcs.back_calc(id=id)
 
 
-    def centre(self, atom_id=None, pipe=None):
+    def centre(self, atom_id=None, pipe=None, ave_pos=True):
         """Specify which atom is the paramagnetic centre.
 
         Keyword Arguments
@@ -78,6 +78,8 @@
         atom_id:  The atom identification string.
 
         pipe:  The data pipe containing the structures to extract the centre 
from.
+
+        ave_pos:  A flag specifying if the position of the atom is to be 
averaged across all models.
 
 
         Description
@@ -91,6 +93,12 @@
         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.
 
+        If the ave_pos flag is set to True, the average position from all 
models will be used as the
+        position of the paramagnetic centre.  If False, then the positions 
from all structures will
+        be used.  If multiple positions are used, then a fast PCS centre 
motion will be assumed so
+        that PCSs for a single tensor will be calculated for each position, 
and the PCS values
+        linearly averaged.
+
 
         Examples
         ~~~~~~~~
@@ -111,7 +119,8 @@
         if self.__relax__.interpreter.intro:
             text = sys.ps3 + "pcs.centre("
             text = text + "atom_id=" + `atom_id`
-            text = text + ", pipe=" + `pipe` + ")"
+            text = text + ", pipe=" + `pipe`
+            text = text + ", ave_pos=" + `ave_pos` + ")"
             print text
 
         # The atom identifier argument.
@@ -122,8 +131,12 @@
         if pipe != None and type(pipe) != str:
             raise RelaxNoneStrError, ('data pipe', pipe)
 
-        # Execute the functional code.
-        pcs.centre(atom_id=atom_id, pipe=pipe)
+        # The average position flag.
+        if type(ave_pos) != bool:
+            raise RelaxBoolError, ('average position flag', ave_pos)
+
+        # Execute the functional code.
+        pcs.centre(atom_id=atom_id, pipe=pipe, ave_pos=ave_pos)
 
 
     def copy(self, pipe_from=None, pipe_to=None, id=None):