r24838 - in /branches/frame_order_cleanup: ./ pipe_control/structure/mass.py -- July 30, 2014 - 17:03

Author: bugman
Date: Wed Jul 30 17:03:07 2014
New Revision: 24838

URL: http://svn.gna.org/viewcvs/relax?rev=24838&view=rev
Log:
Merged revisions 24837 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r24837 | bugman | 2014-07-30 17:01:58 +0200 (Wed, 30 Jul 2014) | 9 lines
  
  Changed the behaviour of the 
pipe_control.structure.mass.pipe_centre_of_mass() function.
  
  This function returns the CoM and optionally the mass of the structural 
data loaded into the current
  data pipe.  However it was matching the structural data to the 
molecule-residue-spin data structure
  and skipping spins that were deselected.  This illogical deselection part 
has been eliminated, as
  spins can be deselected for various analysis purposes and this should not 
change the CoM.  The
  deletion also significantly speeds up the function.
........

Modified:
    branches/frame_order_cleanup/   (props changed)
    branches/frame_order_cleanup/pipe_control/structure/mass.py

Propchange: branches/frame_order_cleanup/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Wed Jul 30 17:03:07 2014
@@ -1 +1 @@
-/trunk:1-24806
+/trunk:1-24837

Modified: branches/frame_order_cleanup/pipe_control/structure/mass.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/pipe_control/structure/mass.py?rev=24838&r1=24837&r2=24838&view=diff
==============================================================================
--- branches/frame_order_cleanup/pipe_control/structure/mass.py (original)
+++ branches/frame_order_cleanup/pipe_control/structure/mass.py Wed Jul 30 
17:03:07 2014
@@ -26,8 +26,6 @@
 from lib.errors import RelaxNoPdbError
 from lib.structure.mass import centre_of_mass
 from lib.warnings import RelaxWarning
-from pipe_control.mol_res_spin import return_molecule, return_residue, 
return_spin
-
 
 
 def pipe_centre_of_mass(atom_id=None, model=None, return_mass=False, 
verbosity=1):
@@ -53,33 +51,20 @@
     coord = []
     element_list = []
     for mol_name, res_num, res_name, atom_num, atom_name, element, pos in 
cdp.structure.atom_loop(atom_id=atom_id, model_num=model, mol_name_flag=True, 
res_num_flag=True, res_name_flag=True, atom_num_flag=True, 
atom_name_flag=True, element_flag=True, pos_flag=True, ave=True):
-        # Initialise the spin id string.
+        # Initialise the spin 
         id = ''
 
         # Get the corresponding molecule container.
-        if mol_name == None:
-            mol_cont = cdp.mol[0]
-        else:
+        if mol_name != None:
             id = id + '#' + mol_name
-            mol_cont = return_molecule(id)
 
         # Get the corresponding residue container.
-        if res_name == None and res_num == None:
-            res_cont = mol_cont.res[0]
-        else:
+        if res_num != None:
             id = id + ':' + repr(res_num)
-            res_cont = return_residue(id)
 
         # Get the corresponding spin container.
-        if atom_name == None and atom_num == None:
-            spin_cont = res_cont.spin[0]
-        else:
+        if atom_num != None:
             id = id + '@' + repr(atom_num)
-            spin_cont = return_spin(id)
-
-        # Deselected spins.
-        if spin_cont and not spin_cont.select:
-            continue
 
         # No element?
         if element == None: