r28165 - /trunk/pipe_control/structure/main.py -- January 12, 2016 - 09:41

Author: bugman
Date: Tue Jan 12 09:41:21 2016
New Revision: 28165

URL: http://svn.gna.org/viewcvs/relax?rev=28165&view=rev
Log:
Added support for concatenating atomic positions in the structure.load_spins 
user function.

Together with the spin_num flag set to False, this allows for atomic 
positions to be read from
multiple homologous structures with different PDB atomic numbering.  The spin 
containers will be
created from the first structure, in which the spin is defined, and the 
atomic position from
subsequent structures will be appended to the list of current atomic 
positions.


Modified:
    trunk/pipe_control/structure/main.py

Modified: trunk/pipe_control/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=28165&r1=28164&r2=28165&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py        (original)
+++ trunk/pipe_control/structure/main.py        Tue Jan 12 09:41:21 2016
@@ -21,7 +21,7 @@
 
 # Python module imports.
 from minfx.generic import generic_minimise
-from numpy import array, average, dot, float64, mean, ones, std, zeros
+from numpy import array, average, concatenate, dot, float64, mean, ones, 
std, zeros
 from numpy.linalg import norm
 from os import F_OK, access, getcwd
 from re import search
@@ -893,7 +893,11 @@
         spin_names.append(atom_name)
 
         # Position vector.
-        spin_cont.pos = pos
+        if hasattr(spin_cont, 'pos') and spin_cont.pos != None and 
(spin_cont.pos.shape != pos.shape or (spin_cont.pos != pos).any()):
+            warn(RelaxWarning("Positional information already exists for the 
spin %s, appending the new positions." % id))
+            spin_cont.pos = concatenate((spin_cont.pos, pos))
+        else:
+            spin_cont.pos = pos
 
         # Add the element.
         spin_cont.element = element