r27612 - /trunk/lib/structure/internal/object.py -- February 10, 2015 - 12:05

Author: bugman
Date: Tue Feb 10 12:05:01 2015
New Revision: 27612

URL: http://svn.gna.org/viewcvs/relax?rev=27612&view=rev
Log:
Huge speed up for the assembly of atomic coordinates from a large number of 
structures.

The internal structural object validate_models() method was being called once 
for each structure
when assembling the atomic coordinates.  This resulted in the _translate() 
internal structural
object method, which converts all input data to formatted strings, being 
called hundreds of millions
of times.  The problem was in 
lib.structure.internal.coordinates.assemble_atomic_coordinates(), in
that the one_letter_codes() method, which calls validate_models(), was called 
for each molecule
encountered.  The solution was not to validate models in one_letter_codes().


Modified:
    trunk/lib/structure/internal/object.py

Modified: trunk/lib/structure/internal/object.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/object.py?rev=27612&r1=27611&r2=27612&view=diff
==============================================================================
--- trunk/lib/structure/internal/object.py      (original)
+++ trunk/lib/structure/internal/object.py      Tue Feb 10 12:05:01 2015
@@ -2309,9 +2309,6 @@
         # Initialise.
         codes = ''
 
-        # Validate the models.
-        self.validate_models(verbosity=0)
-
         # Use the first model.
         model = self.structural_data[0]