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]
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