Author: bugman
Date: Wed Feb 11 11:28:15 2015
New Revision: 27629
URL: http://svn.gna.org/viewcvs/relax?rev=27629&view=rev
Log:
Completed the implementation of the sorting of structural data in the internal
structural object.
The MolContainer._sort() private method now changes the connect atom indices in
the bonded data
structure to the new sorted indices.
Modified:
trunk/lib/structure/internal/molecules.py
Modified: trunk/lib/structure/internal/molecules.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/molecules.py?rev=27629&r1=27628&r2=27629&view=diff
==============================================================================
--- trunk/lib/structure/internal/molecules.py (original)
+++ trunk/lib/structure/internal/molecules.py Wed Feb 11 11:28:15 2015
@@ -279,6 +279,11 @@
self.y = [self.y[i] for i in indices]
self.z = [self.z[i] for i in indices]
+ # Change the bonded numbers, as the indices are now different.
+ for i in range(len(self.bonded)):
+ for j in range(len(self.bonded[i])):
+ self.bonded[i][j] = indices.index(self.bonded[i][j])
+
def _sort_key(self, i):
"""Return the information for sorting the sequence data."""
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