Author: bugman
Date: Wed Oct 1 19:44:41 2014
New Revision: 26122
URL: http://svn.gna.org/viewcvs/relax?rev=26122&view=rev
Log:
Fix for the new structure.align user function.
The translation and rotation of the structures at the end to the aligned
positions was being
incorrectly performed.
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=26122&r1=26121&r2=26122&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py (original)
+++ trunk/pipe_control/structure/main.py Wed Oct 1 19:44:41 2014
@@ -221,6 +221,7 @@
T, R, pivot = fit_to_first(models=range(num), coord=coord,
centre_type=centre_type, elements=elements, centroid=centroid)
# Update to the new coordinates.
+ i = 0
for pipe_index in range(len(pipes)):
for model in models[pipe_index]:
# Translate the molecule first (the rotational pivot is defined in
the first model).
@@ -228,6 +229,9 @@
# Rotate the molecule.
rotate(R=R[i], origin=pivot[i], model=model,
pipe_name=pipes[pipe_index])
+
+ # Increment the index.
+ i += 1
def check_structure_func(pipe_name=None):
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
