Author: bugman
Date: Mon Jan 26 15:22:12 2015
New Revision: 27309
URL: http://svn.gna.org/viewcvs/relax?rev=27309&view=rev
Log:
Modified the generate_data.py diffusion tensor to relaxation data creation
script.
The NH vectors are no longer truncated to match the PDB.
Modified:
trunk/test_suite/shared_data/diffusion_tensor/generate_data.py
Modified: trunk/test_suite/shared_data/diffusion_tensor/generate_data.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/diffusion_tensor/generate_data.py?rev=27309&r1=27308&r2=27309&view=diff
==============================================================================
--- trunk/test_suite/shared_data/diffusion_tensor/generate_data.py
(original)
+++ trunk/test_suite/shared_data/diffusion_tensor/generate_data.py Mon Jan
26 15:22:12 2015
@@ -253,13 +253,9 @@
# The atomic positions.
pos1 = vectors[index] * 10
pos2 = pos1 + vectors[index] * r
- vector = pos2 - pos1
-
- # Store the rearranged vector (truncated as in the PDB).
- trunc_vect = zeros(3, float64)
- for k in range(3):
- trunc_vect[k] = float("%.3f" % vector[k])
- new_vectors.append(trunc_vect)
+
+ # Store the vector.
+ new_vectors.append(vectors[index] * r)
# Residue number.
res = (atom_num + 1) / 2
_______________________________________________
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
