Author: bugman
Date: Mon Feb 3 11:39:51 2014
New Revision: 22108
URL: http://svn.gna.org/viewcvs/relax?rev=22108&view=rev
Log:
Updated the interatom.unit_vectors user function description to add the text
'3D structure'.
This is in response to the
http://thread.gmane.org/gmane.science.nmr.relax.user/1547 relax-users
mailing list message and the change is to clarify the usage of the user
function.
Modified:
trunk/user_functions/interatom.py
Modified: trunk/user_functions/interatom.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/user_functions/interatom.py?rev=22108&r1=22107&r2=22108&view=diff
==============================================================================
--- trunk/user_functions/interatom.py (original)
+++ trunk/user_functions/interatom.py Mon Feb 3 11:39:51 2014
@@ -313,7 +313,7 @@
)
# Description.
uf.desc.append(Desc_container())
-uf.desc[-1].add_paragraph("For an orientational dependent analysis, such as
model-free analysis with the spheroidal and ellipsoidal global diffusion
tensors or any analysis using RDCs, the unit vectors between the two dipoles
must be calculated prior to starting the analysis. For the unit vector
extraction, the two interacting spins should already possess positional
information and the dipole-dipole interaction should already be defined via
the interatom.define user function. This information will be used to
calculate unit vectors between the two spins. Without positional
information, no vectors can be calculated and an orientational dependent
analysis will not be possible.")
+uf.desc[-1].add_paragraph("For an orientational dependent analysis, such as
model-free analysis with the spheroidal and ellipsoidal global diffusion
tensors or any analysis using RDCs, the unit vectors between the two dipoles
must be calculated prior to starting the analysis. For the unit vector
extraction, the two interacting spins should already possess positional
information and the dipole-dipole interaction should already be defined via
the interatom.define user function. This information will be used to
calculate unit vectors between the two spins. Without positional information
from a 3D structure, no vectors can be calculated and an orientational
dependent analysis will not be possible.")
uf.desc[-1].add_paragraph("The number of unit vectors per interaction will
be defined by the number of positions each spin possesses together with the
averaging flag. If both spins have N and M positions loaded, the number of
positions for both must match (N=M). In this case, as well as when one spin
has N positions and the other a single position, then N unit vectors will be
calculated. This is unless the averaging flag is set in which case an
averaged vector of unit length will be calculated.")
# Prompt examples.
uf.desc.append(Desc_container("Prompt examples"))
r22108 - /trunk/user_functions/interatom.py