For a much better solution to this problem, see
http://thread.gmane.org/gmane.science.nmr.relax.devel/5119/focus=5214.
Regards,
Edward
On 14 March 2014 23:21, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Fri Mar 14 23:21:22 2014
New Revision: 22480
URL: http://svn.gna.org/viewcvs/relax?rev=22480&view=rev
Log:
Fix for calculating the theta angle describing the tilted rotating frame
relative to the laboratory, when omega1 / Delta_omega is negative.
Regarding sr #3124, (https://gna.org/support/index.php?3124) - Grace graphs
production for R1rho analysis with R2_eff as function of Omega_eff.
This follows discussion in:
http://thread.gmane.org/gmane.science.nmr.relax.devel/5205.
Modified:
trunk/specific_analyses/relax_disp/disp_data.py
Modified: trunk/specific_analyses/relax_disp/disp_data.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/specific_analyses/relax_disp/disp_data.py?rev=22480&r1=22479&r2=22480&view=diff
==============================================================================
--- trunk/specific_analyses/relax_disp/disp_data.py (original)
+++ trunk/specific_analyses/relax_disp/disp_data.py Fri Mar 14 23:21:22
2014
@@ -2890,8 +2890,13 @@
Domega[ei][si][mi][oi].append(Delta_omega)
if Delta_omega == 0.0:
theta[ei][si][mi][oi].append(pi / 2.0)
+ # Calculate the theta angle describing the tilted rotating
frame relative to the laboratory.
+ # If Delta_omega is negative, there follow the symmetry of
atan, that atan(-x) = - atan(x).
+ # Then it should be: theta = pi + atan(-x) = pi - atan(x)
= pi - abs(atan( +/- x))
+ elif omega1 / Delta_omega > 0 :
+ theta[ei][si][mi][oi].append(atan(omega1 /
Delta_omega))
else:
- theta[ei][si][mi][oi].append(atan(omega1 /
Delta_omega))
+ theta[ei][si][mi][oi].append(pi + atan(omega1 /
Delta_omega))
# Calculate effective field in rotating frame
w_eff = sqrt( Delta_omega*Delta_omega + omega1*omega1 )
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Re: r22480 - /trunk/specific_analyses/relax_disp/disp_data.py