Hi Troels,
I have a problem with this title as it is far too protein-centric. I
know you are using the residue name here because the spin ID does not
contain that information. But you need to consider that this analysis
will be applied to different systems, for example things that might
look like this ensemble:
http://www.nmr-relax.com/manual/phthalic_acid_ens_600x600.png. In
these cases the residue name will be None. In other cases the residue
number will be None but a residue name will exist and will be in the
spin ID string.
Therefore I would suggest creating a special function in
pipe_control.mol_res_spin that will create a nicely formatted string
of the molecule name, residue name and number, and spin name and
number. This would need to be flexible in that any of these 5
elements can be None and hence should not be included. You pass in
the mol_name, res_name, res_num, spin.name, and spin.num values and it
returns a formatted string. One needs to always keep in mind that all
analyses in relax can be applied to proteins, RNA/DNA,
polysaccharides, and small organic molecules. Flexibility is one of
relax's strong points.
Cheers,
Edward
On 26 July 2014 13:34, <tlinnet@xxxxxxxxxxxxx> wrote:
Author: tlinnet
Date: Sat Jul 26 13:34:09 2014
New Revision: 24772
URL: http://svn.gna.org/viewcvs/relax?rev=24772&view=rev
Log:
Added the spin specific residue name and spin_id to the title of the
dispersion plots.
This is handy, since it is often of interest to have this information at
hand, when looking through many graphs.
sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho
analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through
spin-lock offset [Omega], rather than spin-lock field strength [w1].
Modified:
branches/r1rho_plotting/specific_analyses/relax_disp/data.py
Modified: branches/r1rho_plotting/specific_analyses/relax_disp/data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/r1rho_plotting/specific_analyses/relax_disp/data.py?rev=24772&r1=24771&r2=24772&view=diff
==============================================================================
--- branches/r1rho_plotting/specific_analyses/relax_disp/data.py
(original)
+++ branches/r1rho_plotting/specific_analyses/relax_disp/data.py Sat
Jul 26 13:34:09 2014
@@ -1607,7 +1607,7 @@
# Loop over each spin. Initialise spin counter.
si = 0
- for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
+ for spin, mol_name, res_num, res_name, spin_id in
spin_loop(full_info=True, return_id=True, skip_desel=True):
# Skip protons for MMQ data.
if spin.model in MODEL_LIST_MMQ and spin.isotope == '1H':
continue
@@ -1681,7 +1681,7 @@
data[i][j][k][l] = 0.0
# Write the header.
- title = "Relaxation dispersion plot"
+ title = "Relaxation dispersion plot for: %s %s"%(res_name,
spin_id)
graph_num = len(data)
sets = []
legend = []
@@ -1725,7 +1725,7 @@
# Loop over each spin. Initialise spin counter.
si = 0
- for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
+ for spin, mol_name, res_num, res_name, spin_id in
spin_loop(full_info=True, return_id=True, skip_desel=True):
# Skip protons for MMQ data.
if spin.model in MODEL_LIST_MMQ and spin.isotope == '1H':
continue
@@ -1808,7 +1808,7 @@
data[i][j][k][l] = 0.0
# Write the header.
- title = "Relaxation dispersion plot"
+ title = "Relaxation dispersion plot for: %s %s"%(res_name,
spin_id)
subtitle = "Interpolated through Spin-lock field strength
\\xw\\B\\s1\\N"
graph_num = len(data)
sets = []
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Re: r24772 - /branches/r1rho_plotting/specific_analyses/relax_disp/data.py