Author: bugman
Date: Wed Feb 19 17:58:23 2014
New Revision: 22217
URL: http://svn.gna.org/viewcvs/relax?rev=22217&view=rev
Log:
Added more to the dispersion GUI analysis tutorial.
This includes a screenshot showing the use of the 'Spin isotope' button in
the GUI. Descriptions
for all five 'metadata' buttons have been added as well.
Added:
trunk/graphics/screenshots/dispersion_analysis/spin_isotope.eps.gz
(with props)
trunk/graphics/screenshots/dispersion_analysis/spin_isotope.png (with
props)
Modified:
trunk/docs/latex/dispersion.tex
Modified: trunk/docs/latex/dispersion.tex
URL:
http://svn.gna.org/viewcvs/relax/trunk/docs/latex/dispersion.tex?rev=22217&r1=22216&r2=22217&view=diff
==============================================================================
--- trunk/docs/latex/dispersion.tex (original)
+++ trunk/docs/latex/dispersion.tex Wed Feb 19 17:58:23 2014
@@ -2574,7 +2574,7 @@
\newpage
\section{The relaxation dispersion auto-analysis in the GUI}
-The following demonstration of the relaxation dispersion analysis in the
graphical user interface (GUI) uses the experimental data from Flemming
Hansen located in the relax directory
\directory{test\osus{}suite\ossep{}shared\osus{}data\ossep{}dispersion\ossep{}Hansen}.
+The following demonstration of the relaxation dispersion analysis in the
graphical user interface (GUI) uses the experimental single quantum (SQ)
CPMG-type data from Flemming Hansen located in the relax directory
\directory{test\osus{}suite\ossep{}shared\osus{}data\ossep{}dispersion\ossep{}Hansen}.
This is the data from the paper:
\begin{itemize}
\item \bibentry{Hansen08}
@@ -2703,3 +2703,34 @@
Now all spins from these two files will be deselected and skipped in the
analysis.
+% Metadata setup.
+%~~~~~~~~~~~~~~~~
+
+\subsection{Dispersion GUI mode -- metadata setup}
+
+The next step is to set up the metadata for the analysis.
+This is performed by clicking on the buttons between the \gui{Spin cluster
ID} and \gui{Spectra list} GUI elements.
+The buttons are as follows:
+\begin{description}
+ \item[Spin isotope:] This is needed to specify the spin isotope
information for each spin in the system, for example if the data is from
$^{15}$N, $^{13}$C, $^1$H, etc.
+ \item[$\Rone$ relaxation data:] This is used to load a text file
containing $\Rone$ relaxation data for each spin of interest.
+ The button launches the \uf{relax\_data.read} user function (see
section~\ref{uf: relax_data.read} on page~\pageref{uf: relax_data.read}).
+ It is currently only used for properly handling off-resonance effects in
the $\Ronerho$-type dispersion data.
+ \item[Chemical shift:] Again this is for properly handling off-resonance
effects in the $\Ronerho$-type dispersion data.
+ The button launches the \uf{chemical\_shift.read} user function (see
section~\ref{uf: chemical_shift.read} on page~\pageref{uf:
chemical_shift.read}).
+ \item[Interatomic interaction:] This button launches the
\uf{interatom.define} user function (see section~\ref{uf: interatom.define}
on page~\pageref{uf: interatom.define}).
+ This is needed to link, for example, $^1$H to $^{15}$N spins into a spin
system so that MMQ-type data, which relies on a multiple-spin system, can be
handled.
+ \item[Value setting:] When one of the parameters of the dispersion model
is already known, its value can be set by clicking on this button which
launches the \uf{value.set} user function (see section~\ref{uf: value.set} on
page~\pageref{uf: value.set}).
+ Setting a parameter value will fix the parameter in the initial grid
search.
+ However it will be free to vary in the non-linear least squares
optimisation to refine its value.
+\end{description}
+
+For SQ CPMG-type dispersion data, only the spin isotope information is
required.
+
+\begin{minipage}[h]{\linewidth}
+\centerline{\includegraphics[width=0.8\textwidth, bb=14 14 1065
802]{graphics/screenshots/dispersion_analysis/spin_isotope}}
+\end{minipage}
+
+In this case, all spins are $^{15}$N so simply leave the values to the
defaults and click on \guibutton{OK}.
+The other buttons can be ignored.
+
Added: trunk/graphics/screenshots/dispersion_analysis/spin_isotope.eps.gz
URL:
http://svn.gna.org/viewcvs/relax/trunk/graphics/screenshots/dispersion_analysis/spin_isotope.eps.gz?rev=22217&view=auto
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Added: trunk/graphics/screenshots/dispersion_analysis/spin_isotope.png
URL:
http://svn.gna.org/viewcvs/relax/trunk/graphics/screenshots/dispersion_analysis/spin_isotope.png?rev=22217&view=auto
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r22217 - in /trunk: docs/latex/ graphics/screenshots/dispersion_analysis/