mailRe: [sr #3071] Implementation of Tollinger/Kay dispersion model (2001)


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Posted by Edward d'Auvergne on September 12, 2013 - 11:23:
One more point, for the table of CPMG models in the manual, you could
say that there is a restriction for the TSMFK01 model - that this is
for very slow exchange.

Cheers,

Edward



On 12 September 2013 11:08, Edward d'Auvergne <edward@xxxxxxxxxxxxx> wrote:
I should say that the following patches should be ported to the relax trunk:

0003-Moved-title-page-into-file.patch
0005-Moved-abbreviations-into-file.patch
0006-Moved-index-into-file.patch (partly, the \printindex command
should be in the main document)
0008-Fix-for-bibtex-warning-Warning-string-name-mb-is-und.patch
0009-Fix-for-latex-bibtex-string-cp-instead-of-cj.patch
0010-Another-fix-for-bibtex-string-cp-instead-of-cj.patch

And some more comments for patches not applied:

0011-Added-includeonly-for-dispersion-chapter-for-much-fa.patch - I
don't understand the purpose of this change.
0012-Added-bibtex-reference-to-Tollinger-2001.patch - Before I apply
this patch, some fixes are needed.  There is a lot of trailing
whitespace that git complains about, the indentation is not on the
same level as the other entries, and the authors first names should
just be the initial followed by a dot.  Have a look at the other
entries.
0018-Added-table-with-parameter-start-values.patch - Could you expand
the commit description?  For example include a link to the mailing
list discussions and explain why this is being added.
0019-Replace-writing-of-script-to-use-of-lstinputlisting-.patch - This
is not needed.  The reason why is that broken up parts of this script
and then found throughout that section.  So a change in the script
will require the text in this LaTeX section to be changed by hand
anyway.
0020-Replaced-the-manual-writing-of-script-with-lstinputl.patch - The
same as the previous.  Changes to the script will probably change the
line numbering.  It is easier to change the script and text in the
manual at the same time, rather than having to change the line numbers
for all elements.  Though the line numbers would have to be changed
anyway.  So you may be able to change my mind on the last two patches
;)
0021-Commented-line-out-with-includeonly-dispersion.patch - This goes
with patch 0011*.  You don't need such things in the repository.  You
can have them in your working copy, but there's no point having it in
the repository.
0022-Fixed-type.patch - The commit message is far to short to be able
to understand it in a relax release announcement.  Please be more
descriptive with these messages, as they will be read by users.  The
aim is to inform users, so the description should be meaningful.

The following have been applied:

0013-Added-desc.-item-for-model-TSMFK01.patch
0014-Added-TSMFK01-to-model-overview-table.patch
0015-Added-subsection-with-TSMFK01-model.patch (this had git whitespace 
errors)
0017-Fix-for-adding-TSMFK01-to-sample-scripts.patch

The following failed:

[edward@localhost relax_disp]$ git am --signoff <
/data/relax/debugging/sr_3071/0015-Added-subsection-with-TSMFK01-model.patch
Applying: Added subsection with TSMFK01 model.
/data/relax/git/relax_disp/.git/rebase-apply/patch:22: trailing whitespace.
This is the model for 2-site very-slow exchange model for time scales
within range of microsecond to second time scale, where $\pA \gg \pB$,
and named after Tollinger \textit{et al.}.  Is it selected by setting
the model to `TSMFK01'.  A particularly interesting feature of the
dispersion curves is the damped oscillations, which occur at low CPMG
field strengths, and is solely a function of the chemical shift
difference between the two sites (i.e., independent of the rate of
exchange).
warning: 1 line adds whitespace errors.
[edward@localhost relax_disp]$ git am --signoff <
/data/relax/debugging/sr_3071/0016-Adding-TSMFK01-to-sample-scripts.patch
Applying: Adding TSMFK01 to sample scripts.
error: patch failed: sample_scripts/relax_disp/cpmg_analysis.py:33
error: sample_scripts/relax_disp/cpmg_analysis.py: patch does not apply
Patch failed at 0001 Adding TSMFK01 to sample scripts.
The copy of the patch that failed is found in:
   /data/relax/git/relax_disp/.git/rebase-apply/patch
When you have resolved this problem, run "git am --resolved".
If you prefer to skip this patch, run "git am --skip" instead.
To restore the original branch and stop patching, run "git am --abort".
[edward@localhost relax_disp]$

Cheers,

Edward


On 12 September 2013 10:46, Edward d'Auvergne <edward@xxxxxxxxxxxxx> wrote:
Hi Troels,

You should really discuss such large changes on the relax-devel
mailing list first before making them.  Firstly, large rearrangements
like that need to happen in the trunk, not in the branches.  As this
affects the layout in the trunk and all branches, and the change is
large, it will make it close to impossible to merge the branch back.
I know this from much experience with the old relax branches, and it
causes a lot of pain.  Secondly, such large changes to get one chapter
of the manual to compile is not necessary.  You can simply copy the
relax.tex file to a temporary, out of repository file and delete
almost everything but that one chapter - this is just for quick
testing anyway.  Thirdly all the new files need to be created with an
'svn cp relax.tex new_file.tex' command to preserve their history so
that their evolution can be followed and studied.  Git or git-svn will
not do this (see http://markpasc.livejournal.com/186489.html for a
good summary).

As for the changes themselves, I agree with some but not others.  The
title page, abbreviations, and indexing could go into separate files -
this would be a good change and would make the main LaTeX document
cleaner.  But all the LaTeX definitions, the document layout commands
\tableofcontents, \listoffigures, \listoftables and \printindex, and
chapter layout should be in the main LaTeX document.  This is standard
for LaTeX.  The \usepackage and \newcommand statements really must be
in the main file!  The proper way to eliminate most of the preamble in
the main LaTeX file is to create a special .sty file.  I.e. you write
a package for the relax manual.  It is not to put it into a separate
file as this can cause clashes with some of the included LaTeX
packages.  It is dangerous.  I however don't think it is worth the
effort of creating this sty package file, as you can just use an out
of repository file to build a PDF file with just one chapter to
quickly achieve your aim.

Regards,

Edward

On 12 September 2013 08:00, Troels E. Linnet
<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
Follow-up Comment #84, sr #3071 (project relax):

Patches for manual added.

The preamble settings, the frontpage and frontmatter, and appendix has 
been
moved into separate files.

This was to facilitate efficient use of includeonly
so compilation was only performed on the dispersion file, and with use of
pdflatex instead of latex.

The compilation time with pdflatex on dispersion chapter now only, takes 
2-3
seconds.

When using pdflatex, Texmaker can also use the internal pdfviewer, with
auto-jumping from latex line to pdf, and the possibility to right-click 
in pdf
and jump back to line.


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