Dear prof. Hutchison,
Thank you for your response.
I have tried to add a new format following
http://openbabel.org/docs/2.3.0/WritePlugins/AddFileFormat.html
But I am stuck with perhaps a stupid question, the format is compiled but
somehow not recognized.
build$ make | grep qweformat
Scanning dependencies of target qweformat
Building CXX object src/formats/CMakeFiles/qweformat.dir/qweformat.o
Linking CXX shared module ../../lib/qweformat.so
[100%] Built target qweformat
build$ touch test.qwe
build$ bin/babel test.qwe test.xyz
==============================
*** Open Babel Error in OpenAndSetFormat
Cannot read input format ".qwe" for file "test.qwe"
0 molecules converted
1 errors
Even though I have registered the format I think (in
src/formats/qweformat.cpp)
OBConversion::RegisterFormat("qwe",this);
And added a line with "qweformat" for cmake to src/formats/CMakeLists.txt.
The point where it goes wrong is "src/obconversion.cpp, line 1450"
pInFormat = FormatFromExt(InFilename.c_str());
Which returns NULL because the extension ".qwe" is apparently still not
recognized.
Is there another place where I have to 'register' the format?
Many thanks,
Jaap
On 23 May 2011 16:03, Geoffrey Hutchison <geo...@pitt.edu> wrote:
>
> > However, I would like to be able to plot forces from an external
calculation (e.g. some other geometry optimisation or perhaps some molecular
dynamics run).
>
> Several file formats already support this. The code lives in Open Babel,
which is responsible for reading/writing files for Avogadro.
>
> > Ideally I would take some file with atoms and forces, perhaps like the
xyz-format, for example for benzene (CPMD output in a.u.)
>
> I'm currently adding support for more solid-state computational codes to
Open Babel (e.g., Abinit). Several others (VASP, DMol3) already exist. If
you can send me some CPMD or other formats, I'll see what I can do --
supporting coordinates and forces is easy.
>
> > Then after opening the file with Avogadro I would select forces and the
forces arrows would appear!
> > I would like to be able to choose a color and scale for the arrows.
>
> Color should already be an option, but scale is a good idea. Right now,
it's part of the vibration code, but it would be easy to add to the force
display too.
>
> > + Could someone point me in the right direction for adding this
feature?
> > Perhaps commenting on the best (/easiest) way to implement this.
>
> Well, if you want to add it yourself, all you need to do is write a new
format for Open Babel and add OBConformerData, which stores forces and other
things for each coordinate "frame."
>
> Hope that helps,
> -Geoff
>
> ---
> Prof. Geoffrey Hutchison
> Assistant Professor, Department of Chemistry
> University of Pittsburgh
> http://hutchison.chem.pitt.edu/
> Office: (412) 648-0492
>
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