[Joelib-devel] Re: Atom types and protonation models

[Joerg K. W. <we...@in...>]

Hello,

>>>Open Babel loads most of these from text files, which has enabled 
>>>workarounds for some bugs. They're all under the GPL and I'd be glad to 
>>>set aside a separate CVS repository for just these data files.
>>
>>Perfect, that's what i thought !!!
> 
> 
> I am not totally convinced that thoses text-files are appropriate for a
> library. You are expected to be able to install different versions of a
> library next to the other. Two thoughts on this:
> 
> 1. Install the text-files in a per-version directory like
> ${sharedir}/openbabel/${version}, expanding to
> /usr/share/openbabel/2.00 on GNU systems or something.
> 
> 2. Have a library function to override all or specific files with a
> locally provided one by the calling program, e.g.
> /usr/share/xdrawchem/openbabel/extable.txt. Most programs don't need all
> the extensions babel provides and their users might get confused at all
> the options.
> 
> I didn't check the code, perhaps 2. is already there...
C++: I would agree. If i'm reminding this correctly OpenBabel(OELib)
has a default binary representation of the definitions and loads
alternatively the text file definitions if they are available.

JAVA: I would agree. Loading scheme in JOELib:
  default:
  1. load text definition file from resource (jar, zip) library
  2. load text definition from file in classpath.

  user specific (for experts, which will not be confused):
  define other text definition files in joelib.properties

For both task there exist the class wsi/ra/tool/ResourceLoader

Is you want to change your definitions you must simply actualize the 
text file defnitions and be sure that they are available in the actual 
classpath.

Regards, Joerg

-- 
Dipl. Chem. Joerg K. Wegner
Univ. Tuebingen, Computer Architecture, Sand 1, D-72076 Tuebingen, Germany
Tel. (+49/0) 7071 29 78970, Fax (+49/0) 7071 29 5091
E-Mail: mailto:we...@in...
WWW:    http://www-ra.informatik.uni-tuebingen.de