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Pallavi-Banerjee21 / votca

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Better control on exclusions #42

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
Currently, the nbsearch only and always excluded every intramolecular 
contribution which belongs to a bonded interaction. This should be better 
customizable to exclude e.g. all intra-molecular contributions, or to add 
manual exclusion lists.

Original issue reported on code.google.com by victor.r...@gmail.com on 11 Dec 2010 at 3:08

GoogleCodeExporter commented 9 years ago 
This issue was updated by revision f8dcb5959d.

make ibi use g_rdf again to handle exclusions

Original comment by christop...@gmail.com on 11 Dec 2010 at 10:51

GoogleCodeExporter commented 9 years ago 
can we read the exclusions from the tpr file?

Original comment by christop...@gmail.com on 13 Dec 2010 at 8:45

GoogleCodeExporter commented 9 years ago 
It would be nice if csg_stat would have an --excl option (like csg_boltzmann), 
to make it easier for the user to check the exclusions in case of confusion.

Original comment by christop...@gmail.com on 6 Jan 2011 at 9:39

GoogleCodeExporter commented 9 years ago 
Better add --excl to csg_dump and add possibility to map.

See csg_stat.cc:
    bool DoMapping() {return true;}
    bool DoMappingDefault(void) { return false; }

Original comment by christop...@gmail.com on 6 Jan 2011 at 1:38

GoogleCodeExporter commented 9 years ago 
possibility to map is still missing

Original comment by christop...@gmail.com on 10 Jan 2011 at 6:37

GoogleCodeExporter commented 9 years ago 
done.

Original comment by gh...@students.uni-mainz.de on 11 Jan 2011 at 10:36

GoogleCodeExporter commented 9 years ago

Original comment by christop...@gmail.com on 21 Jan 2011 at 10:34