On 1 July 2010 15:36, Tim Vandermeersch <tim.vandermeer...@gmail.com> wrote: > On Thu, Jul 1, 2010 at 3:56 PM, Konstantin Tokarev <annu...@yandex.ru> wrote: >> Hi, >> I think geometry optimization steps have slightly different nature than >> set of molecular conformers, and possibility to distinguish this data >> types in software using OB (e.g., Avogadro) will be useful. Also, there >> are relaxed scans consisting of series of geometry optimizations, >> and set of minimal points of scan could be interpreted as 'real' >> conformers. >> >> So IMO new data type is needed (e.g., OBGeometryOptData), and OBMol >> should be able to store arbitrary number of these objects (e.g., in >> vector). Any ideas? > > A generic class for series of coordinates might be better. An enum > with various types could be used (e.g. GeometryOptimization, > MolecularDynamics, MonteCarlo, Docking, ...). Using OBGenericData, per > frame data could be added. The current Data functions allow us to add > an arbitrary number of these objects to an OBMol.
Can't OBConformerData just be extended to cope with this? > > There are specific file formats for some of these data types. > OBConversion::ReadMolecule accepts OBBase objects so we could read > this data and store it directly into the new data class. > > Tim > >> -- >> Regards, >> Konstantin >> >> ------------------------------------------------------------------------------ >> This SF.net email is sponsored by Sprint >> What will you do first with EVO, the first 4G phone? >> Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first >> _______________________________________________ >> OpenBabel-Devel mailing list >> OpenBabel-Devel@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-devel >> > > ------------------------------------------------------------------------------ > This SF.net email is sponsored by Sprint > What will you do first with EVO, the first 4G phone? > Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
