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. 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
