On Thu, Jul 1, 2010 at 4:39 PM, Noel O'Boyle <[email protected]> wrote: > On 1 July 2010 15:36, Tim Vandermeersch <[email protected]> wrote: >> On Thu, Jul 1, 2010 at 3:56 PM, Konstantin Tokarev <[email protected]> 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?
Yes, we could also use a typedef to rename the class if OBConformerData is not generic enough. >> >> 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 >>> [email protected] >>> 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 >> [email protected] >> 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 [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
