Marcus D. Hanwell
Thu, 09 Feb 2012 06:14:34 -0800
On Mon, Feb 6, 2012 at 5:38 PM, Peter Murray-Rust <pm...@cam.ac.uk> wrote: > > > On Mon, Feb 6, 2012 at 9:52 PM, Jean Brefort <jean.bref...@normalesup.org> > wrote: >> >> Not sure it is relevant, but I wrote a CML plugin for GChemPaint and >> associated programs. It is quite incomplete, but supports molecules (2d >> and 3d) and crystal cells, both read/write. Current code is at >> >> http://svn.savannah.nongnu.org/viewvc/trunk/gchemutils/plugins/loaders/cml/cml.cc?revision=1598&root=gchemutils&view=markup > > Thanks - it is very relevant. > I also wanted to point out that David Lonie (with minimal guidance from me as his mentor) added a CML reader to the Visualization Toolkit (VTK) as part of his Google Summer of Code project last year. I also have a C++/Qt plugin for Avogadro that reads CML directly and displays the document structure (not yet merged) and am experimenting with CML and JSON in the context of the work we are doing at Kitware.
These are very much C++ oriented, with some wrapping in other languages, and a strong emphasis on libxml2 for the XML parsing. I have fixed the occasional bug in the Open Babel CML reader too, and was looking at the possibility augmenting it so that we could produce newer CML variants. There are various pieces of code I could point to, and in order to better use CML with richer output expected from NWChem I expect to extend our approach significantly. Marcus ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss