[gmx-developers] Re: C++ Topology Generation
roland at utk.edu
Wed Jul 25 17:50:38 CEST 2012
currently all core developers are very busy with the 4.6 release which
will be released this summer. After that it is likely that more
resources are available for the C++ transition. But I don't know when
resources are available for a C++ topology module. Any useful
contribution are always very welcome. If you want to propose a design
for the class(es) you can post it to redmine.gromacs.org. If you want
to contribute code you can do so at gerrit.gromacs.org.
On Tue, Jul 24, 2012 at 12:13 AM, Andy Somogyi <andy.somogyi at gmail.com> wrote:
> err, I meant gmx_mtop_t, not topo_mol.
> At the least, I'd like to create a class that consolidates all the
> gmx_mtop_t read / write / access / modify functions.
> On Jul 23, 2012, at 9:55 PM, Andy Somogyi wrote:
> I've looked at the C++ transition for topology generation:
> Are there any set plans for c++ topology generation?
> Reason I ask is I've been working on a topology editing module that use the
> guts of grompp to fill read a topo_mol struct. The topo_mol is basically the
> core of a python extension, and this can write a modified topology out to
> .top file.
> I'm also working on another project (fast multipole) which also needs this
> topology and charge information.
> So, basically, what I'm thinking about is basically a set of C++ classes
> that wrap a topo_mol, can populate it via either the args to grompp, or from
> a binary .tpr. Essentially, this same class could do the topology generation
> / editing, and also be used in mdrun for reading the .tpr
> The project I'm working on could really use a class like this.
> So, any thoughts on the usefulness of such a class(s)?
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