[gmx-developers] Re: C++ Topology Generation

[Andy Somogyi]

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:

> Hi,
> 
> I've looked at the C++ transition for topology generation:
> http://www.gromacs.org/index.php?title=Developer_Zone/C%2b%2b_Transition/Topology_generation_modules
> 
> 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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