[gmx-developers] C++ Topology Generation

Andy Somogyi andy.somogyi at gmail.com
Tue Jul 24 03:55:10 CEST 2012


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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