[gmx-developers] Any interest in a g(x, y.z) functionality for g_rdf?

[Teemu Murtola]

Hi,

A bit unrelated to the actual question, but I thought I would mention
this anyway.  If anyone is planning to implement substantial new
functionality into existing Gromacs tools or rewriting them for some
other reason, I would strongly suggest that they would at the same
time either: 1) adapt the tool to use the selection framework
published with 4.5, and get a lot of functionality for free, or 2) use
the wider analysis framework that's being (slowly) developed in the
master branch to avoid conversion later on.  If/when my time allows, I
can provide some support for this as well.

The framework in the master branch may not be ready for writing tools
with a very polished user interface, but under-the-hood most things
should already work.  But even converting tools to use the selection
framework in 4.5 is not going to be wasted, because that is still part
of the new framework.  Some mechanical work will be required for the
conversion later on, and the new framework does allow some things that
the old one does not, but in general, they work in a very similar
fashion.

Teemu