<div dir="ltr"><br><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Jul 7, 2014 at 1:48 AM, Mark Abraham <span dir="ltr"><<a href="mailto:mark.j.abraham@gmail.com" target="_blank">mark.j.abraham@gmail.com</a>></span> wrote:<br>
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<div dir="ltr">Hi,
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<div>For some time, GROMACS has installed a collection of its headers and libraries in the hope that they might be useful to third parties. I'm not aware of anybody actually doing so - please speak up if you know of any! All the derivative work of which I'm
aware is either a fork of the code, or a wrapper over an executable.</div></div></div></blockquote><div><a href="https://github.com/rolandschulz/2pt/tree/master/grompy">https://github.com/rolandschulz/2pt/tree/master/grompy</a> (only library not header - not an approach I would do again, the latest version (<a href="https://github.com/GromPy/GromPy">https://github.com/GromPy/GromPy</a>) uses a modified version to insert hooks into mdrun)<br>
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<div>We already have some of our I/O functionality available as separate libraries. If we make our custom analysis functionality available, I'd much rather do that as a Python extension, or as a contribution to a dedicated MD-analysis project. mdrun... might
never achieve a better "API" than grompp.</div></div></div></blockquote><div><br></div><div>I think a Python API for the analysis library would be great. But I think the way we should do it, is wrap the API we have. Thus I don't think a Python extension is a reason against a C/C++ API but a reason for it.</div>
<div> </div></div>Another huge advantage of a public API is that it helps to learn how modules work. For the analysis modules where Teemu did that one only needs to look a the user docu to understand how to use it.</div>
<div class="gmail_extra"><br></div><div class="gmail_extra">Roland<br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov" target="_blank">cmb.ornl.gov</a><br><a href="tel:865-241-1537" value="+18652411537" target="_blank">865-241-1537</a>, ORNL PO BOX 2008 MS6309
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