[gmx-developers] gmxpreprocess headers

[David van der Spoel]

On 2012-06-14 18:09, Andy Somogyi wrote:
> Basically, its a set of classes (C++ with python wrapper) that reads structure / topology from either gro/top/pdb/psf, exposes the connectivity, and allows editing of the connectivity, adding / removing bonds, atoms, etc. Most of the guts is taken from VMD's psfgen so it has all that capability. Also, it can save in either top or psf.
>
Ok, cool. That is entirely complementary stuff to what I'm doing.

This kind of stuff is unproblematic to move about in the master branch 
where we're heading to having one big gromacs library and one include 
directory, even though we're trying to modularize at the same time.


>
> On Jun 14, 2012, at 12:01 PM, David van der Spoel wrote:
>
>> On 2012-06-14 17:55, Andy Somogyi wrote:
>>> Hi All
>>>
>>> Would it be possible to have the headers from gmxpreprocess added to those that are part of an install, i.e. added to GROMACSDIR/include ?
>>>
>>> Reason I ask is I'm working on a molecular topology editor and I need access to do_top, and it would be really nice if it worked with an straight installed gromacs as apposed to one installed from src.
>>>
>>
>> I have a mostly working code for this (x2top on steroids).
>> What specifically are you doing?
>>
>>> thanks--
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>>
>>
>> --
>> David van der Spoel, Ph.D., Professor of Biology
>> Dept. of Cell&  Molec. Biol., Uppsala University.
>> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
>> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
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>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se