[Openchemistry-developers] Contributing to OpenChemistry

[Geoffrey Hutchison]

The first step is to build Avogadro 2:
http://wiki.openchemistry.org/Build

The key parts of the code for your purpose will be in avogadrolibs:
https://github.com/OpenChemistry/avogadrolibs/

specifically, avogadrolibs/avogadro/qtplugins. This directory contains subdirectories for all kinds of plugins.

The first step will be to add an "atom" property table. Before we get into the GUI, I suggest you make a copy of the "molecularproperties" subdirectory, since you'll be building a "propertiestable" variant.

Let me know when you've gotten things building and I'll give you more pointers from there.

Thanks and best regards,
-Geoff


> On Apr 2, 2016, at 4:02 AM, Ishan Gupta <ishangupta.work at gmail.com> wrote:
> 
> Hey Geoffrey,
> 
> I would like to start work on the second task that you wrote to me about. Can you please give me some pointers on how to start?
> Hoping to hear from you soon,
> 
> With regards,
> Ishan
> ᐧ
> 
> On Wed, Mar 30, 2016 at 7:07 PM, Ishan Gupta <ishangupta.work at gmail.com <mailto:ishangupta.work at gmail.com>> wrote:
> Hi Geoffrey,
> 
> I would like to start with the second task, the property tables. I haven't used Avogadro v1 but I'll start with Avogadrov2 for better understanding. Can you please guide me on how to start on the task and how should I work on Avogadro's code?
> 
> With regards,
> Ishan
> ᐧ
> 
> On Tue, Mar 29, 2016 at 7:28 AM, Geoffrey Hutchison <geoff.hutchison at gmail.com <mailto:geoff.hutchison at gmail.com>> wrote:
> Welcome! 
> 
> I put the Avo2 roadmap onto the wiki:
> http://wiki.openchemistry.org/Avogadro_Roadmap <http://wiki.openchemistry.org/Avogadro_Roadmap>
> (This version has better formatting: https://github.com/Avogadro/avogadro/wiki/Avogadro-v2-Roadmap <https://github.com/Avogadro/avogadro/wiki/Avogadro-v2-Roadmap>)
> 
> Have you used Avogadro v1 previously? If so, perhaps there's a feature you'd like to see ported. I'll give a few ideas and if you pick one, I can give some pointers on how to get started.
> 
> Otherwise, I think two key tasks would be:
> 1) The various "builders" (e.g., insert fragment molecule, insert peptide, insert DNA)
> http://manual.avogadro.cc/content/2-building-molecules/6-insert-fragments.html <http://manual.avogadro.cc/content/2-building-molecules/6-insert-fragments.html>
> 
> 2) The property tables (These will require implementing iterators to go through all atoms, all bonds, all angles (i.e., A-B-C, where AB and BC are bonds), and all 4-atom torsions (A-B-C-D).
> http://manual.avogadro.cc/content/6-menus/3-view-menu.html <http://manual.avogadro.cc/content/6-menus/3-view-menu.html>
> 
> Another very useful task would be to port some of the rendering engines from Avo1, like the "Label" engine. There are a few that are still missing, but "label" is highest on the list:
> http://manual.avogadro.cc/content/5-display-types/1-display-types.html <http://manual.avogadro.cc/content/5-display-types/1-display-types.html>
> 
>> I am proficient in C, C++, and Python and I would like to contribute to the development of Avogadro application. Please let me know if there are open bugs, or features to be ported and I will start working on them.
> 
> 
> 
> 
> -- 
> "What we do today, echoes in eternity."
> Ishan Gupta
> Final Year student
> Communications and Computer Engineering
> The LNM Institute of Information Technology
> Jaipur, Rajasthan
> +91-8764029540
> 
> 
> 
> -- 
> "What we do today, echoes in eternity."
> Ishan Gupta
> Final Year student
> Communications and Computer Engineering
> The LNM Institute of Information Technology
> Jaipur, Rajasthan
> +91-8764029540

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