It would be good to do some verification on this, because in my testing
this was consistently the location of the executable. We could add some
code to print out what it sees, or try to reproduce this locally.
There is quite a bit of work in several projects I work on where we
successfully rely upon this, and on Windows the executable needs the DLLs
in system paths or the same directory (which is why it is packaged the way
it is).
On Sun, Oct 23, 2016 at 11:55 AM, Patrick Avery <psav...@buffalo.edu> wrote:
> Indeed. I think that is BABEL_DATADIR. For Windows, I believe that is set
> here:
>
> https://github.com/cryos/avogadro/blob/2a98712f24506d023aa4b84c984136
> a913017e81/avogadro/src/main.cpp#L106
>
> Perhaps that is what we should change that setup for the next release.
>
>
> On Sunday, October 23, 2016, Marcos Verissimo Alves <
> marcos_veriss...@id.uff.br> wrote:
>
>> What if path variables with the location of the force fields are set? If
>> I'm not mistaken, Windows has those too.
>>
>> Best,
>>
>> Marcos
>>
>> Em domingo, 23 de outubro de 2016, Patrick Avery <psav...@buffalo.edu>
>> escreveu:
>>
>>> My best guess is that when you open a Gaussian file by double clicking
>>> it, it results in Avogadro's runtime location being in that directory
>>> (which means it won't find the force field files).
>>>
>>> For now, I'd always open Avogadro by using the shortcut, and then open
>>> the Gaussian file using the "Open" dialog, and it should work. I will try
>>> to figure out how to fix that sometime sooner or later...
>>>
>>> On Sunday, October 23, 2016, Željko M. Svedružić <zsved...@biol.pmf.hr>
>>> wrote:
>>>
>>>> Michael,
>>>>
>>>> most of the molecular modeling software does not tolerate "Program
>>>> Files" in the path name. The code for all those programs is written for
>>>> Linux and just adapted to windows. Linux does not recognize empty space,
>>>> i.e. "Program Files" should be "Program_Files". Thus, when I have to work
>>>> on windows I install all my modeling software in C:\\ directory, and
>>>> everything works fine. Alternatively stick with Linux.
>>>>
>>>> Hope this helps,
>>>>
>>>> Best of luck in your work, Cheers,
>>>>
>>>> www.svedruziclab.com
>>>>
>>>> On 2016-10-23 4:32, Michael Morgan wrote:
>>>>
>>>> Dear Patrick,
>>>>
>>>>
>>>>
>>>> Thank you for your kind help! The problem is solved with your help.
>>>>
>>>>
>>>>
>>>> 1) If I run Avogadro.exe from the \bin folder, then open files, I
>>>> can use the force fields.
>>>>
>>>> 2) If I created a shortcut link in the desktop and run it, I can
>>>> use the force fields.
>>>>
>>>> 3) I have assigned “C:\Program Files
>>>> (x86)\Avogadro\bin\avogadro.exe” to open the Gaussian output files by
>>>> default. If I open an output
>>>> file using Avogadro by directly clicking the file, I cannot use the
>>>> force fields. Not sure what is wrong.
>>>>
>>>>
>>>>
>>>> Cheers,
>>>>
>>>> Michael
>>>>
>>>>
>>>>
>>>> *From:* Patrick Avery [mailto:psav...@buffalo.edu]
>>>> *Sent:* Saturday, October 22, 2016 9:35 AM
>>>> *To:* avogadro-discuss@lists.sourceforge.net
>>>> *Subject:* Re: [Avogadro-Discuss] AutoOptimization
>>>>
>>>>
>>>>
>>>> Hi Michael,
>>>>
>>>>
>>>>
>>>> This usually means the force field files were not found. These are the
>>>> files at this location: https://github.com/o
>>>> penbabel/openbabel/tree/master/data
>>>>
>>>>
>>>>
>>>> I can think of two likely scenarios. Either
>>>>
>>>>
>>>>
>>>> 1: you don't have the files. Check your install location (probably
>>>> C:\Program Files (x86)\Avogadro). Open the bin folder and see if the force
>>>> field files are there.
>>>>
>>>>
>>>>
>>>> 2: if you do have the files, the force field files may not be loading
>>>> if Avogadro's runtime location is not in C:\Program Files
>>>> (x86)\Avogadro\bin. You can double click the Avogadro executable in
>>>> C:\Program
>>>> Files (x86)\Avogadro\bin
>>>>
>>>> And the force fields should work then. If you are using a shortcut,
>>>> right click it and select "properties" and make sure it says it is starting
>>>> in C:\Program Files (x86)\Avogadro\bin and not C:\Program Files
>>>> (x86)\Avogadro.
>>>>
>>>>
>>>>
>>>> I tried setting it up to make sure we wouldn't run into either of those
>>>> problems. Perhaps I missed something, though. Did you create your own
>>>> shortcut?
>>>>
>>>>
>>>>
>>>> Thanks,
>>>>
>>>> Patrick
>>>>
>>>>
>>>> On Friday, October 21, 2016, Michael Morgan <michaelmorgan...@gmail.com>
>>>> wrote:
>>>>
>>>> Dear All,
>>>>
>>>>
>>>>
>>>> My Avogadro’s AutoOptimization stopped working. When I clicked “Start”,
>>>> it showed “AutoOpt: Could not setup force field…”. I have tried most simple
>>>> molecules, as well as choosing different force field. All the same. Any
>>>> idea what is wrong?
>>>>
>>>>
>>>>
>>>> My Avogadro version is most recent one (1.2.0). Windows 10.
>>>>
>>>>
>>>>
>>>> Thank you very much.
>>>>
>>>>
>>>>
>>>> Best
>>>>
>>>> Michael
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> **************address file*******************
>>>> Željko Svedružić ph.d.zsved...@biol.pmf.hr
>>>> web:https://profiles.google.com/106720515809875304148#106720515809875304148/about
>>>> **************************************************
>>>>
>>>>
>>
>> --
>> ---
>>
>> Prof. Dr. Marcos Verissimo Alves
>> Prof. Adjunto II, Curso de Física Computacional
>> Coordenador Pro-Tempore do Polo 15 do Mestrado Nacional Profissional em
>> Ensino de Física - SBF/Capes
>> Instituto de Ciências Exatas, Polo Universitário de Volta Redonda
>> Universidade Federal Fluminense
>> Volta Redonda - RJ, Brasil
>>
>
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