Dave,
I'm cc'ing the avogadro-devel mailing list as well as Patrick Avery and Marcus
on this. I'm quite sure you don't need to build Qt for Windows before compiling
OpenChemistry on Windows, but I don't use Visual Studio. (I install a binary
version on Mac, which saves loads of time.)
Patrick, Marcus, and anyone else.. Dave would like to contribute to Avogadro2
development and has offered to help me with the new force field framework. He's
building with Visual Studio, but has had some trouble getting everything
compiled. I had pointed him at http://wiki.openchemistry.org/Build
<http://wiki.openchemistry.org/Build> but that doesn't cover much.
Yes, the mini project involves simply allowing users to set the two tolerances
(i.e., making them parameters in the method first, eventually to allow a small
dialog for the GUI to set them). No, not terribly complex, but a lot of
features turn out this way. "Oh, you want X.. okay, I guess that makes sense."
Once we get things building for you, I can point you at the new forcefield code
- I'm hoping you can help with a new type of minimizer that's based on concepts
from MD. (As in, it uses the gradients as forces, uses the masses to compute
acceleration and velocities, then heads "downhill".)
Thanks,
-Geoff
> On Jul 15, 2018, at 10:37 AM, Dave Wertz <dwe...@princetonvalue.com> wrote:
>
> Geoff:
>
> I am having a lot of trouble getting QT to build. I keep getting syntax and
> similar errors when I run nmake. The download I got from the QT website has
> 4 different releases in it. I have tried two of them and got similar errors
> in both. I am now testing the hypothesis that the errors are in unit tests
> that aren't needed in the release version.
>
> The build process takes hours so I have had time to look at your mini
> project. After looking at the code is appears that the code already has two
> default tolerances. An upper bound called tolerance which is set to 0.45 at
> line 714 and a lower bound of 0.1 used in the if statement at line 740. If I
> understand you correctly, you want these two tolerances to be user settable.
> Is my understanding correct?
>
> Thanks,
>
> Dave
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