(no subject)

Hi guys,
I try to develop a plugin where the coordinates of atoms will be frozen in the Z axis. I was wondering if there was a way to interact with tools to change their behavior, or if I need to create a new tool from scratch to do that. Also, is it possible to force glwidget to use only a specific tool (I think of disconnect() )?.. I am pretty new with Qt so it is not really a natural way of thinking for me. Thanks for your help.

Marc

Hello

When I try to use Avogadro (0.8.1) to make input files for PC GAMESS, I cannot go over 99.

For example, maximum number of iterations, memory etc. I can not place a value over 99.

Is this a bug or a restriction?

Also, is there a way to open change the output file of a GAMESS calculation to " *.gamout " so that I can view the out file? At this point, the program crashes when I open a *.out file from my PC GAMESS calculation.

Thanks for your help and time,
Anthony

Hi all,

I’ve added a page to the wiki with Upstream Tracker ABI check results

http://avogadro.openmolecules.net/wiki/Upstream_Tracker

For convenience I’ve forwarded results using iframe inside of htmlets


Regards,
Konstantin

First off, apologies that your post got stuck in the spam queue for a few days. If you subscribe to the list, this won’t happen.

          I try to develop a plugin where the coordinates of atoms will be frozen in the Z axis.

This feature already exists, although it may not be as easy-to-use or discoverable as one might like. The force field extension offers a constraints dialog. See Extensions -> Molecular Mechanics -> Constraints.

What might be nice is for this dialog to pick up on selections – in other words, select some atoms, pick “freeze Z” and it freezes all the z-coordinates.

I was wondering if there was a way to interact with tools to change their behavior, or if I need to create a new tool from scratch to do that.

You can either add code to existing tools or implement a new tool. If this is the feature you want, I’d probably keep to the existing tools and modify the force field extension code.

Also, is it possible to force glwidget to use only a specific tool (I think of disconnect() )?.. I am pretty new with Qt so it is not really a natural way of thinking for me. Thanks for your help.

Do you mean you want GLWidget to change the current tool? Yes:
GLWidget::toolGroup()
http://avogadro.openmolecules.net/api/dev/classAvogadro_1_1GLWidget.html
// Change to the navigate tool if loaded
glwidget->toolGroup()->setActiveTool(“navigate”);

We’d be happy to help – subscribe to the list and post whatever questions you have at getting started.

Hope that helps,
-Geoff