Developing Third Party Extensions

Introduction

This tutorial is designed to guide new developers who are interested in writing third party (e.g. out-of-source) extensions to Avogadro. It assumes that the reader has a working knowledge of C++ and is familiar with the basic usage of Qt Designer. If you are not familiar with Designer, a link to the Qt Designer tutorial is provided at the bottom of this page.

Table Of Contents

1. Hello World! example
   • Simple dialog displaying static text
   • Shows basics of extension initialization
   • Shows how to launch a dialog from an extension
2. Dynamic Display example
   • Simple dialog that displays molecule-specific text that dynamically updates as the molecule changes
   • This example counts the number of hydrogen atoms in the currently displayed molecule
   • Shows how to use the Extension::setMolecule virtual function
   • Shows how to connect slots in your extension to signals in the molecule
3. View Plane
   • Move camera to view a plane formed by selecting three atoms
   • Shows how to manipulate the camera
   • Shows how to retrieve user selected atoms
4. Rotate Selection
   • Rotate selected atoms an arbitrary amount along an arbitrary vector
   • Shows how to modify the current molecule and update the GLWidget
5. Conformer Plot
   • Generate conformers for a molecule and plot them by energy
   • Shows how to use OpenBabel's OBForceField implementation from within Avogadro
   • Shows how to generate a scatter plot using the PlotWidget
   • Shows how to use the conformer support in Avogadro

Useful Links

APIs:

• Qt: http://doc.qt.nokia.com/classes.html
• Avogadro: http://avogadro.openmolecules.net/api/dev/
• OpenBabel: http://openbabel.org/api/
• Eigen Tutorial: http://eigen.tuxfamily.org/dox/GettingStarted.html

Tools:

• Qt Designer: http://doc.qt.nokia.com/designer-quick-start.html