Tutorials

Please feel free to add you own tutorial page.

Quickstart

As an easy demonstration (even for non-crystallographers!), you can launch Fox, then use the top menu File->Load and open the example file example/pbso4-joint.xml. This is a file showing the global optimization of a very simple and well-known structure, PbSO₄ (lead sulfate). Then:

• Click on the Crystal tab, and in the window, choose the menu Display->3D Display. This opens a window with the crystal structure. You can click& drag with the mouse to rotate the structure

• Click on the Powder Diffraction tab, and for the two PowderPattern objects, choose the menu Pattern->Show Graph. This will show you the current observed (blue) and calculated (red) patterns.

• Click on the Crystal tab, and choose Parameters->Randomize Configuration (it would be too easy to start from the solution)

• Click on the Global Optimization tab. Then choose Optimize->Run. This will launch the global optimization running. You will see the structure evolve, as well as the Cost functions (the two Chi² in that case).

Organic Structures

Cimetidine tutorial: solving an organic structure using an x-ray powder pattern.

Inorganic Structures

PbSO4 tutorial: solving an inorganic structure, using a dual optimization on the X-ray and neutron powder patterns.