Configuring Automatic Rietveld Refinement Calculations

Using the "Define Parameter Sequence for Automatic Rietveld Refinement" dialog you can select which parameters shall be refined in which order (cycle) during the automatic Rietveld refinement procedure. You can define parameters for a maximum of 10 subsequent refinement cycles.

The dialog can be opened by pressing the "Configure..." button at the top of the "Rietveld Parameter Turn-On" dialog. In the top row of the dialog window, the dialog elements for the control of the current parameter sequence are placed:

New: By pressing this button, the parameter sets for the 10 refinement cycles are erased, so that you can start from scratch to create a new parameter sequence. You will be asked if you would really like to do so after pressing the New button.

In the Preset combo box, you can access all parameter sequence sets that you have already created. Simply click on the combo box and select the name of the parameter set you would like to open.
The "Standard" parameter set is always present in this combo box. This set contains the default/factory automatic refinement procedure; it cannot be deleted.

By pressing the Save button you can store the current parameter sequence set using a user-defined name, so that you can recall this setting later on in the "Preset" combo boxes both of the "Define Parameter Sequence..." as well as the Rietveld Parameter Turn-On" dialog. After pressing the button, you will be asked to enter a reasonable name for the parameter set. Once you have pressed "OK", the new parameter sequence preset will be added to the "Preset" combo box.

If you press the Default button, the current parameter sequence set will be selected as the new default parameter sequence for automatic Rietveld refinements. The current parameter sequence must have been saved in advance for this purpose; otherwise a corresponding hint/message will be displayed.

Pressing the Delete button removes the current set from the "Preset" list. Hence, if you would like to remove a parameter set, you have to select it from the "Preset" combo box first, and then press the "Delete" button.
Please note: The parameter set called "Standard" contains the factory parameter set; it cannot be deleted.

In the 10 boxes (parameter lists) (labeled "#1", "#2" etc.) below, you can select which parameters shall be varied separately for each refinement cycle. Match! runs the Rietveld refinements in the order as they are indicated at the top of the boxes, i.e. it starts with "Refinement #1", then runs "Refinement #2" etc. In each refinement cycle, all parameters that are present in the corresponding list (box) will be varied.

For every refinement cycle parameter box, a set of associated dialog elements is available:

The "->" (arrow right) button at the top right of each parameter box copies the parameters of the corresponding box into the next box. This may be useful if you would like to add more and more parameters in each subsequent cycle, which is a common strategy in Rietveld refinement.

In order to Add a new parameter to a parameter box, simply select it from the combo box at the bottom of the corresponding parameter list. It will instantly be added to the list.

By pressing the button at the bottom right of each parameter box you can delete the marked parameters from the corresponding parameter box. If no parameter is currently marked, all parameters will be removed from the box.

Once you have finished editing the Rietveld refinement parameter sets, please press the Close button to return to the "Rietveld Parameter Turn-On" dialog.