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Update refinement documentation
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rayosborn committed Aug 14, 2024
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37 changes: 19 additions & 18 deletions docs/source/sample.rst
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Expand Up @@ -18,13 +18,14 @@ designated the "parent" file, from which all the other scans copy their
initial orientation before the automated refinement. This allows the
data from the remaining scans to be reduced by the automated workflow.

The only requirement is that the parent shares the same space group as
the scans that are reduced by the automated workflow. The unit cell
parameters and orientation matrix are refined by a least-squares
optimization of the Bragg peak locations identified in each new scan.
If there is a significant change in the space group at a structural
phase transition, it may be necessary to define a different scan file as
the parent for scans performed above or below the transition.
The only requirement is that all the scans use the same experimental
configuration as the parent and that the same sample space group can be
used to orient all the scans. The unit cell parameters and orientation
matrix are refined by a least-squares optimization of the Bragg peak
locations identified in each new scan. If there is a significant change
in the space group at a structural phase transition, it may be necessary
to define different scan files as the parent for scans performed above
or below the transition, respectively.

In this section, we will describe the structure of the NeXus files as well as details of how the *NeXpy* GUI dialogs in the :ref:`Refine
Menu` can be used to prepare the files for subsequent analyis.
Expand Down Expand Up @@ -88,7 +89,7 @@ contain the results of some of the analysis.
Refine Menu
===========
The *NXRefine* plugin to *NeXpy* installs a top-level menu labelled
"Refine", which initializes parameters required for the data reduction workflow, determines
"Refine", which allows parameters required for the data reduction workflow to be initialized.

Choose Parameters
-----------------
Expand Down Expand Up @@ -125,19 +126,19 @@ The following parameters are defined.

Copy Parameters
---------------
This dialog allows parameters to be copied from a parent scan file.
This dialog allows parameters to be copied from a parent scan file. This step is normally performed automatically as part of the data reduction workflow.

Find Maximum
------------
This dialog will import a TIFF or CBF file containing measurements of a
powder calibrant and refine the detector position and coordinates, using
the *PyFAI* API. Alternatively, if the calibration parameters are
already available in a PONI file, they can be directly imported. The
resulting powder data and calbration parameters are then saved to the
configuration template previously created using the *New Configuration*
dialog.

.. figure:: /images/calibrate-powder.png
This dialog performs a scan of all the collected frames in order to generate different views of the raw data for diagnostic purposes. The dialog allows a number of frames at the beginning and end of the rotation scan to be excluded.

.. figure:: /images/find-maximum-dialog.png
:align: center
:width: 80%



.. figure:: /images/transmission-mask.png
:align: center
:width: 80%

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