PET Calculator v3.0 Users Manual

Abstract

PETS is a computer program for the processing of a series of diffraction images. It is intended for electron diffraction and more specifically for electron diffraction tomography data (EDT), possibly combined with precession electron diffraction. In principle it could be used for x-rays or neutrons, too, but for these sources dedicated software is available with much more options and better interface. The original version of PETS was a console-based program with limited graphical capabilities. This manual describes version 2.0 with fully developed graphical interface and with a number of new options. This brief manual has – apart from the introduction – two parts. The first part describes how to quickly start with PETS through an example of a basic run. The essential options needed to understand the procedure are briefly explained when they appear in the example. The example proceeds from the format of the input file and the parameters that must be determined before PETS is started to the creation of the reflection file(s) that can be used in the software for structure determination or refinement. In the second part of the manual all the options of the program – basic or advanced – are described in detail. PETS performs the following basic procedures: peak hunting, refinement of the position of the rotation axis, peak analysis (clustering and difference space generation), indexing, integration of intensities, integration of intensities for dynamical refinement, calculation of a 3D distribution of intensities in reciprocal space, and reconstructions of sections through the reciprocal space (also known as reconstructed precession images or unwarping).CONTACT US: PETS is under constant development and it can thus suffer from occasional bugs and weird behavior. Please contact us with bug reports and feature suggestions.