ISICSoo: A class for the calculation of ionization cross sections from ECPSSR and PWBA theory

Abstract

ISICS, originally a C language program for calculating K-, L- and M-shell ionization and X-ray production cross sections from ECPSSR and PWBA theory, has been reengineered into a C++ language class, named ISICSoo. The new software design enables the use of ISICS functionality in other software systems. The code, originally developed for Microsoft Windows operating systems, has been ported to Linux and Mac OS platforms to facilitate its use in a wider scientific environment. The reengineered software also includes some fixes to the original implementation, which ensure more robust computational results and a review of some physics parameters used in the computation. The paper describes the software design and the modifications to the implementation with respect to the previous version; it also documents the test process and provides some indications about the software performance. Program summary Program title: ISICSoo Catalogue identifier: AEKN_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEKN_v1_0.html Program obtainable from: CPC Program Library, Queenʼs University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 26 420 No. of bytes in distributed program, including test data, etc.: 459 548 Distribution format: tar.gz Programming language: C++ Computer: 80486 or higher-level PC or Mac Operating system: Any OS with gcc compiler version 4.1 (or newer); tested on Scientific Linux 5 (gcc 4.1.2), Mac OS X 10.6.5 (gcc 4.2.1) and Windows XP (MS Visual C++ 2010 Express) Classification: 16.7 Nature of problem: Ionization and X-ray production cross section calculations for ion–atom collisions. Solution method: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits. Additional comments: This program is a portable version of the program ADDS_v4_0. Reasons for the new version: Capability of using ISICS physics functionality in other software systems; porting the software to other platforms than Microsoft Windows; improved computational robustness and performance. Summary of revisions: Reengineering into a C++ class; several internal modifications to improve correctness and robustness; updated binding energies tabulations; performance improvements. Running time: The running time depends on the selected atomic shell and the number of polynomials used in the Gaussian quadrature integration. The examples provided only take seconds to run.