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Guide to Scientific Computing in C++
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Guide to Scientific Computing in C++
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Undergraduate Topics in Computer
Science
Undergraduate Topics in Computer Science (UTiCS) delivers high-quality instructional content for un-
dergraduates studying in all areas of computing and information science. From core foundational and
theoretical material to final-year topics and applications, UTiCS books take a fresh, concise, and mod-
ern approach and are ideal for self-study or for a one- or two-semester course. The texts are all authored
by established experts in their fields, reviewed by an international advisory board, and contain numer-
ous examples and problems. Many include fully worked solutions.
For further volumes:
http://www.springer.com/series/7592
Joe Pitt-Francis
r
Jonathan Whiteley
Guide to Scientific
Computing in C++
Dr. Joe Pitt-Francis
Department of Computer Science
University of Oxford
Oxford, UK
Dr. Jonathan Whiteley
Department of Computer Science
University of Oxford
Oxford, UK
Series editor
Ian Mackie
Advisory board
Samson Abramsky, University of Oxford, Oxford, UK
Karin Breitman, Pontifical Catholic University of Rio de Janeiro, Rio de Janeiro, Brazil
Chris Hankin, Imperial College London, London, UK
Dexter Kozen, Cornell University, Ithaca, USA
Andrew Pitts, University of Cambridge, Cambridge, UK
Hanne Riis Nielson, Technical University of Denmark, Kongens Lyngby, Denmark
Steven Skiena, Stony Brook University, Stony Brook, USA
Iain Stewart, University of Durham, Durham, UK
ISSN 1863-7310 Undergraduate Topics in Computer Science
ISBN 978-1-4471-2735-2 e-ISBN 978-1-4471-2736-9
DOI 10.1007/978-1-4471-2736-9
Springer London Dordrecht Heidelberg New York
British Library Cataloguing in Publication Data
A catalogue record for this book is available from the British Library
Library of Congress Control Number: 2012931858
© Springer-Verlag London Limited 2012
Apart from any fair dealing for the purposes of research or private study, or criticism or review, as per-
mitted under the Copyright, Designs and Patents Act 1988, this publication may only be reproduced,
stored or transmitted, in any form or by any means, with the prior permission in writing of the publish-
ers, or in the case of reprographic reproduction in accordance with the terms of licenses issued by the
Copyright Licensing Agency. Enquiries concerning reproduction outside those terms should be sent to
the publishers.
The use of registered names, trademarks, etc., in this publication does not imply, even in the absence of a
specific statement, that such names are exempt from the relevant laws and regulations and therefore free
for general use.
The publisher makes no representation, express or implied, with regard to the accuracy of the information
contained in this book and cannot accept any legal responsibility or liability for any errors or omissions
that may be made.
Printed on acid-free paper
Springer is part of Springer Science+Business Media (www.springer.com)
Preface
Many books have been written on the C++ programming language, varying across
a spectrum from the very practical to the very theoretical. This book certainly lies
at the practical end of this spectrum, and has a particular focus for the practical
treatment of this language: scientific computing.
Traditionally, Fortran and M
ATLAB®
1
have been the languages of choice for
scientific computing applications. The recent development of complex mathemati-
cal models—in fields as diverse as biology, finance, and materials science, to name
but a few—has driven a need for software packages that allow computational sim-
ulations based on these models. The complexity of the underlying models, together
with the need to exchange code between coworkers, has motivated programmers to
develop object-oriented code (often written in C++) for these simulation packages.
The computational demands of these simulations may require software to be writ-
ten for parallel computing facilities, typically using the Message Passing Interface
(MPI). The need to train programmers in the skills to program applications such as
these led to the development of a graduate level course C++ for Scientific Comput-
ing, taught by the authors of this book, at the University of Oxford.
This book provides a guide to C++ programming in scientific computing. In
contrast to many other books on C++, features of the language are demonstrated
mainly using examples drawn from scientific computing. Object-orientation is first
mentioned in Chap. 1 where we briefly describe what this phrase—and other re-
lated terms such as inheritance—mean, before postponing any further discussion
of object-orientation or related topics until Chap. 6. In the intervening chapters un-
til object-orientation reappears, we present what is best described as “procedural
programming in C++”, covering variables, flow of control, input and output, point-
ers (including dynamic allocation of memory), functions and reference variables.
Armed with this grounding in C++ we then introduce classes in Chaps. 6 and 7.In
these two chapters, where the main features of object-orientation are showcased, we
initially, for the sake of clarity, abandon our principle of using examples drawn from
scientific computing. Once the topics have been presented however, we resume our
strategy of demonstrating concepts through scientific computing examples. More
advanced C++ features such as templates and exceptions are introduced in Chaps. 8
and 9. Having introduced the features of C++ required for scientific computing, the
1
MATLAB is a registered trademark of The MathWorks, Inc.
v
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