Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: I-NoLLS: a program for interactive non-linear least-squares fitting
of the parameters of physical models. | ||

Authors: M.M. Law, J.M. Hutson | ||

Program title: I-NoLLS | ||

Catalogue identifier: ADFN_v1_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 102(1997)252 | ||

Programming language: Fortran. | ||

Computer: IBM RS/6000. | ||

Operating system: Unix. | ||

Peripherals: disc. | ||

Keywords: General purpose, Fit, Molecular physics, Interactive, Non-linear least-squares, Molecular potential Energy surface, Optimization, Model fitting. | ||

Classification: 4.9. | ||

Nature of problem:I-NoLLS permits interactive least-squares fitting of the parameters of analytical models to physical properties or other data. | ||

Solution method:A variety of algorithms adapted to non-linear least-squares optimization are used, including: Gauss-Newton [1], Levenberg-Marquardt [2,3] and Singular Value Analysis based [4] algorithms. The interactive nature of the code permits rapid and flexible user control over the progress of the fit. | ||

Restrictions:none | ||

Unusual features:The user must supply a subroutine that calculates theoretical values of the quantities to be fitted and their first partial derivatives with respect to the adjustable parameters. The Application Visualisation System (AVS) [5] is required to provide the user interface. | ||

Running time:problem-dependent | ||

References: | ||

[1] | P.R. Bevington, Data Reduction and Error Analysis for the Physical Sciences (McGraw-Hill, London, 1969). | |

[2] | K. Levenberg, Quart. Appl. Math. 2(1994)164. | |

[3] | D. Marquardt, SIAM J. Appl. Math. 11(1963)431. | |

[4] | C.L. Lawson and R.J. Hanson, Solving Least Squares Problems (Prentice-Hall, New Jersey, 1974). | |

[5] | Application Visualisation System computer code, release 5.0 (distributed by Advanced Visual Systems Inc., USA, 1993). |

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