- FUNCTIONS
PDL::Fit::Gaussian - routines for fitting gaussians
This module contains some custom gaussian fitting routines. These were developed in collaboration with Alison Offer, they do a reasonably robust job and are quite useful.
Gaussian fitting is something I do a lot of, so I figured it was worth putting in my special code.
Gaussian / ˈ ɡ aʊ s i ə n / is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at Carnegie Mellon University as Gaussian 70. It has been continuously updated since then. The name originates from Pople's use of Gaussian orbitals to speed up molecular electronic structure calculations as opposed to using Slater-type. Version Download2435 Stock∞ Total Files1 Size1.60 MB Create DateJuly 12, 2017 Last UpdatedOctober 21, 2018 Download Add to favourite FileActionparker 16 multi piece installation guide en us fr ca 20181020 1Download.
Note it is not clear to me that this code is fully debugged. The reason I say that is because I tried using the internal linear eqn solving C routines called elsewhere and they were giving erroneous results. So steal from this code with caution! However it does give good fits to reasonable looking gaussians and tests show correct parameters.
fitgauss1d
Fit 1D Gassian to data ndarray
Installation Instructions Gm
Fits a 1D Gaussian robustly free parameters are the centre, peak height, FWHM. The background is NOT fit, because I find this is generally unreliable, rather a median is determined in the 'outer' 10% of pixels (i.e. those at the start/end of the data ndarray). The initial estimate of the FWHM is the length of the ndarray/3, so it might fail if the ndarray is too long. (This is non-robust anyway). Most data does just fine and this is a good default gaussian fitter.
SEE ALSO: fitgauss1dr() for fitting radial gaussians
fitgauss1dr
Installation Of Officers Script
Fit 1D Gassian to radial data ndarray
Support for new features in Gaussian 16, as well as relevant updates to existing job setup options. Create and/or initiate identical calculations for a series of molecules in a single step. Create new Gaussian input files which use the molecule specification and other data from a checkpoint file. Support for a wide range of Link 0 commands. UNIX Binary Gaussian 16 Installation instructions. Check that you have the correct versions of the OS, and libraries for your machine, as listed in the file platformrev.pdf on the CD (where rev represents the revision of the program; replace with the revision you actually use). The latest version of this: file is always available on our. Install GAUSS 21 in Silent Mode (Silent Install) To install GAUSS in Silent Mode, you should be able to use the /quiet or /qn options with msiexec to perform a silent install. MSI packages export public properties, which you can set with the PROPERTY=value syntax on the end of the msiexec parameters.
Fits a 1D radial Gaussian robustly free parameters are the peak height, FWHM. Centre is assumed to be X=0 (i.e. start of ndarray). The background is NOT fit, because I find this is generally unreliable, rather a median is determined in the 'outer' 10% of pixels (i.e. those at the end of the data ndarray). The initial estimate of the FWHM is the length of the ndarray/3, so it might fail if the ndarray is too long. (This is non-robust anyway). Most data does just fine and this is a good default gaussian fitter.
SEE ALSO: fitgauss1d() to fit centre as well.
May not converge for weird data, still pretty good!
Gaussian 16 Installation Instructions Download
This file copyright (C) 1999, Karl Glazebrook (kgb@aaoepp.aao.gov.au), Gaussian fitting code by Alison Offer (aro@aaocbn.aao.gov.au). All rights reserved. There is no warranty. You are allowed to redistribute this software / documentation under certain conditions. For details, see the file COPYING in the PDL distribution. If this file is separated from the PDL distribution, the copyright notice should be included in the file.