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## -*- config -*-
###########################################################################
## This configuration file is for Demeter version 0.9.21.
##
## Demeter is copyright (c) 2007-2016 Bruce Ravel
## http://bruceravel.github.io/home
##
## Ifeffit is copyright (c) 1992-2016 Matt Newville
## https://github.com/newville/ifeffit
##
## The latest version of Demeter can always be found at
## http://bruceravel.github.io/demeter/
##
## -------------------------------------------------------------------
## All rights reserved. This program is free software; you can
## redistribute it and/or modify it provided that the above notice
## of copyright, these terms of use, and the disclaimer of
## warranty below appear in the source code and documentation, and
## that none of the names of Argonne National Laboratory, The
## University of Chicago, University of Washington, or the authors
## appear in advertising or endorsement of works derived from this
## software without specific prior written permission from all
## parties.
##
## THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
## EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES
## OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND
## NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT
## HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY,
## WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING
## FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR
## OTHER DEALINGS IN THIS SOFTWARE.
## -------------------------------------------------------------------
###########################################################################
## This file contains the linear combination fitting configuration group for Demeter
######################################################################
section=lcf
section_description
These variables determine details of Demeter's linear combination
fitting system.
variable=nstan
type=positive integer
minint=2
maxint=100
default=12
restart=1
description
The number of rows that will be displayed in the list of standards
on the LCF tool.
variable=inclusive
type=boolean
onvalue=1
offvalue=0
default=true
description
When true, the default will be to perform the fit with all weights
forced to be between 0 and 1.
variable=unity
type=boolean
onvalue=1
offvalue=0
default=true
description
When true, the default will be to perform the fit with all weights
forced to sum to 1. This means that N-1 weights will be varied for
a fit with N components. When false, N weights will be varied.
variable=difference
type=boolean
onvalue=1
offvalue=0
default=false
description
When true, the default will be to plot the residual when plotting the
results of an LCF fit.
variable=components
type=boolean
onvalue=1
offvalue=0
default=false
description
When true, the default will be to plot components when plotting the
results of an LCF fit.
variable=indicators
type=boolean
onvalue=1
offvalue=0
default=true
description
When true, the default will be to plot fit boundary indicators when
plotting the results of an LCF fit.
variable=max_standards
type=positive integer
minint=2
maxint=10
default=4
restart=1
description
The initialization default for the maximum number of standards to
use in a combinatorial fit.
variable=output
type=list
options=excel csv
default=excel
description
The output format of the report on the reuslts of a combinatorial
or sequence fit. The default is an Excel spreadsheet. The other
option is an text file of comma-spearated values.
variable=plot_during
type=boolean
onvalue=1
offvalue=0
default=false
description
When true, a plot will be made at every step during a combinatorial
or sequence fit.
variable=emin
type=real
default=-20
restart=1
units=eV (relative to e0)
description
The default lower bound of a fit in energy.
variable=emax
type=real
default=30
restart=1
units=eV (relative to e0)
description
The default lower bound of a fit in energy.
variable=kmin
type=real
default=3
restart=1
units=inverse Angstroms
description
The default lower bound of a fit in k.
variable=kmax
type=real
default=12
restart=1
units=inverse Angstroms
description
The default lower bound of a fit in k.
|
