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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 bkg configuration group for Demeter
######################################################################
section=warnings
section_description
Demeter can do some sanity checks on the evaluations of the math
expressions defining the path parameters for each path and other
parameters of the fit. Some warnings will be issued before the fit
starts, others will be flagged upon completion of the fit. The
parameters in this section define how these various sanity checks
work.
variable=reff_margin
type=real
default=1.1
description
Artemis will flag a warning if the Reff of a path is much larger
than the Rmax of the data set. The default value states that Reff
can be 10% larger than Rmax before a warning is issued. Setting
this to a number smaller than 1 is probably a bad idea. Setting it
to a number much larger than 1 has the effect of turning off this
sanity check. A number equal to or smaller than 0 will be reset to
1.
variable=s02_max
type=real
default=0
description
This is the maximum sane value for S02. If S02 for a path evaluates
to larger than this number, a warning will be issued. If it is
zero, then no check will be made on the maximum size of this
parameter.
variable=s02_neg
type=boolean
onvalue=1
default=true
description
If this variable is true and S02 evaluates to a negative number, a
warning will be issued.
variable=e0_max
type=real
default=10
units=eV
description
This is the maximum sane value for the absolute value of e0. If the
absolute value of e0 for a path evaluates to larger than this
number, a warning will be issued. If it is zero, then no check
will be made on the maximum size of this parameter.
variable=dr_max
type=real
default=0.5
units=Angstroms
description
This is the maximum sane value for the absolute value of delta_R.
If the absolute value of delta_R for a path evaluates to larger than
this number, a warning will be issued. If it is zero, then no
check will be made on the maximum size of this parameter.
variable=ss2_max
type=real
default=0.05
units=Angstrom^2
description
This is the maximum sane value for sigma^2. If sigma^2 for a path
evaluates to larger than this number, a warning will be issued. If
it is zero, then no check will be made on the maximum size of this
parameter.
variable=ss2_neg
type=boolean
onvalue=1
default=true
description
If this variable is true and sigma^2 evaluates to a negative number,
a warning will be issued.
variable=3rd_max
type=real
default=0
units=Angstrom^3
description
This is the maximum sane value for the absolute value of the third
cumulant. If the absolute value of the third cumulant for a path
evaluates to larger than this number, a warning will be issued. If
it is zero, then no check will be made on the maximum size of this
parameter.
variable=4th_max
type=real
default=0
units=Angstrom^4
description
This is the maximum sane value for the absolute value of the fourth
cumulant. If the absolute value of the fourth cumulant for a path
evaluates to larger than this number, a warning will be issued. If
it is zero, then no check will be made on the maximum size of this
parameter.
variable=ei_max
type=real
default=0
units=eV
description
This is the maximum sane value for the absolute value of the
imaginary energy correction (Ei). If the absolute value of the
imaginary energy correction for a path evaluates to larger than this
number, a warning will be issued. If it is zero, then no check
will be made on the maximum size of this parameter.
variable=dphase_max
type=real
default=0
description
This is the maximum sane value for the absolute value of the dphase
parameter. If the absolute value of dphase for a path evaluates to
larger than this number, a warning will be issued. If it is zero,
then no check will be made on the maximum size of this parameter.
|
