1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
|
## -*- 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 FSPath configuration group for Demeter
######################################################################
section=fspath
section_description
These variables control the behavior of Demeter's quick first shell
scattering path system.
variable=distance
type=real
default=2.0
units=Angstroms
description
The default distance between absorber and scatterer.
variable=edge
type=list
default=K
options=K L1 L2 L3
description
The default edge.
variable=min
type=real
default=1.7
description
The minimum allowable value of the interatomic distance for any
absorber/scatterer pair. An error and exit will be triggered if a
distance shorter than this value is given by the user.
variable=max_lowz
type=real
default=2.5
description
The maximum allowable value for the interatomic distance for a low Z
scatterer. For scatterers lighter than Ar, an error and exit will
be triggered if a distance larger than this value is given by the user.
variable=max_metal
type=real
default=2.9
description
The maximum allowable value for the interatomic distance for a metal
scatterer (which is defined as any element heavier than Cl). For
metal scatterers, an error and exit will be triggered if a distance
larger than this value is given by the user.
variable=coordination
type=list
default=6
options=4 6
description
The coordination number used in the Feff calculation for the FSPath
object. If set to six, an octohedral coordination environment will
be used. If set to four, a tetrahedral coordination environment
will be used.
variable=make_gds
type=boolean
onvalue=1
offvalue=0
default=true
description
When true, this tells Demeter to generate by default a set of guess
parameters for use with the FSPath object. In Artemis, this is the
default setting of the checkbox in the quick first shell dialog.
|
