-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathmb-param.txt
64 lines (62 loc) · 2.67 KB
/
mb-param.txt
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
#==============================================================================
# Example of a MB parameter file for fit-mb.py
#==============================================================================
# This is a comment.
# Lines starting with '#' are ignored by the script.
#
# The MB (raw) data file should contain 'velocity' (1st column) and
# 'intensity' (2nd column). Further columns and lines starting with '#'
# are ignored. Recognized delimiters are ',' or ' ' (whitespace(s)).
# WissEl files '.ws5' are also accepted.
# For WissEl '.ws5' files, 'FP' (folding pint), v0 (channel in which
# the velocity is zero) and vmax (maximum velocity) must also be specified.
#
# The terms 'MB-data = ', FP = ', 'v0 = ', and 'vmax = ' must not
# be changed since they are recognized by the script.
#
MB-data = example_data.dat
FP = 256.621
v0 = 125.282
vmax = -4.2622
#
# The start parameters for the fit must be entered in the following order:
#
# label_1 δ_1 ΔEQ_1 fwhm_1 ratio_1
# label_2 δ_2 ΔEQ_2 fwhm_2 ratio_2
# label_3 δ_3 ΔEQ_3 fwhm_3 ratio_3
# ...
#
# label = unique atom / compound name
# δ = isomeric shift in mm/s
# ΔEQ = quadrupole splitting in mm/s; should be positive
# fwhm = full width at half maximum; line width for broadening
# ratio = ratio of the MB active compound / nucleus
#
# At least one species with label, δ, ΔEQ must be defined.
# The labeling must be unique (e.g. 'Fe1', 'Fe2', ...). Identical labels
# (e.g. 'Fe1', 'Fe1', ...) lead to errors. Labels should be without
# spaces (e.g. 'LFe1' or 'LFe_1' instead of 'LFe 1').
#
# 'fwhm' and 'ratio' are optional. If there is no value for 'fwhm',
# but there is a value for 'ratio', 'ratio' is considered to be 'fwhm',
# because the third parameter in the line is assumed to be 'fwhm'.
#
# If 'fwhm' is not specified it is set to 0.1. If 'fwhm' is not specified
# then 'ratio' cannot be specified (see above remark).
#
# If 'ratio' is not specified it is set to 0.1.
# Defining a ratio different from 1 or 100% can be useful if there is
# a main component and an impurity which is also MB active
# or a mixture of two or more compounds with MB active nuclei.
# However, setting a 'ratio' as start parameter is just for orientation,
# since the fit starts with a fixed value.
#
#----------------------------------------
# label | δ | ΔEQ | fwhm | ratio
#----------------------------------------
#L1Fe 0.24 1.51 0.33 0.40
#L2Fe 0.25 3.12 0.39 0.35
#L3Fe -0.03 1.24 0.44 0.12
#L4Fe -0.06 0.61 0.37 0.13
L1Fe 0.264 2.321 0.434 0.492
L2Fe 0.279 1.551 0.427 0.508