Mercurial > repos > muon-spectroscopy-computational-project > larch_artemis

comparison common.py @ 0:2752b2dd7ad6 draft

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planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_artemis commit 5be486890442dedfb327289d597e1c8110240735
author muon-spectroscopy-computational-project
date Tue, 14 Nov 2023 15:34:23 +0000
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children 84c8e04bc1a1
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-1:000000000000 0:2752b2dd7ad6
1 from typing import Iterable
2
3 from larch.io import extract_athenagroup, read_athena
4 from larch.io.athena_project import AthenaGroup
5 from larch.symboltable import Group
6 from larch.xafs import autobk, pre_edge, xftf
7
8
9 def get_group(athena_group: AthenaGroup, key: str = None) -> Group:
10 if key is None:
11 group_keys = list(athena_group._athena_groups.keys())
12 key = group_keys[0]
13 return extract_athenagroup(athena_group._athena_groups[key])
14
15
16 def read_group(dat_file: str, key: str = None, xftf_params: dict = None):
17 athena_group = read_athena(dat_file)
18 group = get_group(athena_group, key)
19 bkg_parameters = group.athena_params.bkg
20 print(group.athena_params.fft)
21 print(group.athena_params.fft.__dict__)
22 pre_edge(
23 group,
24 e0=bkg_parameters.e0,
25 pre1=bkg_parameters.pre1,
26 pre2=bkg_parameters.pre2,
27 norm1=bkg_parameters.nor1,
28 norm2=bkg_parameters.nor2,
29 nnorm=bkg_parameters.nnorm,
30 make_flat=bkg_parameters.flatten,
31 )
32 autobk(group)
33 if xftf_params is None:
34 xftf(group)
35 else:
36 print(xftf_params)
37 xftf(group, **xftf_params)
38 xftf_details = Group()
39 setattr(xftf_details, "call_args", xftf_params)
40 group.xftf_details = xftf_details
41 return group
42
43
44 def read_groups(dat_files: "list[str]", key: str = None) -> Iterable[Group]:
45 for dat_file in dat_files:
46 yield read_group(dat_file=dat_file, key=key)