Dominik Demuth
|
41d90bb15f
|
minor fixes
|
2023-09-19 11:33:52 +02:00 |
|
Dominik Demuth
|
8d994bb9b4
|
fixed preview
|
2023-09-18 17:39:31 +02:00 |
|
Dominik Demuth
|
2cbc7e8d75
|
more detailed error message in fit preparation
|
2023-09-18 16:08:42 +02:00 |
|
Dominik Demuth
|
1d22f22901
|
Parameter in preview
|
2023-09-18 15:30:06 +02:00 |
|
Dominik Demuth
|
bd1a227e4c
|
use Parameter when collecting fit values
|
2023-09-18 13:52:10 +02:00 |
|
Dominik Demuth
|
03d172bade
|
use Parameter when collecting fit values
|
2023-09-18 11:43:28 +02:00 |
|
Dominik Demuth
|
e51a02d277
|
improvement of t1 calc
|
2023-09-16 17:42:59 +02:00 |
|
Dominik Demuth
|
3af5cb0301
|
add todos
|
2023-09-16 14:16:45 +02:00 |
|
Dominik Demuth
|
22f317da8d
|
remove wonky path variable from graph export to use last directory instead; closes #121
|
2023-09-13 17:25:53 +02:00 |
|
Dominik Demuth
|
24b56cbd2a
|
calc_relaxation: create copy of x to avoid unintended overwrite
|
2023-09-13 17:16:57 +02:00 |
|
|
|
5fd52a1a44
|
Update src/nmreval/distributions/loggaussian.py
fix typo; closes #119
|
2023-09-12 07:07:36 +00:00 |
|
Dominik Demuth
|
d8e5de6b7a
|
T1+T2 calculation now always iterates over all args that can be from data
|
2023-09-11 19:50:58 +02:00 |
|
Dominik Demuth
|
869901596b
|
Merge branch 'main' into fit_constraints
# Conflicts:
# src/gui_qt/fit/fit_forms.py
# src/gui_qt/main/management.py
# src/nmreval/fit/minimizer.py
|
2023-09-11 18:18:30 +02:00 |
|
Dominik Demuth
|
e4dbaf2b91
|
work on ui
|
2023-09-11 18:09:08 +02:00 |
|
Dominik Demuth
|
dee1271fe1
|
add action to context menu to replace single set fit parameter with general fit parameter
|
2023-09-08 18:59:14 +02:00 |
|
Dominik Demuth
|
b8bab2af7b
|
fixed LG+CC spectral density calculation for omega=0; closes #118
|
2023-09-08 18:10:19 +02:00 |
|
Dominik Demuth
|
a406908a69
|
catch errors in fit preparation
|
2023-09-07 19:52:53 +02:00 |
|
Dominik Demuth
|
5e55f06723
|
add completer to general fit linedit
|
2023-09-07 19:30:10 +02:00 |
|
Dominik Demuth
|
e2e52cebde
|
fixed overwrite of weight option for deltay, resulted in invalid weights; closes #117
|
2023-09-07 17:48:49 +02:00 |
|
Dominik Demuth
|
53c58b2bbb
|
disable validators
|
2023-09-06 17:45:57 +02:00 |
|
|
|
4e865cd0c6
|
Update src/gui_qt/nmr/t1_from_tau.py
Add Log-Gaussian to T1 calculation; closes #116
|
2023-09-06 10:20:22 +00:00 |
|
Dominik Demuth
|
311157a01a
|
fix parameter setting after fitting multiple models
|
2023-09-03 20:17:07 +02:00 |
|
Dominik Demuth
|
f0ee2073ad
|
fixed wrong order for nested fit functions; swapped exchange rates in Peschier model
|
2023-08-31 19:34:13 +02:00 |
|
Dominik Demuth
|
d2e63a5ee3
|
refactor odr
|
2023-08-29 19:44:09 +02:00 |
|
Dominik Demuth
|
5a153585ee
|
write error for global fits
|
2023-08-29 19:11:56 +02:00 |
|
Dominik Demuth
|
d17d0f251e
|
work on linked models
|
2023-08-26 20:08:13 +02:00 |
|
Dominik Demuth
|
0b8f4932b2
|
seems mostly to be working
|
2023-08-25 18:46:36 +02:00 |
|
Dominik Demuth
|
5d43ccb05d
|
fit with global parameter
|
2023-08-24 16:19:09 +02:00 |
|
Dominik Demuth
|
88a32ea7fd
|
multiple single fits working
|
2023-08-15 18:44:08 +02:00 |
|
Dominik Demuth
|
7febe55929
|
order of fits correspond order in graph, fit result window has correct order, see #109
|
2023-08-07 18:42:10 +02:00 |
|
Dominik Demuth
|
783fe505ba
|
better check for valid class and argument names in fit function creation
|
2023-08-06 16:41:22 +02:00 |
|
Dominik Demuth
|
2fed4bb0bf
|
fit creation dialog uses option name for kwargs
|
2023-08-05 17:53:24 +02:00 |
|
Dominik Demuth
|
ec8fafcc9c
|
correct type for linenumbers in codeeditor
|
2023-08-05 15:31:17 +02:00 |
|
Dominik Demuth
|
7762758958
|
save original expression
|
2023-08-04 17:58:48 +02:00 |
|
Dominik Demuth
|
e612c607e2
|
Merge remote-tracking branch 'origin/master'
|
2023-08-01 19:59:16 +02:00 |
|
Dominik Demuth
|
b27d9b55ff
|
subclass every PlotWidget because logtickvalues
|
2023-08-01 19:47:55 +02:00 |
|
Dominik Demuth
|
3475650899
|
signal b/w change in graph was not connected
|
2023-08-01 18:06:33 +02:00 |
|
Dominik Demuth
|
0eca306ebe
|
assert that log scale is finite
|
2023-08-01 18:00:23 +02:00 |
|
|
|
d7eaff5f0b
|
functioning apply button for tau calculation, part of #109
|
2023-08-01 06:54:35 +00:00 |
|
Dominik Demuth
|
a5216b1eed
|
constrain legend rect to be fully inside viewbox; simplest solution to fix #113
|
2023-07-31 20:17:31 +02:00 |
|
|
|
cf1565f7d3
|
use symbol for length 1 data in shift/scale; fixes #112
|
2023-07-31 11:48:57 +00:00 |
|
Dominik Demuth
|
c601e77cec
|
fit with expression works with single fit
|
2023-07-30 19:34:59 +02:00 |
|
Dominik Demuth
|
63f4f82228
|
remove spurious print
|
2023-07-30 18:10:14 +02:00 |
|
Dominik Demuth
|
bae7ee2db6
|
list of active sets uses actual order instead order they were displayed; closes #111
|
2023-07-30 16:18:18 +02:00 |
|
Dominik Demuth
|
dde7b7006d
|
overwrite logTickValues of AaxisItem to avoid to many minor ticks; maybe closes #110
|
2023-07-29 21:25:22 +02:00 |
|
Dominik Demuth
|
141e9f810a
|
convert removes agr controls
|
2023-07-29 21:22:12 +02:00 |
|
Dominik Demuth
|
b6136bc8ce
|
subclass QTableWidget for change multiple checkstates
|
2023-07-29 21:22:12 +02:00 |
|
Dominik Demuth
|
7762e299e4
|
manually setting graph limits when log-scaling to reduce memory usages;
|
2023-07-29 21:22:10 +02:00 |
|
Dominik Demuth
|
ca130eaa14
|
eval parameter
|
2023-07-27 18:58:22 +02:00 |
|
Dominik Demuth
|
2b2c6e932d
|
set lower bound of FC and BDS KWW to 0.1
|
2023-07-25 17:31:42 +02:00 |
|
Dominik Demuth
|
402994e09b
|
remove parameter limit; closes #106
|
2023-07-25 17:23:25 +02:00 |
|
Dominik Demuth
|
7a50028202
|
add namespace to parameter
|
2023-07-24 20:12:55 +02:00 |
|
Dominik Demuth
|
becc1a15a9
|
move shift/scale to container; closes #102
|
2023-07-24 17:38:55 +02:00 |
|
|
|
13e6112c99
|
overwrite error in interpolation; avoid mismatch in length
part of #103
|
2023-07-24 11:08:42 +00:00 |
|
Dominik Demuth
|
1ff462c4b1
|
remove duplicate call of t1 calculate and t1 interpolation
|
2023-07-21 19:53:08 +02:00 |
|
|
|
0cf5d7eef9
|
remove log(y) weight option from fit
close #101
|
2023-07-20 07:27:33 +00:00 |
|
Dominik Demuth
|
609f135855
|
correcter preview for text files with mixed delimiters
|
2023-07-19 19:09:42 +02:00 |
|
Dominik Demuth
|
5db6a9f2c5
|
add HN model with independent slopes
|
2023-07-19 18:36:13 +02:00 |
|
Dominik Demuth
|
3149a3f958
|
setRegion of RegionItem with option to account for log mode
|
2023-07-17 19:19:38 +02:00 |
|
Dominik Demuth
|
3321d85203
|
set integration limits via keyboard; closes #50
|
2023-07-13 19:51:19 +02:00 |
|
Dominik Demuth
|
76cd4acfb0
|
add flag for partial fits; closes #83
|
2023-07-12 20:48:28 +02:00 |
|
Dominik Demuth
|
33afc2ca94
|
active graph is unchanged after pick position is applied; closes #89
|
2023-07-12 19:05:17 +02:00 |
|
Dominik Demuth
|
ac039c1b6d
|
higher zValues for borders of RegionItem to move overlapping RegionItems
|
2023-07-12 18:31:29 +02:00 |
|
Dominik Demuth
|
ef21d7c7f2
|
use time for interpolation pf empty dsc reference to avoid infs
|
2023-07-11 20:31:21 +02:00 |
|
Dominik Demuth
|
3ed7368bb0
|
fix even savgol window length manuallz
|
2023-07-11 18:06:17 +02:00 |
|
Dominik Demuth
|
fbf4246c7e
|
bugfix eval expression; closes #83
|
2023-07-09 19:45:26 +02:00 |
|
Dominik Demuth
|
91afe8224f
|
numerical values of data as tooltip; closes #90
|
2023-07-08 19:55:20 +02:00 |
|
Dominik Demuth
|
ead9751541
|
tg dialog clean-up
|
2023-07-06 20:05:10 +02:00 |
|
Dominik Demuth
|
1d9b641f0a
|
closing Tg dialog is no longer export
|
2023-07-05 20:06:56 +02:00 |
|
Dominik Demuth
|
46ca50845b
|
Merge branch 'dsc'
# Conflicts:
# src/gui_qt/_py/basewindow.py
# src/gui_qt/_py/tnmh_dialog.py
# src/gui_qt/dsc/glass_dialog.py
# src/gui_qt/main/mainwindow.py
# src/gui_qt/main/management.py
# src/gui_qt/math/binning.py
# src/nmreval/data/dsc.py
# src/nmreval/dsc/hodge.py
# src/resources/_ui/basewindow.ui
# src/resources/_ui/tnmh_dialog.ui
|
2023-07-05 20:02:52 +02:00 |
|
Dominik Demuth
|
a310a78fb9
|
added tnmh; some bugfixes
|
2023-07-05 19:51:06 +02:00 |
|
Dominik Demuth
|
9756bf958b
|
close #86;
|
2023-07-05 18:11:58 +02:00 |
|
Dominik Demuth
|
8de4a0cbd3
|
interim save
|
2023-07-05 17:35:31 +02:00 |
|
Dominik Demuth
|
bc946e1027
|
interim save
|
2023-07-03 18:21:55 +02:00 |
|
Dominik Demuth
|
1d9bf600ba
|
add hodge fit
|
2023-06-27 18:23:41 +02:00 |
|
Dominik Demuth
|
4a04502012
|
correct URL for issues
|
2023-06-27 17:26:44 +02:00 |
|
Dominik Demuth
|
6bcf42d6a8
|
check even window length in tg calc; part of #91
|
2023-06-26 20:34:52 +02:00 |
|
Dominik Demuth
|
8a96e0472d
|
stuff
|
2023-06-26 19:57:23 +02:00 |
|
|
|
567fcfe37e
|
„src/nmreval/models/stimecho.py“ ändern
|
2023-06-26 17:22:52 +00:00 |
|
Dominik Demuth
|
058551cc72
|
closes #86
|
2023-06-22 17:42:07 +02:00 |
|
Dominik Demuth
|
3ee95a1990
|
correct description in binning dialog
|
2023-06-20 19:22:00 +02:00 |
|
Dominik Demuth
|
1a2f178f58
|
undo move of .desktop file
|
2023-06-20 19:21:37 +02:00 |
|
|
|
a26595695c
|
Binning and Tg (#85)
add binning; determine Tg of DSC;
closes #60; part of #61
Co-authored-by: Dominik Demuth <dominik.demuth@physik.tu-darmstadt.de>
Reviewed-on: #85
|
2023-06-20 17:13:13 +00:00 |
|
Dominik Demuth
|
c9ea32629d
|
Tg export finalized
|
2023-06-20 19:09:31 +02:00 |
|
Dominik Demuth
|
032ffb72b1
|
Merge branch 'main' into dsc
# Conflicts:
# src/gui_qt/main/mainwindow.py
|
2023-06-20 18:07:52 +02:00 |
|
Dominik Demuth
|
354d5cbc99
|
generalize binning
|
2023-06-19 20:03:21 +02:00 |
|
Dominik Demuth
|
22f8bc80ed
|
concat mask also; closes #84
|
2023-06-19 18:15:25 +02:00 |
|
Dominik Demuth
|
84d588cf80
|
work on export
|
2023-06-19 17:50:36 +02:00 |
|
Dominik Demuth
|
5b146433f3
|
binning
|
2023-06-16 20:25:24 +02:00 |
|
Dominik Demuth
|
1a225b2cd2
|
multiselection and check in graph and bdsdialog; part of #82
|
2023-06-15 20:16:42 +02:00 |
|
Dominik Demuth
|
89c640e591
|
bugfix: remove value display item from graph before deletion
|
2023-06-15 20:00:52 +02:00 |
|
Dominik Demuth
|
1703b8d514
|
add binning
|
2023-06-15 19:57:13 +02:00 |
|
Dominik Demuth
|
7732544f69
|
start tg saving
|
2023-06-15 17:24:35 +02:00 |
|
Dominik Demuth
|
988d2ccbda
|
minor cleanup
|
2023-06-13 20:28:37 +02:00 |
|
Dominik Demuth
|
4268bdc5ae
|
#81 make t1 data real and catch more errors;
|
2023-06-13 19:08:24 +02:00 |
|
Dominik Demuth
|
775b5e7e8a
|
correct tab behavior after value change (part of #79)
|
2023-06-13 18:31:39 +02:00 |
|
Dominik Demuth
|
30e148de14
|
Merge branch '79'
|
2023-06-12 20:40:28 +02:00 |
|
Dominik Demuth
|
2499aac7a1
|
check for value changes while tabbing in edit mode, avoid signal; closes #79
|
2023-06-12 20:40:00 +02:00 |
|
Dominik Demuth
|
f934104587
|
closes #80; evaluate expression an Datensätzen mit gehiddenen Values
|
2023-06-12 18:07:51 +02:00 |
|
Dominik Demuth
|
6e976e1404
|
closes #78 interpolieren, auswahl von sets
|
2023-06-12 17:27:43 +02:00 |
|
Dominik Demuth
|
92c29bec2a
|
split tg calculation from tnmh model
|
2023-06-12 17:20:58 +02:00 |
|
Dominik Demuth
|
9f6d4e0d0c
|
split ficitive cp and tnmh
|
2023-06-05 19:57:42 +02:00 |
|
Dominik Demuth
|
90bd33a680
|
check also for individual files in config directory; closes #76
|
2023-06-04 19:39:12 +02:00 |
|
Dominik Demuth
|
26fea8f69f
|
remove temporary elements from graphs before deletion
|
2023-06-04 15:57:17 +02:00 |
|
Dominik Demuth
|
25f7ff5616
|
ui adjustments
|
2023-06-03 20:27:56 +02:00 |
|
Dominik Demuth
|
bec789318d
|
initialize plot at start
|
2023-06-03 17:04:14 +02:00 |
|
Dominik Demuth
|
edc6af2762
|
fictive cp and tnmh model
|
2023-06-01 20:09:11 +02:00 |
|
Dominik Demuth
|
eb1e657dab
|
more ui work
|
2023-05-31 19:35:03 +02:00 |
|
Dominik Demuth
|
79a424c4bd
|
fix mismatched indexes between data and labels in asciireader
|
2023-05-31 17:21:56 +02:00 |
|
Dominik Demuth
|
f74dd982ba
|
color to dsc curves in tg
|
2023-05-31 17:20:51 +02:00 |
|
Dominik Demuth
|
a5a9561b54
|
Merge remote-tracking branch 'origin/master'
|
2023-05-30 17:42:38 +02:00 |
|
Dominik Demuth
|
c8287c2dbf
|
fix missing return of comments in asciireader
|
2023-05-30 17:42:12 +02:00 |
|
Dominik Demuth
|
a8a7e75501
|
plot DSC data and baselines
|
2023-05-30 17:36:44 +02:00 |
|
Dominik Demuth
|
30750cc4ed
|
more ui
|
2023-05-26 18:22:13 +02:00 |
|
Dominik Demuth
|
af14793286
|
more ui
|
2023-05-26 17:28:06 +02:00 |
|
Dominik Demuth
|
2906c17472
|
more ui
|
2023-05-24 19:34:06 +02:00 |
|
|
|
5590b5cd16
|
SelectionWidget has no function show_as_local_parameter; fixes #75
|
2023-05-24 09:00:31 +00:00 |
|
Dominik Demuth
|
09e415babf
|
begin work on gui
|
2023-05-23 19:23:13 +02:00 |
|
|
|
4e2938b2a2
|
proper handling of sets without label,; closes #73
|
2023-05-23 06:40:08 +00:00 |
|
Dominik Demuth
|
685b9d2316
|
HN + Excess wing
|
2023-05-22 18:50:03 +02:00 |
|
Dominik Demuth
|
b91fbf7621
|
tg evaluation in dsc
|
2023-05-22 18:49:49 +02:00 |
|
Dominik Demuth
|
8d55430246
|
binning added to points
|
2023-05-22 18:49:27 +02:00 |
|
Dominik Demuth
|
8d06240205
|
Merge branch 'fit'
|
2023-05-19 18:14:29 +02:00 |
|
Dominik Demuth
|
65034d4518
|
sub function show numbering; closes #70
|
2023-05-19 18:13:57 +02:00 |
|
Dominik Demuth
|
2adf15104f
|
attempt to only show real/imag part of complex fit functions; closes #72
|
2023-05-19 17:35:32 +02:00 |
|
Dominik Demuth
|
cd9c85c12b
|
add FID as fallback option for dtype in nmrreader
|
2023-05-19 16:56:01 +02:00 |
|
Dominik Demuth
|
84d136dd4c
|
.nmr files recognize all data types; closes #71
|
2023-05-19 16:53:54 +02:00 |
|
Dominik Demuth
|
f60e125487
|
display parameter name with number ind window
|
2023-05-19 16:41:24 +02:00 |
|
Dominik Demuth
|
1e9a390ae2
|
attempt to distinguish general and set-specifi parameter
|
2023-05-19 16:17:49 +02:00 |
|
Dominik Demuth
|
8673e5acdb
|
catch error in f-test
|
2023-05-19 16:00:04 +02:00 |
|
Dominik Demuth
|
66a0e40a23
|
display correct start parameter
|
2023-05-19 15:48:32 +02:00 |
|
Dominik Demuth
|
a1ab6335c5
|
remove remnants of fitresult redesign; closes #68
|
2023-05-19 13:25:56 +02:00 |
|
Dominik Demuth
|
09a2b61160
|
read text files as BDS and DSC
|
2023-05-19 13:02:58 +02:00 |
|
Dominik Demuth
|
681b49a22f
|
Merge branch 'read_fc'
|
2023-05-19 11:37:42 +02:00 |
|
Dominik Demuth
|
3dcd44c3ee
|
restore optionality to figure saving
|
2023-05-19 11:37:24 +02:00 |
|
Dominik Demuth
|
6e9dd4d45f
|
use gnuplot as lightweight plotter
|
2023-05-19 11:33:02 +02:00 |
|
Dominik Demuth
|
67d60949b5
|
plot fit and residual together with bigger fit
|
2023-05-18 20:43:45 +02:00 |
|
Dominik Demuth
|
fcaf43b3eb
|
fixed problem with setting color from context menu
|
2023-05-18 18:51:02 +02:00 |
|
Dominik Demuth
|
49101565a3
|
fixed problem with setting color from context menu
|
2023-05-17 19:41:44 +02:00 |
|
|
|
255d7c7862
|
Update 'src/nmreval/io/dsc.py'
remove matplotlib import
|
2023-05-17 15:39:36 +00:00 |
|
Dominik Demuth
|
12dacb73b3
|
add QMessageBox to display existing backup files
|
2023-05-16 20:05:55 +02:00 |
|
Dominik Demuth
|
b127cc15e2
|
dsc: only use low temperature to baseline correct calibration without enthalpy
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2023-05-16 19:22:50 +02:00 |
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Dominik Demuth
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bc215ce32b
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some stuff done
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2023-05-16 17:45:39 +02:00 |
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Dominik Demuth
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996b0b2ae2
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tnm function with numpy arrays
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2023-05-14 20:05:10 +02:00 |
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Dominik Demuth
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753cd06dd1
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pick position remembers selected destination graph; closes #62
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2023-05-14 18:16:23 +02:00 |
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Dominik Demuth
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45d319834b
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fitresult window is reused and remembers fitplot range/log; closes #65
add color to sub-functions in fit result window
Fitresult window shows one set at a time, more space for plot; closes #66
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2023-05-14 15:24:25 +02:00 |
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Dominik Demuth
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11ed3c16eb
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add tnmh stuff
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2023-05-13 19:23:15 +02:00 |
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Dominik Demuth
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edf858da29
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hacky solution to have correct tuda colors in agr file; closes #63
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2023-05-11 20:12:32 +02:00 |
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Dominik Demuth
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e10b85b904
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more correct lines preview in asciireader
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2023-05-11 18:28:03 +02:00 |
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Dominik Demuth
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267554b252
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check for empty line moved to avoid error
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2023-05-11 18:00:29 +02:00 |
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