From 54084bd99c3817648eedfd74b9af8ff19b417fa4 Mon Sep 17 00:00:00 2001 From: RabiyaF <47083562+RabiyaF@users.noreply.github.com> Date: Thu, 21 Nov 2024 15:55:10 +0000 Subject: [PATCH] Added synthetic Gaussian data to test mantid fitting (#1376) Co-authored-by: RichardWaiteSTFC <55979119+RichardWaiteSTFC@users.noreply.github.com> Co-authored-by: Jessica Huntley <79837359+jess-farmer@users.noreply.github.com> --- .../synthetic_data/gaussian/A0_1.txt | 8 +++ .../synthetic_data/gaussian/A0_2.txt | 8 +++ .../synthetic_data/gaussian/A0_3.txt | 8 +++ .../synthetic_data/gaussian/A0_4.txt | 8 +++ .../synthetic_data/gaussian/META.txt | 4 ++ .../data_files/low_stats_gaussian.dat | 51 +++++++++++++++++++ .../synthetic_data/gaussian/height_1.txt | 8 +++ .../synthetic_data/gaussian/height_2.txt | 8 +++ .../synthetic_data/gaussian/height_3.txt | 8 +++ .../synthetic_data/gaussian/height_4.txt | 8 +++ .../synthetic_data/gaussian/peak_centre_1.txt | 8 +++ .../synthetic_data/gaussian/peak_centre_2.txt | 8 +++ .../synthetic_data/gaussian/peak_centre_3.txt | 8 +++ .../synthetic_data/gaussian/peak_centre_4.txt | 8 +++ .../synthetic_data/gaussian/sigma_1.txt | 8 +++ .../synthetic_data/gaussian/sigma_2.txt | 8 +++ .../synthetic_data/gaussian/sigma_3.txt | 8 +++ .../synthetic_data/gaussian/sigma_4.txt | 8 +++ 18 files changed, 183 insertions(+) create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/A0_1.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/A0_2.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/A0_3.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/A0_4.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/META.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/data_files/low_stats_gaussian.dat create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/height_1.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/height_2.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/height_3.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/height_4.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/peak_centre_1.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/peak_centre_2.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/peak_centre_3.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/peak_centre_4.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/sigma_1.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/sigma_2.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/sigma_3.txt create mode 100644 examples/benchmark_problems/synthetic_data/gaussian/sigma_4.txt diff --git a/examples/benchmark_problems/synthetic_data/gaussian/A0_1.txt b/examples/benchmark_problems/synthetic_data/gaussian/A0_1.txt new file mode 100644 index 000000000..dbfd02dbb --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/A0_1.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'A0 (=1)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7, Sigma=0.2 ; name=FlatBackground, A0=1' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/A0_2.txt b/examples/benchmark_problems/synthetic_data/gaussian/A0_2.txt new file mode 100644 index 000000000..6781325b9 --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/A0_2.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'A0 (=0.5)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7, Sigma=0.2 ; name=FlatBackground, A0=0.5' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/A0_3.txt b/examples/benchmark_problems/synthetic_data/gaussian/A0_3.txt new file mode 100644 index 000000000..59c6270eb --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/A0_3.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'A0 (=-0.5)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7, Sigma=0.2 ; name=FlatBackground, A0=-0.5' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/A0_4.txt b/examples/benchmark_problems/synthetic_data/gaussian/A0_4.txt new file mode 100644 index 000000000..0bac7123c --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/A0_4.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'A0 (=-1)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7, Sigma=0.2 ; name=FlatBackground, A0=-1' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/META.txt b/examples/benchmark_problems/synthetic_data/gaussian/META.txt new file mode 100644 index 000000000..8da3fce9a --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/META.txt @@ -0,0 +1,4 @@ +Low_Stats_Gaussian + +This folder contains synthetic data created by Richard +Waite to test the performance of Mantid minimzers. \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/data_files/low_stats_gaussian.dat b/examples/benchmark_problems/synthetic_data/gaussian/data_files/low_stats_gaussian.dat new file mode 100644 index 000000000..748ddd0a3 --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/data_files/low_stats_gaussian.dat @@ -0,0 +1,51 @@ +# X Y E +5.0 2.624345493018806 1.0000000356907386 +5.1 0.3882438084061519 1.000000159954783 +5.2 0.47182923891709116 1.0000006734346176 +5.3 -0.07296615301682552 1.0000026634829304 +5.4 1.8654359855074918 1.0000098960038328 +5.5 -1.3015491108403983 1.0000345400216848 +5.6 2.74523586916358 1.000113247914371 +5.7 0.23922529576001483 1.0003487870597734 +5.8 1.3213798293210313 1.0010089158723858 +5.9 0.7554341153795181 1.0027401469644668 +6.0 2.4863305829354627 1.0069824199998996 +6.1 -1.0608653527274816 1.0166694963848 +6.2 0.7413498571772699 1.037186952503067 +6.3 0.746670666352105 1.0772080081179796 +6.4 2.621030647912811 1.148454584919043 +6.5 0.20640392778869288 1.2632787450202192 +6.6 1.7991640234240867 1.4303111594649665 +6.7 1.2752933713568833 1.6505199904689214 +6.8 3.7513939679651735 1.9158596901295848 +6.9 6.173798201560141 2.2103351047123247 +7.0 3.546025799623852 2.5121623972891265 +7.1 11.020421719327947 2.7963203521598676 +7.2 11.964263844984377 3.037396191474969 +7.300000000000001 11.935355924185853 3.2126351992710407 +7.4 13.899393046175861 3.304872067509185 +7.5 8.662546279039328 3.304872067509185 +7.6 9.926223459447707 3.21263519927104 +7.7 6.383473108269464 3.037396191474969 +7.800000000000001 7.070306622744223 2.7963203521598654 +7.9 7.643298971089845 2.5121623972891265 +8.0 3.3567792350334673 2.210335104712322 +8.1 2.910394263243334 1.9158596901295901 +8.2 1.5900239604856239 1.6505199904689214 +8.3 0.8368829518116452 1.430311159464963 +8.4 0.747902217856648 1.2632787450202205 +8.5 1.3044032169269966 1.1484545849190422 +8.6 -0.04319856234950681 1.0772080081179805 +8.7 1.318889677680389 1.037186952503067 +8.8 2.721087108380009 1.0166694963847998 +8.9 1.7612390187538134 1.0069824199998996 +9.0 0.8131265923662252 1.0027401469644668 +9.100000000000001 0.11349434262051827 1.0010089158723858 +9.2 0.2532788028766597 1.0003487870597734 +9.3 2.692872776635313 1.000113247914371 +9.4 1.0508785909133636 1.0000345400216848 +9.5 0.3630178418248834 1.0000098960038328 +9.600000000000001 1.1909213201405555 1.0000026634829304 +9.7 3.100257897733046 1.0000006734346176 +9.8 1.12015929161122 1.000000159954783 +9.9 1.6172032031173327 1.0000000356907386 \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/height_1.txt b/examples/benchmark_problems/synthetic_data/gaussian/height_1.txt new file mode 100644 index 000000000..e69406d8b --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/height_1.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Height (=8)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=8, PeakCentre=7, Sigma=0.2 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/height_2.txt b/examples/benchmark_problems/synthetic_data/gaussian/height_2.txt new file mode 100644 index 000000000..bf7fc4b2f --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/height_2.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Height (=10)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=10, PeakCentre=7, Sigma=0.2 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/height_3.txt b/examples/benchmark_problems/synthetic_data/gaussian/height_3.txt new file mode 100644 index 000000000..44a8e2518 --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/height_3.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Height (=12)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=12, PeakCentre=7, Sigma=0.2 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/height_4.txt b/examples/benchmark_problems/synthetic_data/gaussian/height_4.txt new file mode 100644 index 000000000..ab97bac4d --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/height_4.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Height (=14)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=14, PeakCentre=7, Sigma=0.2 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_1.txt b/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_1.txt new file mode 100644 index 000000000..53bded0c4 --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_1.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Peak Centre (=6)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=6, Sigma=0.2 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_2.txt b/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_2.txt new file mode 100644 index 000000000..8313a9e98 --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_2.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Peak Centre (=6.5)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=6.5, Sigma=0.2 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_3.txt b/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_3.txt new file mode 100644 index 000000000..6733590bc --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_3.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Peak Centre (=7.5)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7.5, Sigma=0.2 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_4.txt b/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_4.txt new file mode 100644 index 000000000..69e552b36 --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/peak_centre_4.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Peak Centre (=8)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=8, Sigma=0.2 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/sigma_1.txt b/examples/benchmark_problems/synthetic_data/gaussian/sigma_1.txt new file mode 100644 index 000000000..7dc1af10d --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/sigma_1.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Sigma (=0.4)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7, Sigma=0.4 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/sigma_2.txt b/examples/benchmark_problems/synthetic_data/gaussian/sigma_2.txt new file mode 100644 index 000000000..2e0609881 --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/sigma_2.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Sigma (=0.6)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7, Sigma=0.6 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/sigma_3.txt b/examples/benchmark_problems/synthetic_data/gaussian/sigma_3.txt new file mode 100644 index 000000000..2f1001eae --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/sigma_3.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Sigma (=0.8)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7, Sigma=0.8 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file diff --git a/examples/benchmark_problems/synthetic_data/gaussian/sigma_4.txt b/examples/benchmark_problems/synthetic_data/gaussian/sigma_4.txt new file mode 100644 index 000000000..9fb2c65f9 --- /dev/null +++ b/examples/benchmark_problems/synthetic_data/gaussian/sigma_4.txt @@ -0,0 +1,8 @@ +# FitBenchmark Problem +software = 'Mantiddev' +name = 'Sigma (=1)' +description = 'This data was generated by Richard Waite for testing mantid minimizers' +input_file = 'low_stats_gaussian.dat' +function = 'name=Gaussian, Height=7, PeakCentre=7, Sigma=1 ; name=FlatBackground, A0=0' +fit_ranges = {'x': [5, 10]} +parameter_ranges = {'f0.Height':(5,15), 'f0.PeakCentre':(6,8), 'f0.Sigma':(0.1, 1.2), 'f1.A0':(-2, 2)} \ No newline at end of file