From d8a77c500421c69723aba34e595a72553075e688 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Tue, 16 Jul 2019 09:19:23 +0100 Subject: [PATCH 01/27] First attempt --- example_scripts/example_runScripts.py | 4 ++-- fitbenchmarking/fitbenchmark_one_problem.py | 2 +- fitbenchmarking/fitting/misc.py | 2 +- fitbenchmarking/fitting/plotting/plots.py | 3 ++- fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py | 2 +- fitbenchmarking/parsing/parse.py | 3 ++- fitbenchmarking/results_output.py | 2 +- 7 files changed, 10 insertions(+), 8 deletions(-) diff --git a/example_scripts/example_runScripts.py b/example_scripts/example_runScripts.py index c7c43f726..53df0874e 100644 --- a/example_scripts/example_runScripts.py +++ b/example_scripts/example_runScripts.py @@ -94,8 +94,8 @@ # Do this, in this example file, by selecting sub-folders in benchmark_probs_dir # "Muon_data" works for mantid minimizers # problem_sets = ["Neutron_data", "NIST/average_difficulty"] -problem_sets = ["CUTEst", "Muon_data", "Neutron_data", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] -# problem_sets = ["Muon_data"] +# problem_sets = ["CUTEst", "Muon_data", "Neutron_data", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] +problem_sets = ["NIST/low_difficulty"] for sub_dir in problem_sets: # generate group label/name used for problem set label = sub_dir.replace('/', '_') diff --git a/fitbenchmarking/fitbenchmark_one_problem.py b/fitbenchmarking/fitbenchmark_one_problem.py index 641fd2772..f4fad15cc 100644 --- a/fitbenchmarking/fitbenchmark_one_problem.py +++ b/fitbenchmarking/fitbenchmark_one_problem.py @@ -27,7 +27,7 @@ import sys import numpy as np -import mantid.simpleapi as msapi +# import mantid.simpleapi as msapi from fitting import prerequisites as prereq from fitting import misc diff --git a/fitbenchmarking/fitting/misc.py b/fitbenchmarking/fitting/misc.py index 39e33a9c0..69d8fd758 100644 --- a/fitbenchmarking/fitting/misc.py +++ b/fitbenchmarking/fitting/misc.py @@ -23,7 +23,7 @@ # Code Documentation is available at: from __future__ import (absolute_import, division, print_function) import numpy as np -import mantid +# import mantid from utils import fitbm_result diff --git a/fitbenchmarking/fitting/plotting/plots.py b/fitbenchmarking/fitting/plotting/plots.py index 6894a5843..af2d2bd85 100644 --- a/fitbenchmarking/fitting/plotting/plots.py +++ b/fitbenchmarking/fitting/plotting/plots.py @@ -26,7 +26,6 @@ from __future__ import (absolute_import, division, print_function) import os -import mantid.simpleapi as msapi from fitting.plotting.plot_helper import * from utils import create_dirs @@ -217,6 +216,8 @@ def get_mantid_starting_guess_data(wks_created, function, problem): fitting software inside mantid """ + import mantid.simpleapi as msapi + fit_result = msapi.Fit(function, wks_created, Output='ws_fitting_test', Minimizer='Levenberg-Marquardt', CostFunction='Least squares', diff --git a/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py b/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py index 0f3c171f2..be39c1f31 100644 --- a/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py +++ b/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py @@ -26,7 +26,7 @@ import numpy as np -from fitting.mantid.externals import gen_func_obj, set_ties +# from fitting.mantid.externals import gen_func_obj, set_ties from utils.logging_setup import logger diff --git a/fitbenchmarking/parsing/parse.py b/fitbenchmarking/parsing/parse.py index d54d36c39..6e30b0909 100644 --- a/fitbenchmarking/parsing/parse.py +++ b/fitbenchmarking/parsing/parse.py @@ -26,7 +26,6 @@ import os -from parsing import parse_nist_data, parse_fitbenchmark_data from utils.logging_setup import logger @@ -44,8 +43,10 @@ def parse_problem_file(prob_file): "{2}".format(prob_type,os.path.basename(prob_file),prob_file[prob_file.find('fitbenchmarking'):])) if prob_type == "NIST": + from parsing import parse_nist_data problem = parse_nist_data.FittingProblem(prob_file) elif prob_type == "FitBenchmark": + from parsing import parse_fitbenchmark_data problem = parse_fitbenchmark_data.FittingProblem(prob_file) check_problem_attributes(problem) diff --git a/fitbenchmarking/results_output.py b/fitbenchmarking/results_output.py index 079432020..f0a3b69cc 100644 --- a/fitbenchmarking/results_output.py +++ b/fitbenchmarking/results_output.py @@ -25,7 +25,7 @@ from __future__ import (absolute_import, division, print_function) import logging -import mantid.simpleapi as msapi +# import mantid.simpleapi as msapi import utils.misc from utils.logging_setup import logger From 61b4b23e4422faaba3492962b727227847107c53 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Tue, 16 Jul 2019 10:01:49 +0100 Subject: [PATCH 02/27] Second commit --- example_scripts/example_runScripts.py | 2 +- fitbenchmarking/parsing/parse_fitbenchmark_data.py | 2 ++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/example_scripts/example_runScripts.py b/example_scripts/example_runScripts.py index 53df0874e..edb61238e 100644 --- a/example_scripts/example_runScripts.py +++ b/example_scripts/example_runScripts.py @@ -95,7 +95,7 @@ # "Muon_data" works for mantid minimizers # problem_sets = ["Neutron_data", "NIST/average_difficulty"] # problem_sets = ["CUTEst", "Muon_data", "Neutron_data", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] -problem_sets = ["NIST/low_difficulty"] +problem_sets = ["Neutron_data"] for sub_dir in problem_sets: # generate group label/name used for problem set label = sub_dir.replace('/', '_') diff --git a/fitbenchmarking/parsing/parse_fitbenchmark_data.py b/fitbenchmarking/parsing/parse_fitbenchmark_data.py index 0436ede23..0479072fa 100644 --- a/fitbenchmarking/parsing/parse_fitbenchmark_data.py +++ b/fitbenchmarking/parsing/parse_fitbenchmark_data.py @@ -48,6 +48,8 @@ def __init__(self, fname): entries = self.get_fitbenchmark_data_problem_entries(self.contents) data_file = self.get_data_file(self.fname, entries['input_file']) + print(data_file) + wks_imported = msapi.Load(Filename=data_file) self._data_x = wks_imported.readX(0) From a98efc6f5fa05940db2c1b711f1895c653485f34 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Wed, 17 Jul 2019 15:34:48 +0100 Subject: [PATCH 03/27] Add txt data files for Muon and Neutron data --- .../Muon_data/Muon_67068_coadd_67108_long.txt | 2 +- .../Muon_data/Muon_EMU_73673.txt | 2 +- .../Muon_data/Muon_HIFI_113856.txt | 2 +- .../Muon_data/Muon_HIFI_116891.txt | 2 +- .../Muon_data/data_files/EMU_116891_long.txt | 988 + .../data_files/EMU_67068_coadd_67108.txt | 2960 ++ .../data_files/HIFIgrouped_113856.txt | 995 + .../data_files/HIFIgrouped_116891.txt | 995 + .../ENGINX193749_calibration_peak19.txt | 2 +- .../ENGINX193749_calibration_peak20.txt | 2 +- .../ENGINX193749_calibration_peak23.txt | 2 +- .../ENGINX193749_calibration_peak5.txt | 2 +- .../ENGINX193749_calibration_peak6.txt | 2 +- .../ENGINX236516_vanadium_bank1_10brk.txt | 2 +- .../ENGINX236516_vanadium_bank1_20brk.txt | 2 +- .../EVS14188-90_Gaussian_peaks_1.txt | 2 +- .../EVS14188-90_Gaussian_peaks_2.txt | 2 +- benchmark_problems/Neutron_data/GEMpeak1.txt | 2 +- .../Neutron_data/WISH17701_peak1.txt | 2 +- .../Neutron_data/WISH17701_peak2.txt | 2 +- .../Neutron_data/WISH17701_peak3.txt | 2 +- .../Neutron_data/WISH17701_peak4.txt | 2 +- .../Neutron_data/WISH17701_peak5.txt | 2 +- .../Neutron_data/WISH17701_peak6.txt | 2 +- .../Neutron_data/WISH17701_peak7.txt | 2 +- .../Neutron_data/WISH17701_peak8.txt | 2 +- .../Neutron_data/WISH17701_peak9.txt | 2 +- .../ENGINX193749_calibration_spec651.txt | 10188 ++++ .../ENGINX236516_vanadium_bank1.txt | 42506 ++++++++++++++++ .../data_files/EVS14188-90_peaks.txt | 1027 + .../data_files/GEM63437_focused_bank3.txt | 2035 + .../WISH17701_calibration_panel103_tube3.txt | 514 + ...SH17701_calibration_panel103_tube3_old.txt | 514 + .../data_files/WISH1770_calibration_tube3.txt | 83 + benchmark_problems/format_data_files.py | 40 + example_scripts/example_runScripts.py | 6 +- example_scripts/example_runScripts_expert.py | 2 +- .../scipy/fitbenchmark_data_functions.py | 5 +- fitbenchmarking/fitting/scipy/func_def.py | 6 +- fitbenchmarking/fitting/scipy/main.py | 2 + .../parsing/parse_fitbenchmark_data.py | 49 +- 41 files changed, 62921 insertions(+), 40 deletions(-) create mode 100644 benchmark_problems/Muon_data/data_files/EMU_116891_long.txt create mode 100644 benchmark_problems/Muon_data/data_files/EMU_67068_coadd_67108.txt create mode 100644 benchmark_problems/Muon_data/data_files/HIFIgrouped_113856.txt create mode 100644 benchmark_problems/Muon_data/data_files/HIFIgrouped_116891.txt create mode 100644 benchmark_problems/Neutron_data/data_files/ENGINX193749_calibration_spec651.txt create mode 100644 benchmark_problems/Neutron_data/data_files/ENGINX236516_vanadium_bank1.txt create mode 100644 benchmark_problems/Neutron_data/data_files/EVS14188-90_peaks.txt create mode 100644 benchmark_problems/Neutron_data/data_files/GEM63437_focused_bank3.txt create mode 100644 benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3.txt create mode 100644 benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3_old.txt create mode 100644 benchmark_problems/Neutron_data/data_files/WISH1770_calibration_tube3.txt create mode 100644 benchmark_problems/format_data_files.py diff --git a/benchmark_problems/Muon_data/Muon_67068_coadd_67108_long.txt b/benchmark_problems/Muon_data/Muon_67068_coadd_67108_long.txt index 5a24ad5b2..00879f835 100644 --- a/benchmark_problems/Muon_data/Muon_67068_coadd_67108_long.txt +++ b/benchmark_problems/Muon_data/Muon_67068_coadd_67108_long.txt @@ -1,6 +1,6 @@ # An example of (full) detector calibration for the HIFI instrument name = 'EMU 67068 coadd 67108' -input_file = 'EMU_67068_coadd_67108.nxs' +input_file = 'EMU_67068_coadd_67108.txt' function ='name=FlatBackground,A0=0.05;name=ExpDecayOsc,A=0.2,Lambda=0.2,Frequency=0.1,Phi=0;name=ExpDecayOsc,A=0.2,Lambda=0.2,Frequency=1,Phi=0;name=ExpDecayOsc,A=0.2,Lambda=0.2,Frequency=5,Phi=0' fit_parameters = {'StartX': 0.1, 'EndX': 10} description = '' diff --git a/benchmark_problems/Muon_data/Muon_EMU_73673.txt b/benchmark_problems/Muon_data/Muon_EMU_73673.txt index 6380400ab..f4db49210 100644 --- a/benchmark_problems/Muon_data/Muon_EMU_73673.txt +++ b/benchmark_problems/Muon_data/Muon_EMU_73673.txt @@ -1,6 +1,6 @@ # An example data set for the EMU instrument name = 'EMU 73673' -input_file = 'EMU_116891_long.nxs' +input_file = 'EMU_116891_long.txt' function ='name=DynamicKuboToyabe,BinWidth=0.050000000000000003,Asym=0.2,Delta=0.2,Field=0,Nu=0;name=StretchExpMuon,A=0.2,Lambda=0.2,Beta=0.2' fit_parameters = {'StartX': 0.2, 'EndX': 16} description = '' diff --git a/benchmark_problems/Muon_data/Muon_HIFI_113856.txt b/benchmark_problems/Muon_data/Muon_HIFI_113856.txt index 410c6b0a5..38c9de3f0 100644 --- a/benchmark_problems/Muon_data/Muon_HIFI_113856.txt +++ b/benchmark_problems/Muon_data/Muon_HIFI_113856.txt @@ -1,6 +1,6 @@ # An example of (full) detector calibration for the HIFI instrument name = 'HIFI 113856' -input_file = 'HIFIgrouped_113856.nxs' +input_file = 'HIFIgrouped_113856.txt' function = 'name=FlatBackground,A0=0;name=DynamicKuboToyabe,BinWidth=0.050000000000000003,Asym=0.2,Delta=0.2,Field=0,Nu=0.1' fit_parameters = {'StartX': 0.1, 'EndX': 16} description = '' diff --git a/benchmark_problems/Muon_data/Muon_HIFI_116891.txt b/benchmark_problems/Muon_data/Muon_HIFI_116891.txt index 270d001ef..26ad6221d 100644 --- a/benchmark_problems/Muon_data/Muon_HIFI_116891.txt +++ b/benchmark_problems/Muon_data/Muon_HIFI_116891.txt @@ -1,6 +1,6 @@ # An example of (full) detector calibration for the HIFI instrument name = 'HIFI 116891' -input_file = 'HIFIgrouped_116891.nxs' +input_file = 'HIFIgrouped_116891.txt' function ='name=FlatBackground,A0=0;name=DynamicKuboToyabe,BinWidth=0.050000000000000003,Asym=0.2,Delta=0.2,Field=0,Nu=0.1' fit_parameters = {'StartX': 0.1, 'EndX': 16} description = '' diff --git a/benchmark_problems/Muon_data/data_files/EMU_116891_long.txt b/benchmark_problems/Muon_data/data_files/EMU_116891_long.txt new file mode 100644 index 000000000..09e47122c --- /dev/null +++ b/benchmark_problems/Muon_data/data_files/EMU_116891_long.txt @@ -0,0 +1,988 @@ +# X Y E + +2.200000e-01 2.553109e-01 2.732343e-03 +2.360000e-01 2.566558e-01 2.742449e-03 +2.520000e-01 2.537866e-01 2.751810e-03 +2.680000e-01 2.539069e-01 2.768105e-03 +2.840000e-01 2.536922e-01 2.777244e-03 +3.000000e-01 2.501304e-01 2.775003e-03 +3.160000e-01 2.572084e-01 2.791854e-03 +3.320000e-01 2.566488e-01 2.811184e-03 +3.480000e-01 2.527370e-01 2.808160e-03 +3.640000e-01 2.536354e-01 2.820872e-03 +3.800000e-01 2.558324e-01 2.822555e-03 +3.960000e-01 2.552622e-01 2.841409e-03 +4.120000e-01 2.578448e-01 2.856971e-03 +4.280000e-01 2.560082e-01 2.868125e-03 +4.440000e-01 2.582949e-01 2.869973e-03 +4.600000e-01 2.527493e-01 2.879552e-03 +4.760000e-01 2.527322e-01 2.896328e-03 +4.920000e-01 2.579867e-01 2.909169e-03 +5.080000e-01 2.508580e-01 2.909312e-03 +5.240000e-01 2.568536e-01 2.924417e-03 +5.400000e-01 2.533619e-01 2.938808e-03 +5.560000e-01 2.553490e-01 2.948266e-03 +5.720000e-01 2.505427e-01 2.950671e-03 +5.880000e-01 2.548762e-01 2.975596e-03 +6.040000e-01 2.531253e-01 2.982909e-03 +6.200000e-01 2.525149e-01 2.987477e-03 +6.360000e-01 2.553397e-01 3.003522e-03 +6.520000e-01 2.515396e-01 3.007357e-03 +6.680000e-01 2.450260e-01 3.015749e-03 +6.840000e-01 2.514361e-01 3.035178e-03 +7.000000e-01 2.544102e-01 3.044032e-03 +7.160000e-01 2.567071e-01 3.058486e-03 +7.319999e-01 2.554751e-01 3.057876e-03 +7.480000e-01 2.536083e-01 3.085064e-03 +7.640000e-01 2.500314e-01 3.085544e-03 +7.800000e-01 2.492423e-01 3.099769e-03 +7.960000e-01 2.519186e-01 3.113309e-03 +8.120000e-01 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1.171214e-01 +1.480000e+01 -1.489362e-01 1.042798e-01 +1.481600e+01 -2.210526e-01 1.050746e-01 +1.483200e+01 -8.235294e-02 1.088324e-01 +1.484800e+01 -3.763441e-01 1.107955e-01 +1.486400e+01 -1.546392e-01 1.027415e-01 +1.488000e+01 -2.307692e-01 1.075836e-01 +1.489600e+01 -2.043011e-01 1.058371e-01 +1.491200e+01 -1.025641e-01 1.138217e-01 +1.492800e+01 -1.951220e-01 1.125141e-01 +1.494400e+01 -2.405063e-01 1.157170e-01 +1.496000e+01 -1.063830e-01 1.037241e-01 +1.497600e+01 -5.405405e-02 1.164173e-01 +1.499200e+01 -8.333333e-02 1.024158e-01 +1.500800e+01 -3.506494e-01 1.207635e-01 +1.502400e+01 -3.239437e-01 1.247499e-01 +1.504000e+01 -3.125000e-01 1.069295e-01 +1.505600e+01 -2.285714e-01 1.226053e-01 +1.507200e+01 -8.108108e-02 1.166291e-01 +1.508800e+01 -2.564103e-01 1.168906e-01 +1.510400e+01 -3.030303e-01 1.286190e-01 +1.512000e+01 5.405405e-02 1.164173e-01 +1.513600e+01 -2.183908e-01 1.097382e-01 +1.515200e+01 -3.333333e-01 1.297498e-01 +1.516800e+01 -1.891892e-01 1.183097e-01 +1.518400e+01 -1.549296e-01 1.200940e-01 +1.520000e+01 -1.785714e-01 1.357445e-01 +1.521600e+01 -1.052632e-01 1.153416e-01 +1.523200e+01 -3.750000e-01 1.335001e-01 +1.524800e+01 -1.463415e-01 1.116078e-01 +1.526400e+01 -3.658537e-01 1.175901e-01 +1.528000e+01 -1.891892e-01 1.183097e-01 +1.529600e+01 -2.058824e-01 1.238113e-01 +1.531200e+01 -1.904762e-01 1.110706e-01 +1.532800e+01 -2.631579e-01 1.186133e-01 +1.534400e+01 -2.173913e-01 1.231977e-01 +1.536000e+01 -1.428571e-01 1.349873e-01 +1.537600e+01 -3.538462e-01 1.315708e-01 +1.539200e+01 -2.285714e-01 1.226053e-01 +1.540800e+01 -1.388889e-01 1.189824e-01 +1.542400e+01 -3.181818e-01 1.582030e-01 +1.544000e+01 -3.142857e-01 1.252868e-01 +1.545600e+01 1.538462e-02 1.240494e-01 +1.547200e+01 -1.594203e-01 1.219060e-01 +1.548800e+01 -3.043478e-01 1.541193e-01 +1.550400e+01 -9.890110e-02 1.053399e-01 +1.552000e+01 -2.923077e-01 1.292251e-01 +1.553600e+01 -4.000000e-02 1.415344e-01 +1.555200e+01 -2.121212e-01 1.258303e-01 +1.556800e+01 -2.352941e-01 1.245795e-01 +1.558400e+01 -2.093023e-01 1.558031e-01 +1.560000e+01 -2.258065e-01 1.301977e-01 +1.561600e+01 -1.746032e-01 1.278942e-01 +1.563200e+01 -3.777778e-01 1.593540e-01 +1.564800e+01 -1.818182e-01 1.251095e-01 +1.566400e+01 -2.698413e-01 1.304944e-01 +1.568000e+01 -3.650794e-01 1.341217e-01 +1.569600e+01 -1.785714e-01 1.357445e-01 +1.571200e+01 -3.125000e-01 1.309614e-01 +1.572800e+01 -3.214286e-01 1.403641e-01 +1.574400e+01 -1.290323e-01 1.280530e-01 +1.576000e+01 -3.437500e-01 1.321791e-01 +1.577600e+01 -5.111111e-01 1.674140e-01 +1.579200e+01 -2.307692e-01 1.423197e-01 +1.580800e+01 -2.452830e-01 1.414323e-01 +1.582400e+01 -2.333333e-01 1.325672e-01 +1.584000e+01 -2.000000e-01 1.520234e-01 +1.585600e+01 5.660377e-02 1.375804e-01 +1.587200e+01 -2.000000e-01 1.375103e-01 +1.588800e+01 -1.333333e-01 1.302419e-01 +1.590400e+01 3.846154e-02 1.387776e-01 +1.592000e+01 -2.222222e-01 1.394023e-01 +1.593600e+01 -8.474576e-02 1.306556e-01 +1.595200e+01 -2.558140e-01 1.574093e-01 +1.596800e+01 0.000000e+00 1.474420e-01 +1.598400e+01 -7.317073e-02 1.565913e-01 diff --git a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak19.txt b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak19.txt index 236710471..3e1a1e296 100644 --- a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak19.txt +++ b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak19.txt @@ -1,6 +1,6 @@ # An example of (full) detector calibration for the ENGIN-X instrument name = 'ENGINX 193749 calibration, spectrum 651, peak 19' -input_file = 'ENGINX193749_calibration_spec651.nxs' +input_file = 'ENGINX193749_calibration_spec651.txt' function = 'name=LinearBackground,A0=0,A1=0;name=BackToBackExponential,I=597.076,A=1,B=0.05,X0=24027.5,S=22.9096' fit_parameters = {'StartX': 23919.5789114, 'EndX': 24189.3183142} description = '' diff --git a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak20.txt b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak20.txt index c2a326fad..8b6c9db51 100644 --- a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak20.txt +++ b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak20.txt @@ -1,6 +1,6 @@ # An example of (full) detector calibration for the ENGIN-X instrument name = 'ENGINX 193749 calibration, spectrum 651, peak 20' -input_file = 'ENGINX193749_calibration_spec651.nxs' +input_file = 'ENGINX193749_calibration_spec651.txt' function = 'name=LinearBackground,A0=0,A1=0;name=BackToBackExponential,I=3527.31,A=1,B=0.05,X0=26185.9,S=29.4219' fit_parameters = {'StartX': 26047.3026604, 'EndX': 26393.719109} description = '' diff --git a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak23.txt b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak23.txt index c5e530ffc..a63e16997 100644 --- a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak23.txt +++ b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak23.txt @@ -1,6 +1,6 @@ # An example of (full) detector calibration for the ENGIN-X instrument name = 'ENGINX 193749 calibration, spectrum 651, peak 23' -input_file = 'ENGINX193749_calibration_spec651.nxs' +input_file = 'ENGINX193749_calibration_spec651.txt' function = 'name=LinearBackground,A0=0,A1=0;name=BackToBackExponential,I=26061.4,A=1,B=0.05,X0=37027.1,S=38.7105' fit_parameters = {'StartX': 36844.7449265, 'EndX': 37300.5256846} description = '' diff --git a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak5.txt b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak5.txt index 602be9b4f..ff6e57ba5 100644 --- a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak5.txt +++ b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak5.txt @@ -1,6 +1,6 @@ # An example of (full) detector calibration for the ENGIN-X instrument name = 'ENGINX 193749 calibration, spectrum 651, peak 5' -input_file = 'ENGINX193749_calibration_spec651.nxs' +input_file = 'ENGINX193749_calibration_spec651.txt' function = 'name=LinearBackground,A0=0,A1=0;name=BackToBackExponential,I=15.1595,A=1,B=0.05,X0=13072.9,S=0.854238' fit_parameters = {'StartX': 12986.356148, 'EndX': 13161.356148} description = '' diff --git a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak6.txt b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak6.txt index 37b6ff54a..b497cf0c2 100644 --- a/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak6.txt +++ b/benchmark_problems/Neutron_data/ENGINX193749_calibration_peak6.txt @@ -1,6 +1,6 @@ # An example of (full) detector calibration for the ENGIN-X instrument name = 'ENGINX 193749 calibration, spectrum 651, peak 6' -input_file = 'ENGINX193749_calibration_spec651.nxs' +input_file = 'ENGINX193749_calibration_spec651.txt' function = 'name=LinearBackground,A0=0,A1=0;name=BackToBackExponential,I=17.0679,A=1,B=0.05,X0=13642.3,S=1.25655' fit_parameters = {'StartX': 13556.2988352, 'EndX': 13731.2988352} description = '' diff --git a/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt b/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt index 86110d5b7..c31fb5bfc 100644 --- a/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt +++ b/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt @@ -1,6 +1,6 @@ # An example of fitting of a spline background on a Vanadium run from ENGIN-X name = 'ENGINX 236516 vanadium, bank 1, 10 brk' -input_file = 'ENGINX236516_vanadium_bank1.nxs' +input_file = 'ENGINX236516_vanadium_bank1.txt' function = 'name=BSpline, Order=3, NBreak=10' fit_parameters = {'StartX': 0, 'EndX': 5.4} description = '' diff --git a/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt b/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt index 319683ac1..45b1c4614 100644 --- a/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt +++ b/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt @@ -1,6 +1,6 @@ # An example of fitting of a spline background on a Vanadium run from ENGIN-X name = 'ENGINX 236516 vanadium, bank 1, 30 brk' -input_file = 'ENGINX236516_vanadium_bank1.nxs' +input_file = 'ENGINX236516_vanadium_bank1.txt' function = 'name=BSpline, Order=3, NBreak=20' fit_parameters = {'StartX': 0, 'EndX': 5.4} description = '' diff --git a/benchmark_problems/Neutron_data/EVS14188-90_Gaussian_peaks_1.txt b/benchmark_problems/Neutron_data/EVS14188-90_Gaussian_peaks_1.txt index 55acbe965..f7cf2f5b6 100644 --- a/benchmark_problems/Neutron_data/EVS14188-90_Gaussian_peaks_1.txt +++ b/benchmark_problems/Neutron_data/EVS14188-90_Gaussian_peaks_1.txt @@ -1,6 +1,6 @@ # An example of two Gaussian peaks from the instrument VESUVIO, bad initial values name = 'EVS14188-90_processed Gaussian peaks 1' -input_file = 'EVS14188-90_peaks.nxs' +input_file = 'EVS14188-90_peaks.txt' function = 'name=Gaussian, Height=0.01,PeakCentre=0.00037,Sigma=1e-05 ;name=LinearBackground,A0=0,A1=0;name=Gaussian, Height=0.0979798,PeakCentre=0.000167,Sigma=1e-05' # fit_parameters = {'StartX': 0, 'EndX': 0} description = '' diff --git a/benchmark_problems/Neutron_data/EVS14188-90_Gaussian_peaks_2.txt b/benchmark_problems/Neutron_data/EVS14188-90_Gaussian_peaks_2.txt index 1e9bb268c..ab61e1c21 100644 --- a/benchmark_problems/Neutron_data/EVS14188-90_Gaussian_peaks_2.txt +++ b/benchmark_problems/Neutron_data/EVS14188-90_Gaussian_peaks_2.txt @@ -1,6 +1,6 @@ # An example of two Gaussian peaks from the instrument VESUVIO, good initial values name = 'EVS14188-90_processed Gaussian peaks 2' -input_file = 'EVS14188-90_peaks.nxs' +input_file = 'EVS14188-90_peaks.txt' function = 'name=Gaussian, Height=0.0271028,PeakCentre=0.000371946,Sigma=1e-05;name=LinearBackground,A0=0,A1=0;name=Gaussian, Height=0.0979798,PeakCentre=0.000167,Sigma=1.7267e-05' # fit_parameters = {'StartX': 0, 'EndX': 0} description = '' diff --git a/benchmark_problems/Neutron_data/GEMpeak1.txt b/benchmark_problems/Neutron_data/GEMpeak1.txt index 03fbba6ac..2aa8e1c88 100644 --- a/benchmark_problems/Neutron_data/GEMpeak1.txt +++ b/benchmark_problems/Neutron_data/GEMpeak1.txt @@ -1,6 +1,6 @@ # Test example from the GEM instrument, fit Ikeda-Carpender peaks name = 'GEM peak 1' -input_file = 'GEM63437_focused_bank3.nxs' +input_file = 'GEM63437_focused_bank3.txt' function = 'name=FlatBackground,A0=0.0567018;name=IkedaCarpenterPV,I=297.132,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=3195.44,Gamma=1.25415,X0=8831.8,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=113.422,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=1073.44,Gamma=0.710369,X0=5406.07,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=57.6345,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=791.78,Gamma=0.578873,X0=4610.4,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=12.1933,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=572.213,Gamma=0.78892,X0=3823.17,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=13.2863,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=453.857,Gamma=1.77924,X0=3508.92,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=16.3072,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=366.159,Gamma=1.4837,X0=3122.9,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=7.41345,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=315.152,Gamma=1.96745,X0=2944.05,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=1.34762,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=200.798,Gamma=10.1902,X0=2705.33,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=7.09738,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=264.513,Gamma=1.23854,X0=2585.33,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=3.73496,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=223.369,Gamma=2.56355,X0=2418.88,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=3.55469,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=251.021,Gamma=0.0614421,X0=2332.04,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=17.5205,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=6049.07,Gamma=-0.883851,X0=2138.75,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342);name=IkedaCarpenterPV,I=10.3457,Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342,SigmaSquared=158.85,Gamma=-1.38948,X0=2137.35,ties=(Alpha0=0.734079,Alpha1=2.06725,Beta0=32.0172,Kappa=48.7342)' fit_parameters = {'StartX': 2050.8564217228977, 'EndX': 9433.6384439359281} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak1.txt b/benchmark_problems/Neutron_data/WISH17701_peak1.txt index 5a6e027b8..0fd7db6ce 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak1.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak1.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 1' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=5986,A1=0;name=Gaussian,Height=22701,PeakCentre=58.953,Sigma=1' fit_parameters = {'StartX': 43.952964774599998, 'EndX': 73.952964774600005} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak2.txt b/benchmark_problems/Neutron_data/WISH17701_peak2.txt index 03e62fc47..f1245744e 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak2.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak2.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 2' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=7263,A1=0;name=Gaussian,Height=23020,PeakCentre=106.233,Sigma=1' fit_parameters = {'StartX': 91.232729463699997, 'EndX': 121.232729464} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak3.txt b/benchmark_problems/Neutron_data/WISH17701_peak3.txt index 25a4e01a6..8c6f14f53 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak3.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak3.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 3' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=5267,A1=0;name=Gaussian,Height=25353,PeakCentre=155.512,Sigma=1' fit_parameters = {'StartX': 140.51249415300001, 'EndX': 170.51249415300001} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak4.txt b/benchmark_problems/Neutron_data/WISH17701_peak4.txt index 5d2f3caa7..c180ef9c8 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak4.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak4.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 4' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=5096,A1=0;name=Gaussian,Height=26631,PeakCentre=203.792,Sigma=1' fit_parameters = {'StartX': 188.792258842, 'EndX': 218.792258842} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak5.txt b/benchmark_problems/Neutron_data/WISH17701_peak5.txt index ace0405cc..0d68fc566 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak5.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak5.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 5' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=5268,A1=0;name=Gaussian,Height=25476,PeakCentre=252.144,Sigma=1' fit_parameters = {'StartX': 237.144047062, 'EndX': 267.14404706200003} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak6.txt b/benchmark_problems/Neutron_data/WISH17701_peak6.txt index b0b652a18..b983f625a 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak6.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak6.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 6' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=6234,A1=0;name=Gaussian,Height=27750,PeakCentre=301.352,Sigma=1' fit_parameters = {'StartX': 286.35178822, 'EndX': 316.35178822} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak7.txt b/benchmark_problems/Neutron_data/WISH17701_peak7.txt index d5624e625..06cd8263e 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak7.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak7.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 7' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=6335,A1=0;name=Gaussian,Height=27165,PeakCentre=350.704,Sigma=1' fit_parameters = {'StartX': 335.70357644000001, 'EndX': 365.70357644000001} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak8.txt b/benchmark_problems/Neutron_data/WISH17701_peak8.txt index 20b2a1e2f..7d467f747 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak8.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak8.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 8' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=3999,A1=0;name=Gaussian,Height=23531,PeakCentre=399.983,Sigma=1' fit_parameters = {'StartX': 384.98334112999999, 'EndX': 414.98334112999999} description = '' diff --git a/benchmark_problems/Neutron_data/WISH17701_peak9.txt b/benchmark_problems/Neutron_data/WISH17701_peak9.txt index 856a7a5c4..8af2e75b3 100644 --- a/benchmark_problems/Neutron_data/WISH17701_peak9.txt +++ b/benchmark_problems/Neutron_data/WISH17701_peak9.txt @@ -1,6 +1,6 @@ # An example of tube calibration for the WISH instrument name = 'WISH17701 panel 103 tube 3 calibration, peak 9' -input_file = 'WISH17701_calibration_panel103_tube3.nxs' +input_file = 'WISH17701_calibration_panel103_tube3.txt' function = 'name=LinearBackground,A0=6090,A1=0;name=Gaussian,Height=21353,PeakCentre=448.191,Sigma=1' fit_parameters = {'StartX': 433.19108228800002, 'EndX': 463.19108228800002} description = '' diff --git a/benchmark_problems/Neutron_data/data_files/ENGINX193749_calibration_spec651.txt b/benchmark_problems/Neutron_data/data_files/ENGINX193749_calibration_spec651.txt new file mode 100644 index 000000000..4030824bf --- /dev/null +++ b/benchmark_problems/Neutron_data/data_files/ENGINX193749_calibration_spec651.txt @@ -0,0 +1,10188 @@ +# X Y E + 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8.184000e+03 1.000000e+00 +4.300000e+01 8.345000e+03 1.000000e+00 +4.400000e+01 8.539000e+03 1.000000e+00 +4.500000e+01 8.560000e+03 1.000000e+00 +4.600000e+01 8.825000e+03 1.000000e+00 +4.700000e+01 8.966000e+03 1.000000e+00 +4.800000e+01 9.138000e+03 1.000000e+00 +4.900000e+01 9.306000e+03 1.000000e+00 +5.000000e+01 9.613000e+03 1.000000e+00 +5.100000e+01 1.005000e+04 1.000000e+00 +5.200000e+01 1.063100e+04 1.000000e+00 +5.300000e+01 1.087300e+04 1.000000e+00 +5.400000e+01 1.157500e+04 1.000000e+00 +5.500000e+01 1.195500e+04 1.000000e+00 +5.600000e+01 1.259400e+04 1.000000e+00 +5.700000e+01 1.271800e+04 1.000000e+00 +5.800000e+01 1.344900e+04 1.000000e+00 +5.900000e+01 1.481300e+04 1.000000e+00 +6.000000e+01 1.789400e+04 1.000000e+00 +6.100000e+01 2.386000e+04 1.000000e+00 +6.200000e+01 2.954500e+04 1.000000e+00 +6.300000e+01 2.714600e+04 1.000000e+00 +6.400000e+01 1.919000e+04 1.000000e+00 +6.500000e+01 1.366400e+04 1.000000e+00 +6.600000e+01 1.136900e+04 1.000000e+00 +6.700000e+01 1.011900e+04 1.000000e+00 +6.800000e+01 9.370000e+03 1.000000e+00 +6.900000e+01 8.924000e+03 1.000000e+00 +7.000000e+01 8.555000e+03 1.000000e+00 +7.100000e+01 8.369000e+03 1.000000e+00 +7.200000e+01 8.090000e+03 1.000000e+00 +7.300000e+01 7.983000e+03 1.000000e+00 +7.400000e+01 7.866000e+03 1.000000e+00 +7.500000e+01 8.085000e+03 1.000000e+00 +7.600000e+01 7.930000e+03 1.000000e+00 +7.700000e+01 7.816000e+03 1.000000e+00 +7.800000e+01 7.678000e+03 1.000000e+00 +7.900000e+01 7.605000e+03 1.000000e+00 +8.000000e+01 7.755000e+03 1.000000e+00 +8.100000e+01 7.638000e+03 1.000000e+00 +8.200000e+01 7.715000e+03 1.000000e+00 +8.300000e+01 7.809000e+03 1.000000e+00 +8.400000e+01 7.843000e+03 1.000000e+00 +8.500000e+01 8.092000e+03 1.000000e+00 +8.600000e+01 8.373000e+03 1.000000e+00 +8.700000e+01 8.694000e+03 1.000000e+00 +8.800000e+01 8.918000e+03 1.000000e+00 +8.900000e+01 9.321000e+03 1.000000e+00 +9.000000e+01 9.308000e+03 1.000000e+00 +9.100000e+01 9.459000e+03 1.000000e+00 +9.200000e+01 9.632000e+03 1.000000e+00 +9.300000e+01 9.759000e+03 1.000000e+00 +9.400000e+01 9.896000e+03 1.000000e+00 +9.500000e+01 1.018500e+04 1.000000e+00 +9.600000e+01 1.023000e+04 1.000000e+00 +9.700000e+01 1.013700e+04 1.000000e+00 +9.800000e+01 1.032200e+04 1.000000e+00 +9.900000e+01 1.062400e+04 1.000000e+00 +1.000000e+02 1.098700e+04 1.000000e+00 diff --git a/benchmark_problems/format_data_files.py b/benchmark_problems/format_data_files.py new file mode 100644 index 000000000..2a76722c2 --- /dev/null +++ b/benchmark_problems/format_data_files.py @@ -0,0 +1,40 @@ + +import os + +file_path = os.path.realpath(__file__) +bp_path = os.path.dirname(file_path) +muon_data_path = os.path.join(bp_path, 'Muon_data', 'data_files') +neutron_data_path = os.path.join(bp_path, 'Neutron_data', 'data_files') + +paths = [muon_data_path, neutron_data_path] + +for path in paths: + for root, dirs, files in os.walk(path): + for name in files: + if os.path.splitext(name)[1] == '.txt': + data_file_path = os.path.join(root, name) + + data_file = open(data_file_path, 'r+') + + data_string = (data_file.readlines()) + + for idx, line in enumerate(data_string[2:]): + line = line.strip() + point_text = line.split() + if point_text[2] == 'nan': + point_text[2] = '1.000000e+00' + sentence = ' '.join(point_text) + data_string[idx+2] = sentence + '\n' + elif float(point_text[2]) == 0.0: + point_text[2] = '1.000000e+00' + sentence = ' '.join(point_text) + data_string[idx+2] = sentence + '\n' + + data_file.seek(0) + data_file.writelines(data_string) + data_file.close() + + + + + diff --git a/example_scripts/example_runScripts.py b/example_scripts/example_runScripts.py index 0d4b68092..3979f9cb8 100644 --- a/example_scripts/example_runScripts.py +++ b/example_scripts/example_runScripts.py @@ -44,13 +44,13 @@ from results_output import save_results_tables as printTables # SPECIFY THE SOFTWARE/PACKAGE CONTAINING THE MINIMIZERS YOU WANT TO BENCHMARK -software = 'mantid' -# software = 'scipy' +# software = 'mantid' +software = 'scipy' software_options = {'software': software} # User defined minimizers # custom_minimizers = {"mantid": ["BFGS", "Simplex"], -# "scipy": ["lm", "trf", "dogbox"]} + # "scipy": ["lm", "trf", "dogbox"]} custom_minimizers = None diff --git a/example_scripts/example_runScripts_expert.py b/example_scripts/example_runScripts_expert.py index bc40523ff..7601d5344 100644 --- a/example_scripts/example_runScripts_expert.py +++ b/example_scripts/example_runScripts_expert.py @@ -99,7 +99,7 @@ # Do this, in this example file, by selecting sub-folders in benchmark_probs_dir # "Muon_data" works for mantid minimizers # problem_sets = ["Neutron_data", "NIST/average_difficulty"] -problem_sets = ["NIST/average_difficulty"] +problem_sets = ["Neutron_data"] for sub_dir in problem_sets: # generate group group_name/name used for problem set group_name = sub_dir.replace('/', '_') diff --git a/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py b/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py index be39c1f31..8540f474c 100644 --- a/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py +++ b/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py @@ -26,7 +26,7 @@ import numpy as np -# from fitting.mantid.externals import gen_func_obj, set_ties +from fitting.mantid.externals import gen_func_obj, set_ties from utils.logging_setup import logger @@ -50,6 +50,7 @@ def fitbenchmark_func_definitions(functions_string): fit_function = make_fitbenchmark_fit_function(name, fit_function) fit_function = set_ties(fit_function, ties) + function_defs = [[fit_function, params]] return function_defs @@ -137,6 +138,8 @@ def make_fitbenchmark_fit_function(func_name, fit_function): else: fit_function += func_obj + print(fit_function) + return fit_function diff --git a/fitbenchmarking/fitting/scipy/func_def.py b/fitbenchmarking/fitting/scipy/func_def.py index f4295586f..eb0af5539 100644 --- a/fitbenchmarking/fitting/scipy/func_def.py +++ b/fitbenchmarking/fitting/scipy/func_def.py @@ -26,12 +26,8 @@ import numpy as np import re - -from fitting.scipy.nist_data_functions import nist_func_definitions -from fitting.scipy.fitbenchmark_data_functions import fitbenchmark_func_definitions from utils.logging_setup import logger - def function_definitions(problem): """ Processing the function definitions into an appropriate format for @@ -40,9 +36,11 @@ def function_definitions(problem): problem_type = extract_problem_type(problem) if problem_type == 'NIST': + from fitting.scipy.nist_data_functions import nist_func_definitions return nist_func_definitions(problem.equation, problem.starting_values) elif problem_type == 'FitBenchmark'.upper(): + from fitting.scipy.fitbenchmark_data_functions import fitbenchmark_func_definitions return fitbenchmark_func_definitions(problem.equation) else: RuntimeError("Your problem type is not supported yet!") diff --git a/fitbenchmarking/fitting/scipy/main.py b/fitbenchmarking/fitting/scipy/main.py index 7dae76d15..625374bf9 100644 --- a/fitbenchmarking/fitting/scipy/main.py +++ b/fitbenchmarking/fitting/scipy/main.py @@ -55,6 +55,7 @@ def benchmark(problem, data, function, minimizers, cost_function): results_problem = [] for minimizer in minimizers: + init_function_def = get_init_function_def(function, problem.equation) status, fitted_y, fin_function_def, runtime = \ fit(data, function, minimizer, cost_function, init_function_def) @@ -145,6 +146,7 @@ def execute_fit(function, data, initial_params, minimizer, cost_function): @returns :: array of final variables after the fit was performed """ + print(str(function.__call__)) popt, pcov = None, None try: if cost_function == 'least squares': diff --git a/fitbenchmarking/parsing/parse_fitbenchmark_data.py b/fitbenchmarking/parsing/parse_fitbenchmark_data.py index 5faa32038..58e0d578c 100644 --- a/fitbenchmarking/parsing/parse_fitbenchmark_data.py +++ b/fitbenchmarking/parsing/parse_fitbenchmark_data.py @@ -22,7 +22,8 @@ import os from parsing import base_fitting_problem -import mantid.simpleapi as msapi +import numpy as np +# import mantid.simpleapi as msapi from utils.logging_setup import logger @@ -46,15 +47,19 @@ def __init__(self, fname): super(FittingProblem, self).read_file() entries = self.get_fitbenchmark_data_problem_entries(self.contents) - data_file = self.get_data_file(self.fname, entries['input_file']) + data_file_path = self.get_data_file(self.fname, entries['input_file']) - print(data_file) + data_points = self.get_data_points(data_file_path) - wks_imported = msapi.Load(Filename=data_file) + self._data_x = data_points[:,0] + self._data_y = data_points[:,1] + self._data_e = data_points[:,2] - self._data_x = wks_imported.readX(0) - self._data_y = wks_imported.readY(0) - self._data_e = wks_imported.readE(0) + # wks_imported = msapi.Load(Filename=data_file) + # + # self._data_x = wks_imported.readX(0) + # self._data_y = wks_imported.readY(0) + # self._data_e = wks_imported.readE(0) self._name = entries['name'] self._equation = entries['function'] @@ -84,7 +89,7 @@ def get_data_file(self, full_path_of_fitting_def_file, data_file_name): data_file = os.path.join(root, data_file_name) if data_file == None: - logger.error("Data file {0} not found".format(data_file_name)) + logger.error("Data file {} not found".format(data_file_name)) return data_file @@ -109,3 +114,31 @@ def get_fitbenchmark_data_problem_entries(self, fname): entries[lhs.strip()] = eval(rhs.strip()) return entries + + def get_data_points(self, data_file_path): + """ + Get the data points of the problem from the data file. + + @param data_file :: full path of the data file + @return :: array of data points + """ + + data_object = open(data_file_path, 'r') + data_text = data_object.readlines() + + first_row = data_text[2].strip() + dim = len(first_row.split()) + data_points = np.zeros((len(data_text)-2, dim)) + + for idx, line in enumerate(data_text[2:]): + line = line.strip() + point_text = line.split() + point = [float(val) for val in point_text] + data_points[idx, :] = point + + return data_points + + + + + From 3b71cf92d6ad0099189da333f28d864bb7542379 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Thu, 18 Jul 2019 09:58:00 +0100 Subject: [PATCH 04/27] Improve the example scripts --- example_scripts/example_runScripts.py | 2 +- example_scripts/example_runScripts_mantid.py | 125 +++++++++++++++++++ fitbenchmarking/fitting/scipy/main.py | 1 - 3 files changed, 126 insertions(+), 2 deletions(-) create mode 100644 example_scripts/example_runScripts_mantid.py diff --git a/example_scripts/example_runScripts.py b/example_scripts/example_runScripts.py index 3979f9cb8..3635027fb 100644 --- a/example_scripts/example_runScripts.py +++ b/example_scripts/example_runScripts.py @@ -95,7 +95,7 @@ # "Muon_data" works for mantid minimizers # problem_sets = ["Neutron_data", "NIST/average_difficulty"] # problem_sets = ["CUTEst", "Muon_data", "Neutron_data", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] -problem_sets = ["Neutron_data"] +problem_sets = ["CUTEst", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] for sub_dir in problem_sets: # generate group label/name used for problem set label = sub_dir.replace('/', '_') diff --git a/example_scripts/example_runScripts_mantid.py b/example_scripts/example_runScripts_mantid.py new file mode 100644 index 000000000..f8d220c2d --- /dev/null +++ b/example_scripts/example_runScripts_mantid.py @@ -0,0 +1,125 @@ +""" +Script that runs the fitbenchmarking tool with various problems and minimizers. +""" + +# Copyright © 2016 ISIS Rutherford Appleton Laboratory, NScD +# Oak Ridge National Laboratory & European Spallation Source +# +# This file is part of Mantid. +# Mantid is free software; you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation; either version 3 of the License, or +# (at your option) any later version. +# +# Mantid is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# +# File change history is stored at: . +# Code Documentation is available at: + + +from __future__ import (absolute_import, division, print_function) +import os +import sys + +# Avoid reaching the maximum recursion depth by setting recursion limit +# This is useful when running multiple data set benchmarking +# Otherwise recursion limit is reached and the interpreter throws an error +sys.setrecursionlimit(10000) + +# Insert path to where the scripts are located, relative to +# the example_scripts folder +current_path = os.path.dirname(os.path.realpath(__file__)) +fitbenchmarking_folder = os.path.abspath(os.path.join(current_path, os.pardir)) +scripts_folder = os.path.join(fitbenchmarking_folder, 'fitbenchmarking') +sys.path.insert(0, scripts_folder) + +from fitting_benchmarking import do_fitting_benchmark as fitBenchmarking +from results_output import save_results_tables as printTables + +try: + import mantid.simpleapi as msapi +except: + print('******************************************\n' + 'Mantid is not yet installed on your computer\n' + 'To install, go to the directory where setup.py is located and simply type:\n' + 'python setup.py install externals -s mantid\n' + '******************************************') + sys.exit() + +# SPECIFY THE SOFTWARE/PACKAGE CONTAINING THE MINIMIZERS YOU WANT TO BENCHMARK +software = 'mantid' +software_options = {'software': software} + +# User defined minimizers +# custom_minimizers = {"mantid": ["BFGS", "Simplex"], + # "scipy": ["lm", "trf", "dogbox"]} +custom_minimizers = None + + +# SPECIFY THE MINIMIZERS YOU WANT TO BENCHMARK, AND AS A MINIMUM FOR THE SOFTWARE YOU SPECIFIED ABOVE +if len(sys.argv) > 1: + # Read custom minimizer options from file + software_options['minimizer_options'] = current_path + sys.argv[1] +elif custom_minimizers: + # Custom minimizer options: + software_options['minimizer_options'] = custom_minimizers +else: + # Using default minimizers from + # fitbenchmarking/fitbenchmarking/minimizers_list_default.json + software_options['minimizer_options'] = None + +# Benchmark problem directories +benchmark_probs_dir = os.path.join(fitbenchmarking_folder, + 'benchmark_problems') + +""" +Modify results_dir to specify where the results of the fit should be saved +If left as None, they will be saved in a "results" folder in the working dir +If the full path is not given results_dir is created relative to the working dir +""" +results_dir = None + +# Whether to use errors in the fitting process +use_errors = True + +# Parameters of how the final tables are colored +# e.g. lower that 1.1 -> light yellow, higher than 3 -> dark red +# Change these values to suit your needs +color_scale = [(1.1, 'ranking-top-1'), + (1.33, 'ranking-top-2'), + (1.75, 'ranking-med-3'), + (3, 'ranking-low-4'), + (float('nan'), 'ranking-low-5')] + + +# ADD WHICH PROBLEM SETS TO TEST AGAINST HERE +# Do this, in this example file, by selecting sub-folders in benchmark_probs_dir +# "Muon_data" works for mantid minimizers +problem_sets = ["CUTEst", "Muon_data", "Neutron_data", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] + +for sub_dir in problem_sets: + # generate group label/name used for problem set + label = sub_dir.replace('/', '_') + + # Problem data directory + data_dir = os.path.join(benchmark_probs_dir, sub_dir) + + print('\nRunning the benchmarking on the {} problem set\n'.format(label)) + results_per_group, results_dir = fitBenchmarking(group_name=label, software_options=software_options, + data_dir=data_dir, + use_errors=use_errors, results_dir=results_dir) + + print('\nProducing output for the {} problem set\n'.format(label)) + for idx, group_results in enumerate(results_per_group): + # Display the runtime and accuracy results in a table + printTables(software_options, group_results, + group_name=label, use_errors=use_errors, + color_scale=color_scale, results_dir=results_dir) + + print('\nCompleted benchmarking for {} problem set\n'.format(sub_dir)) diff --git a/fitbenchmarking/fitting/scipy/main.py b/fitbenchmarking/fitting/scipy/main.py index 625374bf9..61e9510b2 100644 --- a/fitbenchmarking/fitting/scipy/main.py +++ b/fitbenchmarking/fitting/scipy/main.py @@ -146,7 +146,6 @@ def execute_fit(function, data, initial_params, minimizer, cost_function): @returns :: array of final variables after the fit was performed """ - print(str(function.__call__)) popt, pcov = None, None try: if cost_function == 'least squares': From 53e43e709a9a06b9e426ec9e64b201ef5febf110 Mon Sep 17 00:00:00 2001 From: Atom Anuchitanukul <52159536+AtomAnu@users.noreply.github.com> Date: Thu, 18 Jul 2019 10:18:56 +0100 Subject: [PATCH 05/27] Update results_output.py --- fitbenchmarking/results_output.py | 1 - 1 file changed, 1 deletion(-) diff --git a/fitbenchmarking/results_output.py b/fitbenchmarking/results_output.py index f0a3b69cc..be84460ca 100644 --- a/fitbenchmarking/results_output.py +++ b/fitbenchmarking/results_output.py @@ -25,7 +25,6 @@ from __future__ import (absolute_import, division, print_function) import logging -# import mantid.simpleapi as msapi import utils.misc from utils.logging_setup import logger From 441293b760693f2ec7896d67134e3b04bacd7eae Mon Sep 17 00:00:00 2001 From: Atom Anuchitanukul <52159536+AtomAnu@users.noreply.github.com> Date: Thu, 18 Jul 2019 10:19:25 +0100 Subject: [PATCH 06/27] Update parse_fitbenchmark_data.py --- fitbenchmarking/parsing/parse_fitbenchmark_data.py | 6 ------ 1 file changed, 6 deletions(-) diff --git a/fitbenchmarking/parsing/parse_fitbenchmark_data.py b/fitbenchmarking/parsing/parse_fitbenchmark_data.py index 58e0d578c..136b8f1bb 100644 --- a/fitbenchmarking/parsing/parse_fitbenchmark_data.py +++ b/fitbenchmarking/parsing/parse_fitbenchmark_data.py @@ -54,12 +54,6 @@ def __init__(self, fname): self._data_x = data_points[:,0] self._data_y = data_points[:,1] self._data_e = data_points[:,2] - - # wks_imported = msapi.Load(Filename=data_file) - # - # self._data_x = wks_imported.readX(0) - # self._data_y = wks_imported.readY(0) - # self._data_e = wks_imported.readE(0) self._name = entries['name'] self._equation = entries['function'] From 3c5423e4b8ac1b1e268831d28df1625876db52bb Mon Sep 17 00:00:00 2001 From: Atom Anuchitanukul <52159536+AtomAnu@users.noreply.github.com> Date: Thu, 18 Jul 2019 10:19:50 +0100 Subject: [PATCH 07/27] Update parse_fitbenchmark_data.py --- fitbenchmarking/parsing/parse_fitbenchmark_data.py | 1 - 1 file changed, 1 deletion(-) diff --git a/fitbenchmarking/parsing/parse_fitbenchmark_data.py b/fitbenchmarking/parsing/parse_fitbenchmark_data.py index 136b8f1bb..535ee4647 100644 --- a/fitbenchmarking/parsing/parse_fitbenchmark_data.py +++ b/fitbenchmarking/parsing/parse_fitbenchmark_data.py @@ -23,7 +23,6 @@ import os from parsing import base_fitting_problem import numpy as np -# import mantid.simpleapi as msapi from utils.logging_setup import logger From 64302272866fb43b44d15e75df411be4a928091e Mon Sep 17 00:00:00 2001 From: Atom Anuchitanukul <52159536+AtomAnu@users.noreply.github.com> Date: Thu, 18 Jul 2019 10:20:23 +0100 Subject: [PATCH 08/27] Update fitbenchmark_data_functions.py --- fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py | 2 -- 1 file changed, 2 deletions(-) diff --git a/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py b/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py index 8540f474c..80c7fe609 100644 --- a/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py +++ b/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py @@ -138,8 +138,6 @@ def make_fitbenchmark_fit_function(func_name, fit_function): else: fit_function += func_obj - print(fit_function) - return fit_function From a1c03f1293e5e7bc1fb9420ac258f50913ae96f5 Mon Sep 17 00:00:00 2001 From: Atom Anuchitanukul <52159536+AtomAnu@users.noreply.github.com> Date: Thu, 18 Jul 2019 10:20:56 +0100 Subject: [PATCH 09/27] Update misc.py --- fitbenchmarking/fitting/misc.py | 1 - 1 file changed, 1 deletion(-) diff --git a/fitbenchmarking/fitting/misc.py b/fitbenchmarking/fitting/misc.py index 69d8fd758..dad8bc892 100644 --- a/fitbenchmarking/fitting/misc.py +++ b/fitbenchmarking/fitting/misc.py @@ -23,7 +23,6 @@ # Code Documentation is available at: from __future__ import (absolute_import, division, print_function) import numpy as np -# import mantid from utils import fitbm_result From 7b504c5d1679e37bff62ca47c9529e67172b8274 Mon Sep 17 00:00:00 2001 From: Atom Anuchitanukul <52159536+AtomAnu@users.noreply.github.com> Date: Thu, 18 Jul 2019 10:21:16 +0100 Subject: [PATCH 10/27] Update fitbenchmark_one_problem.py --- fitbenchmarking/fitbenchmark_one_problem.py | 1 - 1 file changed, 1 deletion(-) diff --git a/fitbenchmarking/fitbenchmark_one_problem.py b/fitbenchmarking/fitbenchmark_one_problem.py index f4fad15cc..f29b5489c 100644 --- a/fitbenchmarking/fitbenchmark_one_problem.py +++ b/fitbenchmarking/fitbenchmark_one_problem.py @@ -27,7 +27,6 @@ import sys import numpy as np -# import mantid.simpleapi as msapi from fitting import prerequisites as prereq from fitting import misc From 7e8e028f2a4ad99288b3c84f40f53110da3101b8 Mon Sep 17 00:00:00 2001 From: Atom Anuchitanukul <52159536+AtomAnu@users.noreply.github.com> Date: Thu, 18 Jul 2019 10:21:57 +0100 Subject: [PATCH 11/27] Update example_runScripts.py --- example_scripts/example_runScripts.py | 1 - 1 file changed, 1 deletion(-) diff --git a/example_scripts/example_runScripts.py b/example_scripts/example_runScripts.py index 3635027fb..a953c8452 100644 --- a/example_scripts/example_runScripts.py +++ b/example_scripts/example_runScripts.py @@ -44,7 +44,6 @@ from results_output import save_results_tables as printTables # SPECIFY THE SOFTWARE/PACKAGE CONTAINING THE MINIMIZERS YOU WANT TO BENCHMARK -# software = 'mantid' software = 'scipy' software_options = {'software': software} From 70a7234383f85d44e70fbdc95dd53a054b510a25 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Thu, 18 Jul 2019 10:36:41 +0100 Subject: [PATCH 12/27] Update format_data_files.py --- benchmark_problems/__init__.py | 0 benchmark_problems/format_data_files_script/__init__.py | 0 .../{ => format_data_files_script}/format_data_files.py | 5 ++++- 3 files changed, 4 insertions(+), 1 deletion(-) create mode 100644 benchmark_problems/__init__.py create mode 100644 benchmark_problems/format_data_files_script/__init__.py rename benchmark_problems/{ => format_data_files_script}/format_data_files.py (93%) diff --git a/benchmark_problems/__init__.py b/benchmark_problems/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/benchmark_problems/format_data_files_script/__init__.py b/benchmark_problems/format_data_files_script/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/benchmark_problems/format_data_files.py b/benchmark_problems/format_data_files_script/format_data_files.py similarity index 93% rename from benchmark_problems/format_data_files.py rename to benchmark_problems/format_data_files_script/format_data_files.py index 2a76722c2..acd1b5266 100644 --- a/benchmark_problems/format_data_files.py +++ b/benchmark_problems/format_data_files_script/format_data_files.py @@ -1,8 +1,11 @@ - import os file_path = os.path.realpath(__file__) bp_path = os.path.dirname(file_path) +""" + +file_dir = os.path.dirname(os.path.realpath(__file__)) +bp_path = os.path.dirname(file_dir) muon_data_path = os.path.join(bp_path, 'Muon_data', 'data_files') neutron_data_path = os.path.join(bp_path, 'Neutron_data', 'data_files') From c7c6df7845ca5e92e1bc76eebc55b319a02b2bfa Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Thu, 18 Jul 2019 10:36:52 +0100 Subject: [PATCH 13/27] Update format_data_files.py --- .../format_data_files_script/format_data_files.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/benchmark_problems/format_data_files_script/format_data_files.py b/benchmark_problems/format_data_files_script/format_data_files.py index acd1b5266..2b7528db2 100644 --- a/benchmark_problems/format_data_files_script/format_data_files.py +++ b/benchmark_problems/format_data_files_script/format_data_files.py @@ -1,7 +1,8 @@ import os -file_path = os.path.realpath(__file__) -bp_path = os.path.dirname(file_path) +""" +This script formats any FitBenchmark data files (.txt) in the sub-folder 'data_files' of Muon_data and Neutron_data +In the data error column of these data files, if any of the values is 'nan' or 0, it will be changed to 1 """ file_dir = os.path.dirname(os.path.realpath(__file__)) From 75df4d815779e3088ed7d335ffd3b36c3612fe6b Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Thu, 18 Jul 2019 10:38:27 +0100 Subject: [PATCH 14/27] Update test_parse_fitbenchmark_data.py --- fitbenchmarking/parsing/tests/test_parse_fitbenchmark_data.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/fitbenchmarking/parsing/tests/test_parse_fitbenchmark_data.py b/fitbenchmarking/parsing/tests/test_parse_fitbenchmark_data.py index 201b16561..2c244b495 100644 --- a/fitbenchmarking/parsing/tests/test_parse_fitbenchmark_data.py +++ b/fitbenchmarking/parsing/tests/test_parse_fitbenchmark_data.py @@ -51,7 +51,7 @@ def expected_fitbenchmark_problem_entries(self): entries = {} entries['name'] = "ENGINX 193749 calibration, spectrum 651, peak 19" - entries['input_file'] = "ENGINX193749_calibration_spec651.nxs" + entries['input_file'] = "ENGINX193749_calibration_spec651.txt" entries['function'] = ("name=LinearBackground,A0=0,A1=0;" "name=BackToBackExponential," "I=597.076,A=1,B=0.05,X0=24027.5,S=22.9096") @@ -96,7 +96,7 @@ def test_ParseProblemFileFitbenchmark_returns_correct_problem_object(self): def test_getDataFilesDir_return_data_files_path(self): fname = self.neutron_peak_19_file() - input_file = 'ENGINX193749_calibration_spec651.nxs' + input_file = 'ENGINX193749_calibration_spec651.txt' bench_prob_dir = self.get_bench_prob_dir() prob = FittingProblem(fname) data_file = prob.get_data_file(fname, input_file) From 0f069498c9df3f887f760b281abe726afbe4214b Mon Sep 17 00:00:00 2001 From: Atom Anuchitanukul <52159536+AtomAnu@users.noreply.github.com> Date: Thu, 18 Jul 2019 10:44:36 +0100 Subject: [PATCH 15/27] Update README.md --- benchmark_problems/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/benchmark_problems/README.md b/benchmark_problems/README.md index cf1d78a74..b482f52c2 100644 --- a/benchmark_problems/README.md +++ b/benchmark_problems/README.md @@ -6,6 +6,6 @@ More specifically a folder or sub-folder of this directory contain a problem set Two problem definition file formats are supported: * The format native to FitBenchmarking (denoted FitBenchmark). For example, see the neutron_data folder. -* NIST Noninear Regression [format](https://www.itl.nist.gov/div898/strd/nls/data/LINKS/DATA/Misra1a.dat). For example, see the NIST folder. +* NIST Nonlinear Regression [format](https://www.itl.nist.gov/div898/strd/nls/data/LINKS/DATA/Misra1a.dat). For example, see the NIST folder. A data file name specified within FitBenchmark definition file is recommended to be stored in a sub-folder named `data_files` relative to the location of the definition file. From 9a3a8fb59506ff5ef61a08bf5135b1b2d652d2f4 Mon Sep 17 00:00:00 2001 From: Anders Markvardsen Date: Thu, 18 Jul 2019 12:54:44 +0100 Subject: [PATCH 16/27] add s to script to indicate folder may contain multiple scripts --- .../__init__.py | 0 .../format_data_files.py | 0 2 files changed, 0 insertions(+), 0 deletions(-) rename benchmark_problems/{format_data_files_script => format_data_files_scripts}/__init__.py (100%) rename benchmark_problems/{format_data_files_script => format_data_files_scripts}/format_data_files.py (100%) diff --git a/benchmark_problems/format_data_files_script/__init__.py b/benchmark_problems/format_data_files_scripts/__init__.py similarity index 100% rename from benchmark_problems/format_data_files_script/__init__.py rename to benchmark_problems/format_data_files_scripts/__init__.py diff --git a/benchmark_problems/format_data_files_script/format_data_files.py b/benchmark_problems/format_data_files_scripts/format_data_files.py similarity index 100% rename from benchmark_problems/format_data_files_script/format_data_files.py rename to benchmark_problems/format_data_files_scripts/format_data_files.py From 3263420bf8daf4c00b040eaa580872690ab014d8 Mon Sep 17 00:00:00 2001 From: Anders Markvardsen Date: Thu, 18 Jul 2019 13:08:06 +0100 Subject: [PATCH 17/27] add readme to new benchmark file scripts folder --- benchmark_problems/format_data_files_scripts/README.md | 5 +++++ 1 file changed, 5 insertions(+) create mode 100644 benchmark_problems/format_data_files_scripts/README.md diff --git a/benchmark_problems/format_data_files_scripts/README.md b/benchmark_problems/format_data_files_scripts/README.md new file mode 100644 index 000000000..452fcedb0 --- /dev/null +++ b/benchmark_problems/format_data_files_scripts/README.md @@ -0,0 +1,5 @@ +This folder contains scripts that have been used at various times to create more generic type data formatted files from more software specific type ones, +thereby allowing problem definition files referencing such data to be made easier available for benchmarking across minimizer libraries. +Of course, this is not aways feasible, but where it is it is recommended. +A particular simple format is column ascii format, for 2D data this is X and Y columns with an optional E column, +where the E column contains the errors of the Y values. \ No newline at end of file From ccb65bd30be3e6e68637bc1c2e127b48170254a8 Mon Sep 17 00:00:00 2001 From: Anders Markvardsen Date: Thu, 18 Jul 2019 13:14:12 +0100 Subject: [PATCH 18/27] rewording of intro to this script --- .../format_data_files_scripts/format_data_files.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/benchmark_problems/format_data_files_scripts/format_data_files.py b/benchmark_problems/format_data_files_scripts/format_data_files.py index 2b7528db2..141de7557 100644 --- a/benchmark_problems/format_data_files_scripts/format_data_files.py +++ b/benchmark_problems/format_data_files_scripts/format_data_files.py @@ -1,8 +1,11 @@ import os """ -This script formats any FitBenchmark data files (.txt) in the sub-folder 'data_files' of Muon_data and Neutron_data -In the data error column of these data files, if any of the values is 'nan' or 0, it will be changed to 1 +This script was used to re-format data files specified in FitBenchmark problem definition files in the sub-folder +'data_files' of Muon_data and Neutron_data. + +If the data error column of the data files is 'nan' or 0 they are changed to 1. The latter is in accordance with the +default fitting behaviour in Mantid. """ file_dir = os.path.dirname(os.path.realpath(__file__)) From 7ace5e78cc2a9e74d13229ac73d29020aa94f2b8 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Thu, 18 Jul 2019 14:36:55 +0100 Subject: [PATCH 19/27] Add a comment explaining the reason for not importing a function at the top level --- .../format_data_files_scripts/format_data_files.py | 5 ----- example_scripts/example_runScripts.py | 5 +++-- fitbenchmarking/fitting/scipy/func_def.py | 7 +++++++ fitbenchmarking/parsing/parse.py | 6 +++--- 4 files changed, 13 insertions(+), 10 deletions(-) diff --git a/benchmark_problems/format_data_files_scripts/format_data_files.py b/benchmark_problems/format_data_files_scripts/format_data_files.py index 141de7557..b2d570d38 100644 --- a/benchmark_problems/format_data_files_scripts/format_data_files.py +++ b/benchmark_problems/format_data_files_scripts/format_data_files.py @@ -40,8 +40,3 @@ data_file.seek(0) data_file.writelines(data_string) data_file.close() - - - - - diff --git a/example_scripts/example_runScripts.py b/example_scripts/example_runScripts.py index a953c8452..6361c4895 100644 --- a/example_scripts/example_runScripts.py +++ b/example_scripts/example_runScripts.py @@ -49,7 +49,7 @@ # User defined minimizers # custom_minimizers = {"mantid": ["BFGS", "Simplex"], - # "scipy": ["lm", "trf", "dogbox"]} +# "scipy": ["lm", "trf", "dogbox"]} custom_minimizers = None @@ -94,7 +94,8 @@ # "Muon_data" works for mantid minimizers # problem_sets = ["Neutron_data", "NIST/average_difficulty"] # problem_sets = ["CUTEst", "Muon_data", "Neutron_data", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] -problem_sets = ["CUTEst", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] +# problem_sets = ["CUTEst", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] +problem_sets = ['CUTEst'] for sub_dir in problem_sets: # generate group label/name used for problem set label = sub_dir.replace('/', '_') diff --git a/fitbenchmarking/fitting/scipy/func_def.py b/fitbenchmarking/fitting/scipy/func_def.py index eb0af5539..cfb01fb40 100644 --- a/fitbenchmarking/fitting/scipy/func_def.py +++ b/fitbenchmarking/fitting/scipy/func_def.py @@ -40,6 +40,13 @@ def function_definitions(problem): return nist_func_definitions(problem.equation, problem.starting_values) elif problem_type == 'FitBenchmark'.upper(): + """ + The following import is inserted here to allow fitbenchmarking + to run independently of mantid when solving NIST problems. + FitBenchmark problems require mantid to generate problem function objects. + As mantid is imported in fitbenchmark_data_function, the script should be + imported only in the case of solving FitBenchmark problems + """ from fitting.scipy.fitbenchmark_data_functions import fitbenchmark_func_definitions return fitbenchmark_func_definitions(problem.equation) else: diff --git a/fitbenchmarking/parsing/parse.py b/fitbenchmarking/parsing/parse.py index 6e30b0909..5cff7505c 100644 --- a/fitbenchmarking/parsing/parse.py +++ b/fitbenchmarking/parsing/parse.py @@ -27,7 +27,8 @@ import os from utils.logging_setup import logger - +from parsing import parse_nist_data +from parsing import parse_fitbenchmark_data def parse_problem_file(prob_file): """ @@ -43,10 +44,9 @@ def parse_problem_file(prob_file): "{2}".format(prob_type,os.path.basename(prob_file),prob_file[prob_file.find('fitbenchmarking'):])) if prob_type == "NIST": - from parsing import parse_nist_data + problem = parse_nist_data.FittingProblem(prob_file) elif prob_type == "FitBenchmark": - from parsing import parse_fitbenchmark_data problem = parse_fitbenchmark_data.FittingProblem(prob_file) check_problem_attributes(problem) From 3ec45961f477caa2fedf4e1e428caf452e827215 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Thu, 18 Jul 2019 16:40:33 +0100 Subject: [PATCH 20/27] Update ENGINX236516_vanadium_bank1.txt --- .../ENGINX236516_vanadium_bank1.txt | 28336 ---------------- 1 file changed, 28336 deletions(-) diff --git a/benchmark_problems/Neutron_data/data_files/ENGINX236516_vanadium_bank1.txt b/benchmark_problems/Neutron_data/data_files/ENGINX236516_vanadium_bank1.txt index 6f835adc3..d7dd3051e 100644 --- a/benchmark_problems/Neutron_data/data_files/ENGINX236516_vanadium_bank1.txt +++ b/benchmark_problems/Neutron_data/data_files/ENGINX236516_vanadium_bank1.txt @@ -14168,28339 +14168,3 @@ 5.312113e+00 0.000000e+00 1.000000e+00 5.312471e+00 0.000000e+00 1.000000e+00 5.312829e+00 0.000000e+00 1.000000e+00 -2.437799e-01 1.162073e+01 2.695856e+01 -2.441377e-01 1.134647e+01 2.685233e+01 -2.444955e-01 1.107355e+01 2.674685e+01 -2.448534e-01 1.080198e+01 2.664212e+01 -2.452112e-01 1.053174e+01 2.653815e+01 -2.455690e-01 1.026285e+01 2.643493e+01 -2.459268e-01 9.995294e+00 2.633247e+01 -2.462846e-01 9.729084e+00 2.623078e+01 -2.466424e-01 9.464215e+00 2.612985e+01 -2.470002e-01 9.200689e+00 2.602970e+01 -2.473580e-01 8.938505e+00 2.593032e+01 -2.477158e-01 8.677663e+00 2.583173e+01 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1.000000e+00 -5.299590e+00 3.293825e-01 1.000000e+00 -5.299947e+00 2.776959e-01 1.000000e+00 -5.300305e+00 -1.263001e-02 1.000000e+00 -5.300663e+00 -3.266282e-03 1.000000e+00 -5.301021e+00 5.750072e-02 1.000000e+00 -5.301379e+00 3.532225e-01 1.000000e+00 -5.301737e+00 6.839349e-01 1.000000e+00 -5.302094e+00 6.445252e-01 1.000000e+00 -5.302452e+00 3.808243e-01 1.000000e+00 -5.302810e+00 3.901595e-01 1.000000e+00 -5.303168e+00 3.994900e-01 1.000000e+00 -5.303526e+00 4.007362e-01 1.000000e+00 -5.303883e+00 8.079331e-02 1.000000e+00 -5.304241e+00 9.010949e-02 1.000000e+00 -5.304599e+00 9.942092e-02 1.000000e+00 -5.304957e+00 1.087276e-01 1.000000e+00 -5.305315e+00 1.180295e-01 1.000000e+00 -5.305672e+00 1.273267e-01 1.000000e+00 -5.306030e+00 1.366191e-01 1.000000e+00 -5.306388e+00 1.459067e-01 1.000000e+00 -5.306746e+00 1.551896e-01 1.000000e+00 -5.307104e+00 1.644678e-01 1.000000e+00 -5.307461e+00 1.737412e-01 1.000000e+00 -5.307819e+00 1.830098e-01 1.000000e+00 -5.308177e+00 1.922737e-01 1.000000e+00 -5.308535e+00 2.015328e-01 1.000000e+00 -5.308893e+00 2.788909e-01 1.000000e+00 -5.309250e+00 5.567600e-01 1.000000e+00 -5.309608e+00 5.660049e-01 1.000000e+00 -5.309966e+00 5.752450e-01 1.000000e+00 -5.310324e+00 5.844803e-01 1.000000e+00 -5.310682e+00 5.937109e-01 1.000000e+00 -5.311040e+00 5.144939e-01 1.000000e+00 -5.311397e+00 2.754347e-01 1.000000e+00 -5.311755e+00 2.846510e-01 1.000000e+00 -5.312113e+00 2.938626e-01 1.000000e+00 -5.312471e+00 3.030694e-01 1.000000e+00 -5.312829e+00 3.122715e-01 1.000000e+00 From 78f01c26e17ca9895c52d21ea81eea762d95333c Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Thu, 18 Jul 2019 17:29:07 +0100 Subject: [PATCH 21/27] Update Muon and Neutron data files --- .../Muon_data/data_files/EMU_116891_long.txt | 2 +- .../data_files/EMU_67068_coadd_67108.txt | 1974 +---------------- .../data_files/HIFIgrouped_113856.txt | 2 +- .../data_files/HIFIgrouped_116891.txt | 2 +- .../ENGINX193749_calibration_spec651.txt | 2 +- .../data_files/EVS14188-90_peaks.txt | 2 +- .../data_files/GEM63437_focused_bank3.txt | 2 +- .../WISH17701_calibration_panel103_tube3.txt | 2 +- ...SH17701_calibration_panel103_tube3_old.txt | 2 +- .../data_files/WISH1770_calibration_tube3.txt | 2 +- 10 files changed, 10 insertions(+), 1982 deletions(-) diff --git a/benchmark_problems/Muon_data/data_files/EMU_116891_long.txt b/benchmark_problems/Muon_data/data_files/EMU_116891_long.txt index 09e47122c..2fba7c454 100644 --- a/benchmark_problems/Muon_data/data_files/EMU_116891_long.txt +++ b/benchmark_problems/Muon_data/data_files/EMU_116891_long.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 2.200000e-01 2.553109e-01 2.732343e-03 2.360000e-01 2.566558e-01 2.742449e-03 diff --git a/benchmark_problems/Muon_data/data_files/EMU_67068_coadd_67108.txt b/benchmark_problems/Muon_data/data_files/EMU_67068_coadd_67108.txt index 48c1310d6..7cfe9e851 100644 --- a/benchmark_problems/Muon_data/data_files/EMU_67068_coadd_67108.txt +++ 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a/benchmark_problems/Muon_data/data_files/HIFIgrouped_113856.txt +++ b/benchmark_problems/Muon_data/data_files/HIFIgrouped_113856.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 1.080000e-01 1.576341e-02 5.320487e-03 1.240000e-01 2.458784e-02 5.323921e-03 diff --git a/benchmark_problems/Muon_data/data_files/HIFIgrouped_116891.txt b/benchmark_problems/Muon_data/data_files/HIFIgrouped_116891.txt index 79a4decd3..aa2e29e77 100644 --- a/benchmark_problems/Muon_data/data_files/HIFIgrouped_116891.txt +++ b/benchmark_problems/Muon_data/data_files/HIFIgrouped_116891.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 1.120000e-01 -1.029752e-01 3.848600e-03 1.280000e-01 -1.001108e-01 3.836991e-03 diff --git a/benchmark_problems/Neutron_data/data_files/ENGINX193749_calibration_spec651.txt b/benchmark_problems/Neutron_data/data_files/ENGINX193749_calibration_spec651.txt index 4030824bf..90e40fb2a 100644 --- a/benchmark_problems/Neutron_data/data_files/ENGINX193749_calibration_spec651.txt +++ b/benchmark_problems/Neutron_data/data_files/ENGINX193749_calibration_spec651.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 6.000594e+03 1.000000e+00 1.000000e+00 6.001781e+03 0.000000e+00 1.000000e+00 diff --git a/benchmark_problems/Neutron_data/data_files/EVS14188-90_peaks.txt b/benchmark_problems/Neutron_data/data_files/EVS14188-90_peaks.txt index 58dccefa1..32f9b2621 100644 --- a/benchmark_problems/Neutron_data/data_files/EVS14188-90_peaks.txt +++ b/benchmark_problems/Neutron_data/data_files/EVS14188-90_peaks.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 5.000000e-05 -4.381800e-02 3.038630e-02 5.050000e-05 -3.746390e-02 3.101730e-02 diff --git a/benchmark_problems/Neutron_data/data_files/GEM63437_focused_bank3.txt b/benchmark_problems/Neutron_data/data_files/GEM63437_focused_bank3.txt index 15cc115e3..01985cf14 100644 --- a/benchmark_problems/Neutron_data/data_files/GEM63437_focused_bank3.txt +++ b/benchmark_problems/Neutron_data/data_files/GEM63437_focused_bank3.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 2.072813e+03 1.274602e-01 3.284217e-03 2.075206e+03 1.190086e-01 3.171752e-03 diff --git a/benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3.txt b/benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3.txt index a372007aa..a23bcc0b9 100644 --- a/benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3.txt +++ b/benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 0.000000e+00 3.700000e+01 1.000000e+00 1.000000e+00 5.500000e+01 1.000000e+00 diff --git a/benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3_old.txt b/benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3_old.txt index cf4239e14..846e3788b 100644 --- a/benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3_old.txt +++ b/benchmark_problems/Neutron_data/data_files/WISH17701_calibration_panel103_tube3_old.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 0.000000e+00 3.800000e+01 1.000000e+00 1.000000e+00 4.500000e+01 1.000000e+00 diff --git a/benchmark_problems/Neutron_data/data_files/WISH1770_calibration_tube3.txt b/benchmark_problems/Neutron_data/data_files/WISH1770_calibration_tube3.txt index 59aaca7c6..aec0076c4 100644 --- a/benchmark_problems/Neutron_data/data_files/WISH1770_calibration_tube3.txt +++ b/benchmark_problems/Neutron_data/data_files/WISH1770_calibration_tube3.txt @@ -1,4 +1,4 @@ -# X Y E +# X Y E 2.000000e+01 7.363000e+03 1.000000e+00 2.100000e+01 7.272000e+03 1.000000e+00 From 716828acaba4ff69508d05bdff20a4c595ffac66 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Fri, 19 Jul 2019 18:44:48 +0100 Subject: [PATCH 22/27] Update example scripts and its README --- example_scripts/README.md | 4 +++ example_scripts/example_runScripts.py | 32 ++++++++++++-------- example_scripts/example_runScripts_expert.py | 6 ++++ example_scripts/example_runScripts_mantid.py | 12 +++++++- fitbenchmarking/utils/misc.py | 2 +- 5 files changed, 42 insertions(+), 14 deletions(-) diff --git a/example_scripts/README.md b/example_scripts/README.md index 54e0ba127..c71d4eaea 100644 --- a/example_scripts/README.md +++ b/example_scripts/README.md @@ -2,6 +2,10 @@ Folder that holds all the example scripts for fitBenchmarking. The user can modify these files and run a benchmarking on their machine. For more details, please read the comments in the code of each file. +Here is the list of all the example scripts and the difference between them: +1. `example_runScripts.py` is designed to be the first script to run once FitBenchmarking is properly installed. This script will benchmark Scipy minimizers against NIST-type problem definition file. User should be able to run this script without having to install any other software or packages +2. `example_runScripts_mantid.py`is designed to be run once Mantid is installed on your computer. This script will benchmark Mantid minimizers against various different type of problem definition files. +3. `example_runScripts_expert.py` is designed to be run once Mantid and SasView (future development) are installed. This script will benchmark all the minimizers from different softwares against various type of problem definition files. ### Example usage For default minimizers use (which loads minimizers_list_defaults.json): diff --git a/example_scripts/example_runScripts.py b/example_scripts/example_runScripts.py index 6361c4895..d4a1b6a85 100644 --- a/example_scripts/example_runScripts.py +++ b/example_scripts/example_runScripts.py @@ -1,5 +1,6 @@ """ -Script that runs the fitbenchmarking tool with various problems and minimizers. +This example script is designed to demonstrate the features of fitbenchmarking to benchmark +the performance of Scipy minimizers against NIST-type problem definition files. """ # Copyright © 2016 ISIS Rutherford Appleton Laboratory, NScD @@ -26,6 +27,7 @@ from __future__ import (absolute_import, division, print_function) import os import sys +import glob # Avoid reaching the maximum recursion depth by setting recursion limit @@ -97,22 +99,28 @@ # problem_sets = ["CUTEst", "NIST/average_difficulty", "NIST/high_difficulty", "NIST/low_difficulty"] problem_sets = ['CUTEst'] for sub_dir in problem_sets: - # generate group label/name used for problem set - label = sub_dir.replace('/', '_') + # generate group label/name used for problem set + label = sub_dir.replace('/', '_') - # Problem data directory - data_dir = os.path.join(benchmark_probs_dir, sub_dir) + # Problem data directory + data_dir = os.path.join(benchmark_probs_dir, sub_dir) - print('\nRunning the benchmarking on the {} problem set\n'.format(label)) - results_per_group, results_dir = fitBenchmarking(group_name=label, software_options=software_options, + test_data = glob.glob(data_dir + '/*.*') + + if test_data == []: + print('Problem set {} not found'.format(sub_dir)) + continue + + print('\nRunning the benchmarking on the {} problem set\n'.format(label)) + results_per_group, results_dir = fitBenchmarking(group_name=label, software_options=software_options, data_dir=data_dir, use_errors=use_errors, results_dir=results_dir) - print('\nProducing output for the {} problem set\n'.format(label)) - for idx, group_results in enumerate(results_per_group): - # Display the runtime and accuracy results in a table - printTables(software_options, group_results, + print('\nProducing output for the {} problem set\n'.format(label)) + for idx, group_results in enumerate(results_per_group): + # Display the runtime and accuracy results in a table + printTables(software_options, group_results, group_name=label, use_errors=use_errors, color_scale=color_scale, results_dir=results_dir) - print('\nCompleted benchmarking for {} problem set\n'.format(sub_dir)) + print('\nCompleted benchmarking for {} problem set\n'.format(sub_dir)) diff --git a/example_scripts/example_runScripts_expert.py b/example_scripts/example_runScripts_expert.py index 7601d5344..cde4553f7 100644 --- a/example_scripts/example_runScripts_expert.py +++ b/example_scripts/example_runScripts_expert.py @@ -107,6 +107,12 @@ # Problem data directory data_dir = os.path.join(benchmark_probs_dir, sub_dir) + test_data = glob.glob(data_dir + '/*.*') + + if test_data == []: + print('Problem set {} not found'.format(sub_dir)) + continue + print('\nRunning the benchmarking on the {} problem set\n'.format(group_name)) # Processes software_options dictionary into Fitbenchmarking format diff --git a/example_scripts/example_runScripts_mantid.py b/example_scripts/example_runScripts_mantid.py index f8d220c2d..ff286e75e 100644 --- a/example_scripts/example_runScripts_mantid.py +++ b/example_scripts/example_runScripts_mantid.py @@ -1,5 +1,9 @@ """ -Script that runs the fitbenchmarking tool with various problems and minimizers. +This example script is designed to demonstrate the features of fitbenchmarking to benchmark +the performance of Mantid minimizers against various different problem definition files. + +This example script can also be modified to benchmark against Scipy minimizers as well. +To do that, simply change the variable "software" from "mantid" to "scipy". """ # Copyright © 2016 ISIS Rutherford Appleton Laboratory, NScD @@ -110,6 +114,12 @@ # Problem data directory data_dir = os.path.join(benchmark_probs_dir, sub_dir) + test_data = glob.glob(data_dir + '/*.*') + + if test_data == []: + print('Problem set {} not found'.format(sub_dir)) + continue + print('\nRunning the benchmarking on the {} problem set\n'.format(label)) results_per_group, results_dir = fitBenchmarking(group_name=label, software_options=software_options, data_dir=data_dir, diff --git a/fitbenchmarking/utils/misc.py b/fitbenchmarking/utils/misc.py index cc2817147..c6d9e5e18 100644 --- a/fitbenchmarking/utils/misc.py +++ b/fitbenchmarking/utils/misc.py @@ -107,7 +107,7 @@ def save_user_input(software, minimizers, group_name, results_dir, use_errors): def get_problem_files(data_dir): """ - Gets all the problem definition files from the neutron directory. + Gets all the problem definition files from the specified problem set directory. @param dirs :: array of directories that contain the problems From b67162040e1eee60dfa9ef6a33cab5b58ed0c69c Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Mon, 22 Jul 2019 11:27:49 +0100 Subject: [PATCH 23/27] Fix the mantid function object generation All the parameters configured in the FitBenchmark function definition files will now be set when new mantid functions are generated. Fixes: #191 --- .../Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt | 2 +- .../Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt | 2 +- fitbenchmarking/fitting/mantid/externals.py | 6 ++++-- .../fitting/scipy/fitbenchmark_data_functions.py | 8 ++++---- 4 files changed, 10 insertions(+), 8 deletions(-) diff --git a/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt b/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt index c31fb5bfc..f947eb436 100644 --- a/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt +++ b/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_10brk.txt @@ -1,6 +1,6 @@ # An example of fitting of a spline background on a Vanadium run from ENGIN-X name = 'ENGINX 236516 vanadium, bank 1, 10 brk' input_file = 'ENGINX236516_vanadium_bank1.txt' -function = 'name=BSpline, Order=3, NBreak=10' +function = 'name=BSpline, Order=3, NBreak=10, StartX=0.0, EndX=5.4' fit_parameters = {'StartX': 0, 'EndX': 5.4} description = '' diff --git a/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt b/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt index 45b1c4614..25b0ed06c 100644 --- a/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt +++ b/benchmark_problems/Neutron_data/ENGINX236516_vanadium_bank1_20brk.txt @@ -1,6 +1,6 @@ # An example of fitting of a spline background on a Vanadium run from ENGIN-X name = 'ENGINX 236516 vanadium, bank 1, 30 brk' input_file = 'ENGINX236516_vanadium_bank1.txt' -function = 'name=BSpline, Order=3, NBreak=20' +function = 'name=BSpline, Order=3, NBreak=20, StartX=0.0, EndX=5.4' fit_parameters = {'StartX': 0, 'EndX': 5.4} description = '' diff --git a/fitbenchmarking/fitting/mantid/externals.py b/fitbenchmarking/fitting/mantid/externals.py index 633b85872..2d3a62628 100644 --- a/fitbenchmarking/fitting/mantid/externals.py +++ b/fitbenchmarking/fitting/mantid/externals.py @@ -29,15 +29,17 @@ from utils.logging_setup import logger -def gen_func_obj(function_name): +def gen_func_obj(function_name, params_set): """ Generates a mantid function object. @param function_name :: the name of the function to be generated + @params_set :: set of parameters per function extracted from the problem definition file @returns :: mantid function object that can be called in python """ - exec "function_object = msapi." + function_name + "()" + params_set = (params_set.split(', ties'))[0] + exec "function_object = msapi." + function_name + "("+ params_set +")" return function_object diff --git a/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py b/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py index 80c7fe609..475e15df8 100644 --- a/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py +++ b/fitbenchmarking/fitting/scipy/fitbenchmark_data_functions.py @@ -46,8 +46,8 @@ def fitbenchmark_func_definitions(functions_string): function_params = get_all_fitbenchmark_func_params(functions_string) params, ties = get_fitbenchmark_initial_params_values(function_params) fit_function = None - for name in function_names: - fit_function = make_fitbenchmark_fit_function(name, fit_function) + for name, params_set in zip(function_names, function_params): + fit_function = make_fitbenchmark_fit_function(name, fit_function, params_set) fit_function = set_ties(fit_function, ties) @@ -128,11 +128,11 @@ def get_fitbenchmark_initial_params_values(function_params): return params, ties -def make_fitbenchmark_fit_function(func_name, fit_function): +def make_fitbenchmark_fit_function(func_name, fit_function, params_set): """ Create the fitbenchmark fit function object that is used by scipy. """ - func_obj = gen_func_obj(func_name) + func_obj = gen_func_obj(func_name, params_set) if fit_function == None: fit_function = func_obj else: From d3fad7358f264cd32c73ff2ce47eee97f2a05b54 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Mon, 22 Jul 2019 15:02:51 +0100 Subject: [PATCH 24/27] Added an indicator in the final table when all fit fails --- fitbenchmarking/resproc/rst_table.py | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/fitbenchmarking/resproc/rst_table.py b/fitbenchmarking/resproc/rst_table.py index d90cce6f9..81a107fbb 100644 --- a/fitbenchmarking/resproc/rst_table.py +++ b/fitbenchmarking/resproc/rst_table.py @@ -92,7 +92,11 @@ def create_table_body(cells, items_link, rows_txt, first_col_len, cell_len, tbl_body = '' for row in range(0, cells.shape[0]): link = items_link - tbl_body += '|' + rows_txt[row].ljust(first_col_len, ' ') + '|' + all_fit_failed_status = '' + if np.isnan(cells[row, :]).all(): + all_fit_failed_status = '(all fit failed)' + tbl_body += '|' + rows_txt[row].ljust(first_col_len-len(all_fit_failed_status), ' ')\ + + all_fit_failed_status +'|' for col in range(0, cells.shape[1]): tbl_body += format_cell_value(cells[row, col], cell_len, color_scale, link) @@ -162,6 +166,8 @@ def calc_first_col_len(cell_len, rows_txt): if name_len > first_col_len: first_col_len = name_len + first_col_len += 20 + return first_col_len From dc8a6b65e0c535bb96eb546acee0da9878d3928d Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Mon, 22 Jul 2019 16:36:28 +0100 Subject: [PATCH 25/27] Update test_rst_table.py --- fitbenchmarking/resproc/tests/test_rst_table.py | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/fitbenchmarking/resproc/tests/test_rst_table.py b/fitbenchmarking/resproc/tests/test_rst_table.py index 6e9ef7d11..0d172d0ff 100644 --- a/fitbenchmarking/resproc/tests/test_rst_table.py +++ b/fitbenchmarking/resproc/tests/test_rst_table.py @@ -36,8 +36,8 @@ def PrepareTableHeader(self): linked_problem = "`Misra1a 1 `__" length_table = len(linked_problem) - tbl_header_top = ("+" + "-" * length_table + "+" + ("-" * 21 + "+") * 10) - tbl_header_text = ("|" + " " * length_table + "|" + "Minimizer1" + " " * 11 + "|" + + tbl_header_top = ("+" + "-" * (length_table+20) + "+" + ("-" * 21 + "+") * 10) + tbl_header_text = ("|" + " " * (length_table+20) + "|" + "Minimizer1" + " " * 11 + "|" + "Minimizer2" + 11 * " " + "|" + "Minimizer3" + " " * 11 + "|" + "Minimizer4" + 11 * " " + "|" + "Minimizer5" + " " * 11 + @@ -47,7 +47,7 @@ def PrepareTableHeader(self): "Minimizer8" + 11 * " " + "|" + "Minimizer9" + " " * 11 + "|" + "Trust Region" + " " * 9 + "|") - tbl_header_bottom = ("+" + "=" * length_table + "+" + ("=" * 21 + "+") * 10) + tbl_header_bottom = ("+" + "=" * (length_table+20) + "+" + ("=" * 21 + "+") * 10) return tbl_header_top, tbl_header_text, tbl_header_bottom @@ -58,11 +58,11 @@ def GenerateTableBody(self): tbl_footer = tbl_htop + '\n' tbl_body = '|`Misra1a 1 `__| :ranking-top-1:`1` | ' + \ + 'nist_lower_misra1a.html>`__'+' '*20 +'| :ranking-top-1:`1` | ' + \ ':ranking-low-4:`2` | :ranking-low-4:`3` |\n' + \ tbl_footer + '|`Misra1a 2 `__| ' + \ + 'nist/VDPages/nist_lower_misra1a.html>`__'+' '*20 + '| ' + \ ':ranking-low-5:`5` | :ranking-low-5:`10` |' + \ ' :ranking-low-5:`13` |\n' @@ -128,7 +128,7 @@ def test_createTableBody_produces_right_body(self): columns_txt, rows_txt, cells, color_scale = self.CreateTableInputData() items_link = 'FittingMinimizersComparisonDetailedWithWeights' - first_col_len = len(rows_txt[0]) + first_col_len = len(rows_txt[0])+20 tbl_header_top, tbl_header_text, tbl_header_bottom = \ self.PrepareTableHeader() tbl_footer = tbl_header_top + '\n' @@ -220,7 +220,7 @@ def test_calcFirstColLen_for_NIST_problem_Misra1a_and_Lanczos3(self): "/dump/nist/VDPages/nist_lower_misra1a.html>`__"] first_col_len = calc_first_col_len(cell_len, rows_txt) - first_col_len_expected = len(rows_txt[0]) + first_col_len_expected = len(rows_txt[0]) + 20 self.assertEqual(first_col_len_expected, first_col_len) @@ -231,7 +231,7 @@ def test_buildHeaderChunks_return_header_chucks_Misra1a_prob_results(self): "/dump/nist/VDPages/nist_lower_misra1a.html>`__", "`Misra1a 2 `__"] - first_col_len = len(rows_txt[0]) + first_col_len = len(rows_txt[0]) + 20 cell_len = 21 columns_txt = ['Minimizer1', 'Minimizer2', 'Minimizer3', 'Minimizer4', 'Minimizer5', 'Minimizer6', 'Minimizer7', 'Minimizer8', From 4bed866ee0b0493b866e5b9bfbbe47ba5d6ce609 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Mon, 22 Jul 2019 17:25:55 +0100 Subject: [PATCH 26/27] Update example_runScripts_mantid.py --- example_scripts/example_runScripts_mantid.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/example_scripts/example_runScripts_mantid.py b/example_scripts/example_runScripts_mantid.py index ff286e75e..7ab2345ca 100644 --- a/example_scripts/example_runScripts_mantid.py +++ b/example_scripts/example_runScripts_mantid.py @@ -43,9 +43,6 @@ scripts_folder = os.path.join(fitbenchmarking_folder, 'fitbenchmarking') sys.path.insert(0, scripts_folder) -from fitting_benchmarking import do_fitting_benchmark as fitBenchmarking -from results_output import save_results_tables as printTables - try: import mantid.simpleapi as msapi except: @@ -56,6 +53,9 @@ '******************************************') sys.exit() +from fitting_benchmarking import do_fitting_benchmark as fitBenchmarking +from results_output import save_results_tables as printTables + # SPECIFY THE SOFTWARE/PACKAGE CONTAINING THE MINIMIZERS YOU WANT TO BENCHMARK software = 'mantid' software_options = {'software': software} From 12d353472411fe47260f879517bbf40949dec962 Mon Sep 17 00:00:00 2001 From: AtomAnu Date: Tue, 23 Jul 2019 07:59:01 +0100 Subject: [PATCH 27/27] Added the missing import --- example_scripts/example_runScripts_expert.py | 1 + example_scripts/example_runScripts_mantid.py | 1 + 2 files changed, 2 insertions(+) diff --git a/example_scripts/example_runScripts_expert.py b/example_scripts/example_runScripts_expert.py index cde4553f7..39a6e9014 100644 --- a/example_scripts/example_runScripts_expert.py +++ b/example_scripts/example_runScripts_expert.py @@ -28,6 +28,7 @@ from __future__ import (absolute_import, division, print_function) import os import sys +import glob # Avoid reaching the maximum recursion depth by setting recursion limit diff --git a/example_scripts/example_runScripts_mantid.py b/example_scripts/example_runScripts_mantid.py index 7ab2345ca..a7181b48f 100644 --- a/example_scripts/example_runScripts_mantid.py +++ b/example_scripts/example_runScripts_mantid.py @@ -30,6 +30,7 @@ from __future__ import (absolute_import, division, print_function) import os import sys +import glob # Avoid reaching the maximum recursion depth by setting recursion limit # This is useful when running multiple data set benchmarking