From 956716e87302377b42b9df504d566d4a31a14598 Mon Sep 17 00:00:00 2001 From: Joris Snellenburg Date: Sun, 21 Feb 2021 02:42:58 +0100 Subject: [PATCH] Adapted examples to pyglotaran v0.3.0 release Updated examples Updated LICENSE text Updated setup.py dependency information, authors Updated README with basic instructions --- LICENSE | 694 +----------------- README.md | 22 +- .../ex_spectral_constraints.py | 4 + .../ex_two_datasets/ex_two_datasets.py | 9 +- .../ex_two_datasets/models/model.yml | 7 + .../target_analysis_script.py | 2 +- .../two_dataset_analysis.py | 4 +- .../equareaIRFdispscalsima.ascii | 56 -- .../equareaIRFdispscalsimb.ascii | 56 -- .../equareaIRFdispscalsimc.ascii | 56 -- .../simultaneous_analysis_3d_disp/model.yml | 10 +- .../parameters.yml | 30 +- .../sim_analysis_script_3d_disp.py | 39 +- .../parameters.yml | 26 +- .../sim_analysis_script_3d.py | 39 +- .../equareaIRFsim5.ascii | 0 .../equareaIRFsim6.ascii | 0 .../equareaIRFsim7.ascii | 0 .../equareaIRFsim8.ascii | 0 .../model.yml | 0 .../parameters.yml | 0 .../sim_analysis_script_3d_weight.py} | 42 +- .../sim_analysis_script_6d_disp.py | 4 +- setup.py | 13 +- 24 files changed, 158 insertions(+), 955 deletions(-) delete mode 100644 pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFdispscalsima.ascii delete mode 100644 pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFdispscalsimb.ascii delete mode 100644 pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFdispscalsimc.ascii rename pyglotaran_examples/test/{simultaneous_analysis_2d_weight => simultaneous_analysis_3d_weight}/equareaIRFsim5.ascii (100%) rename pyglotaran_examples/test/{simultaneous_analysis_2d_weight => simultaneous_analysis_3d_weight}/equareaIRFsim6.ascii (100%) rename pyglotaran_examples/test/{simultaneous_analysis_2d_weight => simultaneous_analysis_3d_weight}/equareaIRFsim7.ascii (100%) rename pyglotaran_examples/test/{simultaneous_analysis_2d_weight => simultaneous_analysis_3d_weight}/equareaIRFsim8.ascii (100%) rename pyglotaran_examples/test/{simultaneous_analysis_2d_weight => simultaneous_analysis_3d_weight}/model.yml (100%) rename pyglotaran_examples/test/{simultaneous_analysis_2d_weight => simultaneous_analysis_3d_weight}/parameters.yml (100%) rename pyglotaran_examples/test/{simultaneous_analysis_2d_weight/sim_analysis_script_2d_weight.py => simultaneous_analysis_3d_weight/sim_analysis_script_3d_weight.py} (71%) diff --git a/LICENSE b/LICENSE index f288702..a738bd5 100644 --- a/LICENSE +++ b/LICENSE @@ -1,674 +1,20 @@ - GNU GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The GNU General Public License is a free, copyleft license for -software and other kinds of works. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. 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If not, see . - -Also add information on how to contact you by electronic and paper mail. - - If the program does terminal interaction, make it output a short -notice like this when it starts in an interactive mode: - - Copyright (C) - This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. - This is free software, and you are welcome to redistribute it - under certain conditions; type `show c' for details. - -The hypothetical commands `show w' and `show c' should show the appropriate -parts of the General Public License. Of course, your program's commands -might be different; for a GUI interface, you would use an "about box". - - You should also get your employer (if you work as a programmer) or school, -if any, to sign a "copyright disclaimer" for the program, if necessary. -For more information on this, and how to apply and follow the GNU GPL, see -. - - The GNU General Public License does not permit incorporating your program -into proprietary programs. If your program is a subroutine library, you -may consider it more useful to permit linking proprietary applications with -the library. If this is what you want to do, use the GNU Lesser General -Public License instead of this License. But first, please read -. +The MIT License (MIT) +Copyright (c) 2021 Joris Snellenburg + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, +EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF +MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. +IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, +DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, +TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR +THE USE OR OTHER DEALINGS IN THE SOFTWARE. diff --git a/README.md b/README.md index 5b38068..db73c83 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,23 @@ # pyglotaran_examples -This repository hold examples showcasing the use of the pyglotaran package +This repository hold examples showcasing the use of the pyglotaran package, version 0.3.0. +Can be installed as a python package from sources, but is not released on pypi or conda. + +## Installation + +Prerequisites: + +- Python 3.8 +- Python package `pyglotaran` v0.3.0 + +Note for Windows Users: The easiest way to get python for Windows is via [Anaconda](https://www.anaconda.com/) + +### Stable Release + +To install pyglotaran_examples from sources, either clone this repository or download the latest release, then run this command in your terminal: + +```shell +git clone https://github.com/glotaran/pyglotaran_examples.git +cd pyglotaran_examples +pip install -e . +``` diff --git a/pyglotaran_examples/ex_spectral_constraints/ex_spectral_constraints.py b/pyglotaran_examples/ex_spectral_constraints/ex_spectral_constraints.py index dce0828..10c907e 100644 --- a/pyglotaran_examples/ex_spectral_constraints/ex_spectral_constraints.py +++ b/pyglotaran_examples/ex_spectral_constraints/ex_spectral_constraints.py @@ -35,5 +35,9 @@ print(model.markdown(parameters=parameters)) scheme = Scheme(model, parameters, {"dataset1": dataset}) result = optimize(scheme) + # Second optimization with results of the first: + scheme2 = result.get_scheme() + result2 = optimize(scheme2) simple_plot_overview(result.data["dataset1"], key) + simple_plot_overview(result2.data["dataset1"], key) plt.show() diff --git a/pyglotaran_examples/ex_two_datasets/ex_two_datasets.py b/pyglotaran_examples/ex_two_datasets/ex_two_datasets.py index 5b02b25..3575ad8 100644 --- a/pyglotaran_examples/ex_two_datasets/ex_two_datasets.py +++ b/pyglotaran_examples/ex_two_datasets/ex_two_datasets.py @@ -33,7 +33,14 @@ print(model.validate(parameters=parameters)) # %% Construct the analysis scheme -scheme = Scheme(model, parameters, {"dataset1": dataset1, "dataset2": dataset2}) +scheme = Scheme( + model, + parameters, + {"dataset1": dataset1, "dataset2": dataset2}, + maximum_number_function_evaluations=11, + non_negative_least_squares=True, + optimization_method="TrustRegionReflection", +) # %% Optimize the analysis scheme (and estimate parameters) result = optimize(scheme) diff --git a/pyglotaran_examples/ex_two_datasets/models/model.yml b/pyglotaran_examples/ex_two_datasets/models/model.yml index 18c997c..0e63529 100644 --- a/pyglotaran_examples/ex_two_datasets/models/model.yml +++ b/pyglotaran_examples/ex_two_datasets/models/model.yml @@ -57,3 +57,10 @@ equal_area_penalties: target_intervals: [[300, 3000]] parameter: area.1 weight: 0.1 + +# Example of weight application: +# weights: +# - datasets: [dataset1, dataset2] +# global_interval: [100, 102] +# model_interval: [301, 502] +# value: 0.95 diff --git a/pyglotaran_examples/study_transient_absorption/target_analysis_script.py b/pyglotaran_examples/study_transient_absorption/target_analysis_script.py index 3f52c13..d796129 100644 --- a/pyglotaran_examples/study_transient_absorption/target_analysis_script.py +++ b/pyglotaran_examples/study_transient_absorption/target_analysis_script.py @@ -13,7 +13,7 @@ from glotaran.analysis.scheme import Scheme from glotaran.io import read_data_file -DATA_PATH = "data/data.ascii" +DATA_PATH = "data/demo_data_Hippius_etal_JPCC2007_111_13988_Figs5_9.ascii" MODEL_PATH = "models/model.yml" PARAMETERS_FILE_PATH = "models/parameters.yml" diff --git a/pyglotaran_examples/study_transient_absorption/two_dataset_analysis.py b/pyglotaran_examples/study_transient_absorption/two_dataset_analysis.py index 34d992d..3a99acb 100644 --- a/pyglotaran_examples/study_transient_absorption/two_dataset_analysis.py +++ b/pyglotaran_examples/study_transient_absorption/two_dataset_analysis.py @@ -15,8 +15,8 @@ from glotaran.analysis.scheme import Scheme from glotaran.io.reader import read_data_file -TARGET_MODEL = "models/co_co2_TA_model.yaml" -TARGET_PARAMS = "models/co_co2_TA_parameters.yaml" +TARGET_MODEL = "models/model_2d_co_co2.yml" +TARGET_PARAMS = "models/parameters_2d_co_co2.yml" # %% diff --git a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFdispscalsima.ascii b/pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFdispscalsima.ascii deleted file mode 100644 index 4a826e4..0000000 --- a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFdispscalsima.ascii +++ /dev/null @@ -1,56 +0,0 @@ -equareaIRFdispscalsima - - Time explicit - Intervalnr 601 - 0.00000000 9.99999978E-03 1.99999996E-02 2.99999993E-02 3.99999991E-02 5.00000007E-02 5.99999987E-02 7.00000003E-02 7.99999982E-02 9.00000036E-02 0.100000001 0.109999999 0.119999997 0.129999995 0.140000001 0.150000006 0.159999996 0.170000002 0.180000007 0.189999998 0.200000003 0.209999993 0.219999999 0.230000004 0.239999995 0.250000000 0.259999990 0.270000011 0.280000001 0.289999992 0.300000012 0.310000002 0.319999993 0.330000013 0.340000004 0.349999994 0.360000014 0.370000005 0.379999995 0.389999986 0.400000006 0.409999996 0.419999987 0.430000007 0.439999998 0.449999988 0.460000008 0.469999999 0.479999989 0.490000010 0.500000000 0.509999990 0.519999981 0.529999971 0.540000021 0.550000012 0.560000002 0.569999993 0.579999983 0.589999974 0.600000024 0.610000014 0.620000005 0.629999995 0.639999986 0.649999976 0.660000026 0.670000017 0.680000007 0.689999998 0.699999988 0.709999979 0.720000029 0.730000019 0.740000010 0.750000000 0.759999990 0.769999981 0.779999971 0.790000021 0.800000012 0.810000002 0.819999993 0.829999983 0.839999974 0.850000024 0.860000014 0.870000005 0.879999995 0.889999986 0.899999976 0.910000026 0.920000017 0.930000007 0.939999998 0.949999988 0.959999979 0.970000029 0.980000019 0.990000010 1.00000000 1.19799995 1.39600003 1.59399998 1.79200006 1.99000001 2.18799996 2.38599992 2.58400011 2.78200006 2.98000002 3.17799997 3.37599993 3.57399988 3.77200007 3.97000003 4.16800022 4.36600018 4.56400013 4.76200008 4.96000004 5.15799999 5.35599995 5.55399990 5.75199986 5.94999981 6.14799976 6.34600019 6.54400015 6.74200010 6.94000006 7.13800001 7.33599997 7.53399992 7.73199987 7.92999983 8.12800026 8.32600021 8.52400017 8.72200012 8.92000008 9.11800003 9.31599998 9.51399994 9.71199989 9.90999985 10.1079998 10.3059998 10.5039997 10.7019997 10.8999996 11.0979996 11.2959995 11.4940004 11.6920004 11.8900003 12.0880003 12.2860003 12.4840002 12.6820002 12.8800001 13.0780001 13.2760000 13.4740000 13.6719999 13.8699999 14.0679998 14.2659998 14.4639997 14.6619997 14.8599997 15.0579996 15.2559996 15.4540005 15.6520004 15.8500004 16.0480003 16.2460003 16.4440002 16.6420002 16.8400002 17.0380001 17.2360001 17.4340000 17.6320000 17.8299999 18.0279999 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1.16346534E-02 1.15200272E-02 1.14065334E-02 1.12941600E-02 1.11828949E-02 1.10727288E-02 1.09636495E-02 1.08556468E-02 1.07487105E-02 1.06428275E-02 1.05379894E-02 1.04341852E-02 1.03314044E-02 1.02296369E-02 1.01288734E-02 1.00291036E-02 9.93031543E-03 9.83250234E-03 9.73565225E-03 9.63975769E-03 9.54480655E-03 9.45079327E-03 9.35770385E-03 9.26553365E-03 9.17427056E-03 9.08390619E-03 8.99443403E-03 8.90584104E-03 8.81812256E-03 8.73126741E-03 8.64526909E-03 8.56011640E-03 8.47580377E-03 8.39232095E-03 8.30966141E-03 8.22781492E-03 8.14677589E-03 8.06653406E-03 7.98708387E-03 7.90841505E-03 7.83052202E-03 7.75339501E-03 7.67702935E-03 7.60141434E-03 7.52654579E-03 7.45241297E-03 7.37901172E-03 7.30633223E-03 7.23436987E-03 7.16311531E-03 7.09256344E-03 7.02270539E-03 6.95353700E-03 6.88504800E-03 6.81723561E-03 6.75008912E-03 6.68360572E-03 6.61777565E-03 6.55259565E-03 6.48805592E-03 6.42415322E-03 6.36087870E-03 6.29822863E-03 6.23619463E-03 6.17477251E-03 6.11395435E-03 6.05373643E-03 5.99411037E-03 5.93507197E-03 5.87661564E-03 5.81873441E-03 5.76142408E-03 5.70467720E-03 5.64849004E-03 5.59285562E-03 5.53777022E-03 5.48322592E-03 5.42922039E-03 5.37574571E-03 5.32279862E-03 5.27037168E-03 5.21846255E-03 5.16706333E-03 5.11617167E-03 5.06578013E-03 5.01588592E-03 4.96648252E-03 4.91756620E-03 4.86913091E-03 4.82117338E-03 4.77368757E-03 4.72667022E-03 4.68011526E-03 4.63401945E-03 4.58837673E-03 4.54318477E-03 4.49843705E-03 4.45413077E-03 4.41025989E-03 4.36682208E-03 4.32381127E-03 4.28122515E-03 4.23905719E-03 4.19730553E-03 4.15596459E-03 4.11503157E-03 4.07450041E-03 4.03436972E-03 3.99463344E-03 3.95528832E-03 3.91633157E-03 3.87775805E-03 3.83956498E-03 3.80174746E-03 3.76430294E-03 3.72722675E-03 3.69051634E-03 3.65416682E-03 3.61817586E-03 3.58253880E-03 3.54725355E-03 3.51231499E-03 3.47772124E-03 3.44346766E-03 3.40955192E-03 3.37596983E-03 3.34271905E-03 3.30979517E-03 3.27719608E-03 3.24491737E-03 3.21295741E-03 3.18131153E-03 3.14997789E-03 3.11895250E-03 3.08823306E-03 3.05781560E-03 3.02769849E-03 2.99787731E-03 2.96835043E-03 2.93911388E-03 2.91016558E-03 2.88150227E-03 2.85312138E-03 2.82501988E-03 2.79719546E-03 2.76964460E-03 2.74236570E-03 2.71535479E-03 2.68861069E-03 2.66212923E-03 2.63590878E-03 2.60994700E-03 2.58424040E-03 2.55878759E-03 2.53358507E-03 2.50863098E-03 2.48392229E-03 2.45945761E-03 2.43523321E-03 2.41124816E-03 2.38749851E-03 2.36398354E-03 2.34069955E-03 2.31764535E-03 2.29481794E-03 2.27221567E-03 2.24983552E-03 2.22767633E-03 2.20573484E-03 2.18401011E-03 2.16249865E-03 2.14119977E-03 2.12011021E-03 2.09922856E-03 2.07855226E-03 2.05808016E-03 2.03780923E-03 2.01773783E-03 1.99786457E-03 1.97818712E-03 1.95870339E-03 1.93941093E-03 1.92030915E-03 1.90139562E-03 1.88266824E-03 1.86412467E-03 1.84576435E-03 1.82758493E-03 1.80958456E-03 1.79176091E-03 1.77411328E-03 1.75663969E-03 1.73933734E-03 1.72220613E-03 1.70524372E-03 1.68844836E-03 1.67181774E-03 1.65535160E-03 1.63904752E-03 1.62290421E-03 1.60691910E-03 1.59109221E-03 1.57542108E-03 1.55990431E-03 1.54453982E-03 1.52932724E-03 1.51426450E-03 1.49935018E-03 1.48458208E-03 1.46996009E-03 1.45548210E-03 1.44114660E-03 1.42695184E-03 1.41289737E-03 1.39898143E-03 1.38520251E-03 1.37155876E-03 1.35804992E-03 1.34467415E-03 1.33143004E-03 1.31831598E-03 1.30533148E-03 1.29247503E-03 1.27974502E-03 1.26714003E-03 1.25465961E-03 1.24230213E-03 1.23006641E-03 1.21795072E-03 1.20595482E-03 1.19407708E-03 1.18231622E-03 1.17067085E-03 1.15914061E-03 1.14772399E-03 1.13641925E-03 1.12522638E-03 1.11414376E-03 1.10317022E-03 1.09230436E-03 1.08154607E-03 1.07089360E-03 1.06034614E-03 1.04990206E-03 1.03956135E-03 1.02932239E-03 1.01918436E-03 1.00914575E-03 9.99206444E-04 9.89364926E-04 9.79620381E-04 9.69971530E-04 9.60418023E-04 9.50958638E-04 9.41592385E-04 9.32318042E-04 9.23135376E-04 9.14043165E-04 9.05040535E-04 8.96126206E-04 8.87300004E-04 8.78560764E-04 8.69907613E-04 8.61339329E-04 8.52855796E-04 8.44455790E-04 8.36138497E-04 8.27902870E-04 8.19748617E-04 8.11674690E-04 8.03680276E-04 7.95764325E-04 7.87926663E-04 7.80166127E-04 7.72482075E-04 7.64873403E-04 7.57339993E-04 7.49880739E-04 7.42494711E-04 7.35181675E-04 7.27940700E-04 7.20770971E-04 7.13671674E-04 7.06642517E-04 6.99682627E-04 6.92791247E-04 6.85967505E-04 6.79211225E-04 6.72521535E-04 6.65897678E-04 6.59338839E-04 6.52844843E-04 6.46414759E-04 6.40048063E-04 6.33743824E-04 6.27501926E-04 6.21321495E-04 6.15201949E-04 6.09142415E-04 6.03142835E-04 5.97202335E-04 5.91320335E-04 5.85496018E-04 5.79729327E-04 5.74019388E-04 5.68365736E-04 5.62767556E-04 5.57224674E-04 5.51736448E-04 5.46302239E-04 5.40921348E-04 5.35593717E-04 5.30318473E-04 5.25095267E-04 5.19923226E-04 5.14802407E-04 5.09731995E-04 5.04711294E-04 4.99740243E-04 4.94818203E-04 4.89944592E-04 4.85118828E-04 4.80340765E-04 4.75609762E-04 4.70925355E-04 4.66286903E-04 4.61694319E-04 4.57146962E-04 4.52644425E-04 4.48186038E-04 4.43771743E-04 4.39400901E-04 4.35073132E-04 4.30787826E-04 4.26544866E-04 4.22343728E-04 4.18183947E-04 4.14064998E-04 4.09986766E-04 4.05948696E-04 4.01950383E-04 3.97991331E-04 3.94071394E-04 3.90190107E-04 3.86347005E-04 3.82541621E-04 3.78773868E-04 3.75043252E-04 3.71349335E-04 3.67691682E-04 3.64070205E-04 3.60484381E-04 3.56933859E-04 3.53418203E-04 3.49937298E-04 3.46490677E-04 3.43077991E-04 3.39698803E-04 3.36352998E-04 diff --git a/pyglotaran_examples/test/simultaneous_analysis_3d_disp/model.yml b/pyglotaran_examples/test/simultaneous_analysis_3d_disp/model.yml index 1af75ef..52f2874 100644 --- a/pyglotaran_examples/test/simultaneous_analysis_3d_disp/model.yml +++ b/pyglotaran_examples/test/simultaneous_analysis_3d_disp/model.yml @@ -77,8 +77,8 @@ equal_area_penalties: parameter: area.1 weight: 0.1 -weights: - - datasets: [dataset1, dataset2, dataset3] - global_interval: [400, 450] - # model_interval: [301, 502] - value: 0.5 +# weights: +# - datasets: [dataset1, dataset2, dataset3] +# global_interval: [400, 450] +# # model_interval: [301, 502] +# value: 0.5 diff --git a/pyglotaran_examples/test/simultaneous_analysis_3d_disp/parameters.yml b/pyglotaran_examples/test/simultaneous_analysis_3d_disp/parameters.yml index 0cfc816..dd80acc 100644 --- a/pyglotaran_examples/test/simultaneous_analysis_3d_disp/parameters.yml +++ b/pyglotaran_examples/test/simultaneous_analysis_3d_disp/parameters.yml @@ -1,24 +1,24 @@ rates: - - ["k1", 0.05] - - ["k2", 0.5] - - ["k3", 2.1] + - ["k1", 0.0499] + - ["k2", 2.31] + - ["k3", 0.509] - {"vary": True,"non-negative": True} inputs: - ["1", 0.5, {"vary": False}] - - ["2", 0.251] - - ["3", 0.252] - - ["7", 0.21] - - ["8", 0.22] - - ["9", 0.22] - - ["10", 0.22] + - ["2", 0.180] + - ["3", 0.303] + - ["7", 0.387] + - ["8", 0.394] + - ["9", 0.288] + - ["10", 0.352] - {"non-negative": True} irf: - - ["center1",0.5] - - ["center2",0.5] - - ["center3",0.5] - - ["width", 0.06] + - ["center1",0.4] + - ["center2",0.41] + - ["center3",0.42] + - ["width", 0.05998] - ['dispc',500, {vary: False}] - ['disp1',0.01] - ['disp2',0.001] @@ -26,8 +26,8 @@ irf: scale: - ["1", 1, {"vary": False}] - - ["2", 1.3, {"vary": True}] - - ["3", 1.1, {"vary": True}] + - ["2", 1.30557, {"vary": True}] + - ["3", 1.1635, {"vary": True}] pen: - ["1", 1, {"vary": False}] diff --git a/pyglotaran_examples/test/simultaneous_analysis_3d_disp/sim_analysis_script_3d_disp.py b/pyglotaran_examples/test/simultaneous_analysis_3d_disp/sim_analysis_script_3d_disp.py index 05d19fa..587345b 100644 --- a/pyglotaran_examples/test/simultaneous_analysis_3d_disp/sim_analysis_script_3d_disp.py +++ b/pyglotaran_examples/test/simultaneous_analysis_3d_disp/sim_analysis_script_3d_disp.py @@ -21,7 +21,7 @@ # output folder for this specific analysis output_folder = results_folder.joinpath("simultaneous_analysis_3d_disp") -# data inlezen +# read in data data_path = script_folder.joinpath("equareaIRFdispscalsima.ascii") dataset1 = gta.io.read_data_file(data_path) # print(dataset1) @@ -36,54 +36,53 @@ model = gta.read_model_from_yaml_file(model_path) +# if the optimized parameters from a previous run are available, use those parameter_file = output_folder.joinpath("optimized_parameters.csv") if parameter_file.exists(): print("Optimized parameters exists: please check") - parameter = read_parameters_from_csv_file(str(parameter_file)) + parameters = read_parameters_from_csv_file(str(parameter_file)) else: - parameter = gta.read_parameters_from_yaml_file(parameters_path) + parameters = gta.read_parameters_from_yaml_file(parameters_path) -print(model.validate(parameters=parameter)) +print(model.validate(parameters=parameters)) -# analysis schema definieren +# define the analysis scheme to optimize scheme = Scheme( model, - parameter, + parameters, {"dataset1": dataset1, "dataset2": dataset2, "dataset3": dataset3}, - maximum_number_function_evaluations=5, + maximum_number_function_evaluations=99, non_negative_least_squares=True, + # optimization_method="Levenberg-Marquardt", ) # optimize result = optimize(scheme) -# %% -# evt opslaan - - +# %% Save results result.save(str(output_folder)) -# evt plotten -# %% Set subsequent plots to the glotaran style + +# %% Plot results +# Set subsequent plots to the glotaran style plot_style = PlotStyle() plt.rc("axes", prop_cycle=plot_style.cycler) -# %% # TODO: enhance plot_overview to handle multiple datasets result_datafile1 = output_folder.joinpath("dataset1.nc") result_datafile2 = output_folder.joinpath("dataset2.nc") result_datafile3 = output_folder.joinpath("dataset3.nc") -fig1 = plot_overview(result_datafile1, linlog=True, linthresh=5) +fig1 = plot_overview(result_datafile1, linlog=True, linthresh=1) fig1.savefig( - output_folder.joinpath("plot_overview_dummy1.pdf"), + output_folder.joinpath("plot_overview_sim3d_d1.pdf"), bbox_inches="tight", ) -fig2 = plot_overview(result_datafile2, linlog=True, linthresh=5) +fig2 = plot_overview(result_datafile2, linlog=True, linthresh=1) fig2.savefig( - output_folder.joinpath("plot_overview_dummy2.pdf"), + output_folder.joinpath("plot_overview_sim3d_d2.pdf"), bbox_inches="tight", ) -fig3 = plot_overview(result_datafile3, linlog=True, linthresh=5) +fig3 = plot_overview(result_datafile3, linlog=True, linthresh=1) fig3.savefig( - output_folder.joinpath("plot_overview_dummy3.pdf"), + output_folder.joinpath("plot_overview_sim3d_d3.pdf"), bbox_inches="tight", ) diff --git a/pyglotaran_examples/test/simultaneous_analysis_3d_nodisp/parameters.yml b/pyglotaran_examples/test/simultaneous_analysis_3d_nodisp/parameters.yml index 6ed2467..494f536 100644 --- a/pyglotaran_examples/test/simultaneous_analysis_3d_nodisp/parameters.yml +++ b/pyglotaran_examples/test/simultaneous_analysis_3d_nodisp/parameters.yml @@ -1,27 +1,27 @@ rates: - - ["k1", 0.199] - - ["k2", 0.5] - - ["k3", 2.1] + - ["k1", 0.05] + - ["k2", 2.0] + - ["k3", 0.5] - {"vary": True,"non-negative": True} inputs: - ["1", 0.5, {"vary": False}] - - ["2", 0.251] - - ["3", 0.252] - - ["7", 0.21] - - ["8", 0.22] - - ["9", 0.22] - - ["10", 0.22] + - ["2", 0.161] + - ["3", 0.311] + - ["7", 0.322] + - ["8", 0.415] + - ["9", 0.242] + - ["10", 0.363] - {"non-negative": True} irf: - - ["center",0.5] - - ["width", 0.1] + - ["center",0.4] + - ["width", 0.05998] scale: - ["1", 1, {"vary": False}] - - ["2", 0.991, {"vary": True}] - - ["3", 0.991, {"vary": True}] + - ["2", 1.27, {"vary": True}] + - ["3", 1.13, {"vary": True}] pen: - ["1", 1, {"vary": False}] diff --git a/pyglotaran_examples/test/simultaneous_analysis_3d_nodisp/sim_analysis_script_3d.py b/pyglotaran_examples/test/simultaneous_analysis_3d_nodisp/sim_analysis_script_3d.py index 01452a8..ff6b999 100644 --- a/pyglotaran_examples/test/simultaneous_analysis_3d_nodisp/sim_analysis_script_3d.py +++ b/pyglotaran_examples/test/simultaneous_analysis_3d_nodisp/sim_analysis_script_3d.py @@ -21,7 +21,7 @@ # output folder for this specific analysis output_folder = results_folder.joinpath("simultaneous_analysis_3d_nodisp") -# data inlezen +# read in data data_path = script_folder.joinpath("equareaIRFsim3a.ascii") dataset1 = gta.io.read_data_file(data_path) # print(dataset1) @@ -36,54 +36,53 @@ model = gta.read_model_from_yaml_file(model_path) +# if the optimized parameters from a previous run are available, use those parameter_file = output_folder.joinpath("optimized_parameters.csv") if parameter_file.exists(): print("Optimized parameters exists: please check") - parameter = read_parameters_from_csv_file(str(parameter_file)) + parameters = read_parameters_from_csv_file(str(parameter_file)) else: - parameter = gta.read_parameters_from_yaml_file(parameters_path) + parameters = gta.read_parameters_from_yaml_file(parameters_path) -print(model.validate(parameters=parameter)) +print(model.validate(parameters=parameters)) -# analysis schema definieren +# define the analysis scheme to optimize scheme = Scheme( model, - parameter, + parameters, {"dataset1": dataset1, "dataset2": dataset2, "dataset3": dataset3}, - maximum_number_function_evaluations=5, + maximum_number_function_evaluations=99, non_negative_least_squares=True, + # optimization_method="Levenberg-Marquardt", ) # optimize result = optimize(scheme) -# %% -# evt opslaan - - +# %% Save results result.save(str(output_folder)) -# evt plotten -# %% Set subsequent plots to the glotaran style + +# %% Plot results +# Set subsequent plots to the glotaran style plot_style = PlotStyle() plt.rc("axes", prop_cycle=plot_style.cycler) -# %% # TODO: enhance plot_overview to handle multiple datasets result_datafile1 = output_folder.joinpath("dataset1.nc") result_datafile2 = output_folder.joinpath("dataset2.nc") result_datafile3 = output_folder.joinpath("dataset3.nc") -fig1 = plot_overview(result_datafile1, linlog=True, linthresh=5) +fig1 = plot_overview(result_datafile1, linlog=True, linthresh=1) fig1.savefig( - output_folder.joinpath("plot_overview_dummy1.pdf"), + output_folder.joinpath("plot_overview_sim3d_d1.pdf"), bbox_inches="tight", ) -fig2 = plot_overview(result_datafile2, linlog=True, linthresh=5) +fig2 = plot_overview(result_datafile2, linlog=True, linthresh=1) fig2.savefig( - output_folder.joinpath("plot_overview_dummy2.pdf"), + output_folder.joinpath("plot_overview_sim3d_d2.pdf"), bbox_inches="tight", ) -fig3 = plot_overview(result_datafile3, linlog=True, linthresh=5) +fig3 = plot_overview(result_datafile3, linlog=True, linthresh=1) fig3.savefig( - output_folder.joinpath("plot_overview_dummy3.pdf"), + output_folder.joinpath("plot_overview_sim3d_d3.pdf"), bbox_inches="tight", ) diff --git a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFsim5.ascii b/pyglotaran_examples/test/simultaneous_analysis_3d_weight/equareaIRFsim5.ascii similarity index 100% rename from pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFsim5.ascii rename to pyglotaran_examples/test/simultaneous_analysis_3d_weight/equareaIRFsim5.ascii diff --git a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFsim6.ascii b/pyglotaran_examples/test/simultaneous_analysis_3d_weight/equareaIRFsim6.ascii similarity index 100% rename from pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFsim6.ascii rename to pyglotaran_examples/test/simultaneous_analysis_3d_weight/equareaIRFsim6.ascii diff --git a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFsim7.ascii b/pyglotaran_examples/test/simultaneous_analysis_3d_weight/equareaIRFsim7.ascii similarity index 100% rename from pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFsim7.ascii rename to pyglotaran_examples/test/simultaneous_analysis_3d_weight/equareaIRFsim7.ascii diff --git a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFsim8.ascii b/pyglotaran_examples/test/simultaneous_analysis_3d_weight/equareaIRFsim8.ascii similarity index 100% rename from pyglotaran_examples/test/simultaneous_analysis_2d_weight/equareaIRFsim8.ascii rename to pyglotaran_examples/test/simultaneous_analysis_3d_weight/equareaIRFsim8.ascii diff --git a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/model.yml b/pyglotaran_examples/test/simultaneous_analysis_3d_weight/model.yml similarity index 100% rename from pyglotaran_examples/test/simultaneous_analysis_2d_weight/model.yml rename to pyglotaran_examples/test/simultaneous_analysis_3d_weight/model.yml diff --git a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/parameters.yml b/pyglotaran_examples/test/simultaneous_analysis_3d_weight/parameters.yml similarity index 100% rename from pyglotaran_examples/test/simultaneous_analysis_2d_weight/parameters.yml rename to pyglotaran_examples/test/simultaneous_analysis_3d_weight/parameters.yml diff --git a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/sim_analysis_script_2d_weight.py b/pyglotaran_examples/test/simultaneous_analysis_3d_weight/sim_analysis_script_3d_weight.py similarity index 71% rename from pyglotaran_examples/test/simultaneous_analysis_2d_weight/sim_analysis_script_2d_weight.py rename to pyglotaran_examples/test/simultaneous_analysis_3d_weight/sim_analysis_script_3d_weight.py index 414b166..19e8fc1 100644 --- a/pyglotaran_examples/test/simultaneous_analysis_2d_weight/sim_analysis_script_2d_weight.py +++ b/pyglotaran_examples/test/simultaneous_analysis_3d_weight/sim_analysis_script_3d_weight.py @@ -1,4 +1,4 @@ -# %% Imports +# %% from pathlib import Path # Needed for plotting only @@ -9,10 +9,8 @@ import glotaran as gta from glotaran import read_parameters_from_csv_file from glotaran.analysis.optimize import optimize -from glotaran.analysis.problem import Problem from glotaran.analysis.scheme import Scheme -# %% Specify some data paths script_path = Path(__file__) script_folder = script_path.parent print(f"Executing: {script_path.name} from {script_folder}") @@ -21,22 +19,24 @@ print(f"Saving results to: {str(results_folder)}") # output folder for this specific analysis -output_folder = results_folder.joinpath("simultaneous_analysis_2d_weight") +output_folder = results_folder.joinpath("simultaneous_analysis_3d_weights") -# %% Read in data +# read in data data_path = script_folder.joinpath("equareaIRFsim5.ascii") dataset1 = gta.io.read_data_file(data_path) +# print(dataset1) data_path2 = script_folder.joinpath("equareaIRFsim6.ascii") dataset2 = gta.io.read_data_file(data_path2) +# print(dataset2) data_path3 = script_folder.joinpath("equareaIRFsim8.ascii") dataset3 = gta.io.read_data_file(data_path3) - -# %% Read in model and parameters +# model inlezen + parameters model_path = script_folder.joinpath("model.yml") parameters_path = script_folder.joinpath("parameters.yml") model = gta.read_model_from_yaml_file(model_path) +# if the optimized parameters from a previous run are available, use those parameter_file = output_folder.joinpath("optimized_parameters.csv") if parameter_file.exists(): print("Optimized parameters exists: please check") @@ -46,24 +46,17 @@ print(model.validate(parameters=parameters)) -# %% Define analysis Scheme +# define the analysis scheme to optimize scheme = Scheme( model, parameters, {"dataset1": dataset1, "dataset2": dataset2, "dataset3": dataset3}, maximum_number_function_evaluations=99, non_negative_least_squares=True, - optimization_method="LevenbergMarquart", + # optimization_method="Levenberg-Marquardt", ) - -problem = Problem(scheme) -print(problem.parameters) -# results = optimize_problem(problem) - -# %% Optimize (this takes some time) +# optimize result = optimize(scheme) -print(result.markdown()) - # %% Save results result.save(str(output_folder)) @@ -72,27 +65,24 @@ plot_style = PlotStyle() plt.rc("axes", prop_cycle=plot_style.cycler) -# %% Save plots for individual datasets # TODO: enhance plot_overview to handle multiple datasets result_datafile1 = output_folder.joinpath("dataset1.nc") result_datafile2 = output_folder.joinpath("dataset2.nc") result_datafile3 = output_folder.joinpath("dataset3.nc") - -# Warning: plotting can take quite a bit of time and is hard to interrupt -fig1 = plot_overview(result_datafile1, linlog=True, linthresh=5) +fig1 = plot_overview(result_datafile1, linlog=True, linthresh=1) fig1.savefig( - output_folder.joinpath("plot_overview_dummy1.pdf"), + output_folder.joinpath("plot_overview_sim3d_d1.pdf"), bbox_inches="tight", ) -fig2 = plot_overview(result_datafile2, linlog=True, linthresh=5) +fig2 = plot_overview(result_datafile2, linlog=True, linthresh=1) fig2.savefig( - output_folder.joinpath("plot_overview_dummy2.pdf"), + output_folder.joinpath("plot_overview_sim3d_d2.pdf"), bbox_inches="tight", ) -fig3 = plot_overview(result_datafile3, linlog=True, linthresh=5) +fig3 = plot_overview(result_datafile3, linlog=True, linthresh=1) fig3.savefig( - output_folder.joinpath("plot_overview_dummy3.pdf"), + output_folder.joinpath("plot_overview_sim3d_d3.pdf"), bbox_inches="tight", ) diff --git a/pyglotaran_examples/test/simultaneous_analysis_6d_disp/sim_analysis_script_6d_disp.py b/pyglotaran_examples/test/simultaneous_analysis_6d_disp/sim_analysis_script_6d_disp.py index ecd4073..347ef26 100644 --- a/pyglotaran_examples/test/simultaneous_analysis_6d_disp/sim_analysis_script_6d_disp.py +++ b/pyglotaran_examples/test/simultaneous_analysis_6d_disp/sim_analysis_script_6d_disp.py @@ -63,9 +63,9 @@ "dataset5": dataset5, "dataset6": dataset6, }, - maximum_number_function_evaluations=25, + maximum_number_function_evaluations=99, non_negative_least_squares=True, - # optimization_method="LevenbergMarquart", + optimization_method="Levenberg-Marquardt", ) # optimize result = optimize(scheme) diff --git a/setup.py b/setup.py index 806d94b..90e8dcb 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ from setuptools import setup install_requires = [ - "pyglotaran>=0.2.0", + "pyglotaran>=0.3.0,<0.4.0", "jupyterlab>=2.0.0", "matplotlib>=3.0.0", ] @@ -19,24 +19,23 @@ long_description_content_type="text/markdown", url="https://github.com/glotaran/pyglotaran_examples", classifiers=[ - "Development Status :: 2 - Pre-Alpha", + "Development Status :: 3 - Alpha", "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Operating System :: OS Independent", "Natural Language :: English", "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.6", - "Programming Language :: Python :: 3.7", "Programming Language :: Python :: 3.8", "Topic :: Scientific/Engineering", "Topic :: Scientific/Engineering :: Physics", "Topic :: Scientific/Engineering :: Chemistry", ], - author="Joris Snellenburg", - author_email="""j.snellenburg@gmail.com""", + author="Joris Snellenburg, Ivo van Stokkum", + author_email="""j.snellenburg@gmail.com, + i.h.m.van.stokkum@vu.nl """, license="MIT", project_urls={ - "GloTarAn Ecosystem": "http://glotaran.org", + "GloTarAn Ecosystem": "https://glotaran.org", "Source": "https://github.com/glotaran/pyglotaran_examples", "Tracker": "https://github.com/glotaran/pyglotaran_examples/issues", },