diff --git a/.gitignore b/.gitignore index 5201209..ebbab78 100644 --- a/.gitignore +++ b/.gitignore @@ -135,3 +135,6 @@ dmypy.json # plot results when run headless plot_results + +# DOAS data file +!pyglotaran_examples/ex_doas_beta/data/2008Polli_betacar_chex_sim.nc diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0d7d7a4..a322eda 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -39,4 +39,4 @@ repos: hooks: - id: codespell files: ".py|.rst" - args: [--skip="*.ipynb"] + args: ["--skip='*.ipynb'", "-L doas,DOAS"] diff --git a/pyglotaran_examples/ex_doas_beta/data/2008Polli_betacar_chex_sim.ascii b/pyglotaran_examples/ex_doas_beta/data/2008Polli_betacar_chex_sim.ascii new file mode 100644 index 0000000..ec74c4f --- /dev/null +++ b/pyglotaran_examples/ex_doas_beta/data/2008Polli_betacar_chex_sim.ascii @@ -0,0 +1,226 @@ +./betacar/2008Polli_betacar_chex_sim.ascii + + Time explicit + Intervalnr 551 + -0.117000006 -0.114000008 -0.111000009 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a/pyglotaran_examples/ex_doas_beta/ex_doas_beta.py b/pyglotaran_examples/ex_doas_beta/ex_doas_beta.py new file mode 100644 index 0000000..3ad2bf4 --- /dev/null +++ b/pyglotaran_examples/ex_doas_beta/ex_doas_beta.py @@ -0,0 +1,80 @@ +# To use this script as a 'notebook' in VS Code add '# %%' + +# %% Imports +from datetime import datetime +from pathlib import Path + +import matplotlib.pyplot as plt +from glotaran.analysis.optimize import optimize +from glotaran.io import load_dataset +from glotaran.io import load_model +from glotaran.io import load_parameters +from glotaran.io import save_result +from glotaran.project.scheme import Scheme +from pyglotaran_extras.io.boilerplate import setup_case_study +from pyglotaran_extras.plotting.plot_overview import plot_overview +from pyglotaran_extras.plotting.style import PlotStyle + +DATA_PATH = "data/2008Polli_betacar_chex_sim.nc" +MODEL_PATH = "models/model.yml" +PARAMETERS_FILE_PATH = "models/parameters.yml" + + +# %% Define function +def run_doas_model(show_plot=False, block_plot=False): + + results_folder, script_folder = setup_case_study( + output_folder_name="pyglotaran_examples_results" + ) + results_folder = results_folder / "target_analysis" + print(f"- Using folder {results_folder} to read/write files for this run") + + dataset = load_dataset(script_folder.joinpath(DATA_PATH)) + model = load_model(script_folder.joinpath(MODEL_PATH)) + parameters = load_parameters(script_folder.joinpath(PARAMETERS_FILE_PATH)) + + print(f"\n{'#'*10} DOAS Model {'#'*10}\n") + print(model.validate(parameters=parameters)) + + scheme = Scheme( + model=model, + parameters=parameters, + data={"dataset1": dataset}, + non_negative_least_squares=False, + optimization_method="TrustRegionReflection", + # maximum_number_function_evaluations=3, + maximum_number_function_evaluations=1, + ) + result = optimize(scheme) + + print(f"\n{'#'*3} DOAS Model - Optimization Result {'#'*3}\n") + print(result) + print(f"\n{'#'*3} DOAS Model - Optimized Parameters {'#'*3}\n") + print(result.optimized_parameters) + + save_result(result, results_folder, format_name="legacy", allow_overwrite=True) + + plot_style = PlotStyle() + plt.rc("axes", prop_cycle=plot_style.cycler) + + if show_plot: + plot_style = PlotStyle() + plt.rc("axes", prop_cycle=plot_style.cycler) + + fig = plot_overview(result.data["dataset1"], linlog=True) + plt.rcParams["figure.figsize"] = (21, 14) + + timestamp = datetime.today().strftime("%y%m%d_%H%M") + fig.savefig(results_folder.joinpath(f"plot_overview_{timestamp}.pdf"), bbox_inches="tight") + + plt.show(block=block_plot) + script_dir = Path(__file__).resolve().parent + print(f"Script folder: {script_dir}") + script_dir.cwd() + + +# %% Main +if __name__ == "__main__": + run_doas_model(show_plot=True, block_plot=True) +else: + run_doas_model(show_plot=True, block_plot=False) diff --git a/pyglotaran_examples/ex_doas_beta/models/model.yml b/pyglotaran_examples/ex_doas_beta/models/model.yml new file mode 100644 index 0000000..6adf4bb --- /dev/null +++ b/pyglotaran_examples/ex_doas_beta/models/model.yml @@ -0,0 +1,99 @@ +# type: doas + +initial_concentration: + j1: + compartments: [S2FC, S2, hotS1, S1] + parameters: [j.1, j.0, j.0, j.0] + +k_matrix: + k1: + matrix: + '(S2, S2FC)': kinetic.1 + '(hotS1, S2)': kinetic.2 + '(S1, hotS1)': kinetic.3 + '(S1, S1)': kinetic.4 + +megacomplex: + doas: + type: damped-oscillation + labels: [ + osc1, + osc2, + osc3, + osc4, + osc5, + osc6, + osc7, + osc8, + osc9, + osc10, + osc11, + osc12, + osc13, + osc14, + osc15, + osc16, + osc17, + ] + frequencies: [ + osc.freq.1, + osc.freq.2, + osc.freq.3, + osc.freq.4, + osc.freq.5, + osc.freq.6, + osc.freq.7, + osc.freq.8, + osc.freq.9, + osc.freq.10, + osc.freq.11, + osc.freq.12, + osc.freq.13, + osc.freq.14, + osc.freq.15, + osc.freq.16, + osc.freq.17, + ] + rates: [ + osc.rate.1, + osc.rate.2, + osc.rate.3, + osc.rate.4, + osc.rate.5, + osc.rate.6, + osc.rate.7, + osc.rate.8, + osc.rate.9, + osc.rate.10, + osc.rate.11, + osc.rate.12, + osc.rate.13, + osc.rate.14, + osc.rate.15, + osc.rate.16, + osc.rate.17, + ] + decay: + type: decay + k_matrix: [k1] + baseline: + type: baseline + dimension: time + artifact: + type: coherent-artifact + order: 3 + + +irf: + irf1: + type: spectral-gaussian + center: irf.center + width: irf.width + dispersion_center: irf.dispcenter + center_dispersion: [irf.disp1, irf.disp2, irf.disp3] + +dataset: + dataset1: + initial_concentration: j1 + megacomplex: [doas, decay, artifact, baseline] + irf: irf1 diff --git a/pyglotaran_examples/ex_doas_beta/models/parameters.yml b/pyglotaran_examples/ex_doas_beta/models/parameters.yml new file mode 100644 index 0000000..4f87c6e --- /dev/null +++ b/pyglotaran_examples/ex_doas_beta/models/parameters.yml @@ -0,0 +1,30 @@ +osc: + freq: [ +1523.39905, 1178.15955 , 1158.34766 , 1002.55316 , 967.485352 , 804.297241 ,721.601562 ,502.533569, +395.366425 , 288.248444 , 242.915039 ,94.8479767 , 35.0097275 , 698.158386 , 2142.97974 , 2221.10693 , 3981.01416 + , + {vary: False}] + rate: [ + 1.54323947, 2.81027126, 1.07498121 , 1.65556943 ,5.93284607, +1.19999278 , 0.204981461 , 0.886841118 , 0.801028907 , 1.83283675 , 1.09177792 , 0.317926913 ,2.02648878, 49.9548454 ,98.0651779, +35.9500198 , 65.5325775 , + {vary: False}] + +j: + - ['1', 1.0, {non-negative: False, vary: False}] + - ['0', 0.0, {non-negative: False, vary: False}] + +kinetic: [ + 50.0, + 5.9171597633136095, + 2.808988764044944, + 0.10905125408942203, +] + +irf: + - ['center', -2.35207728E-03, {non-negative: False, vary: True}] + - ['width', 1.12892091E-02, {non-negative: True, vary: True}] + - ['dispcenter', 600.0, {non-negative: False, vary: False}] + - ['disp1', 2.75756628E-03, {non-negative: False, vary: True}] + - ['disp2', -2.39017978E-02, {non-negative: False, vary: True}] + - ['disp3', -3.09822452E-03, {non-negative: False, vary: True}] diff --git a/pyglotaran_examples/ex_doas_beta/scheme.yml b/pyglotaran_examples/ex_doas_beta/scheme.yml new file mode 100644 index 0000000..ad432db --- /dev/null +++ b/pyglotaran_examples/ex_doas_beta/scheme.yml @@ -0,0 +1,4 @@ +model: model.yml +parameters: parameters.yml +data: + dataset1: 2008Polli_betacar_chex_sim.nc diff --git a/scripts/run_examples.py b/scripts/run_examples.py index 32a13e2..f99a4fe 100644 --- a/scripts/run_examples.py +++ b/scripts/run_examples.py @@ -159,6 +159,14 @@ def sim_6d_disp(*, headless=False, raise_on_deprecation=False): from pyglotaran_examples.test.simultaneous_analysis_6d_disp import sim_analysis_script_6d_disp +@script_run_wrapper +def doas_beta(*, headless=False, raise_on_deprecation=False): + """Runs ex_doas_beta.py + from pyglotaran_examples/ex_doas_beta""" + # The whole script is run at import. + from pyglotaran_examples.ex_doas_beta import ex_doas_beta + + all_funcs = [ quick_start, fluorescence, @@ -171,6 +179,7 @@ def sim_6d_disp(*, headless=False, raise_on_deprecation=False): sim_3d_nodisp, sim_3d_weight, sim_6d_disp, + doas_beta, ]