diff --git a/pyglotaran_examples/ex_two_datasets/ex_two_datasets2.py b/pyglotaran_examples/ex_two_datasets/ex_two_datasets2.py new file mode 100644 index 0000000..45d77de --- /dev/null +++ b/pyglotaran_examples/ex_two_datasets/ex_two_datasets2.py @@ -0,0 +1,40 @@ +from datetime import datetime + +import matplotlib.pyplot as plt # 3.3 or higher +from glotaran.project.project import Project +from pyglotaran_extras.plotting.plot_overview import plot_overview +from pyglotaran_extras.plotting.style import PlotStyle + + +project = Project.open(".") +print(project.markdown()) + + +project.optimize( + "model_ex_two_datasets", + "parameters_ex_two_datasets", + name="result_ex_two_datasets", + maximum_number_function_evaluations=15, +) + +result = project.load_result("result_ex_two_datasets") +print(result.markdown(True)) + +# recreation +# result_recreated = result.recreate() + +# %% Plot and save as PDF +# This set subsequent plots to the glotaran style +plot_style = PlotStyle() +plt.rc("axes", prop_cycle=plot_style.cycler) + +results_folder = project.get_result_path("result_ex_two_datasets") +fig1 = plot_overview(result.data["data1"], linlog=True) +timestamp = datetime.today().strftime("%y%m%d_%H%M") +fig1.savefig(results_folder.joinpath(f"plot_overview_1of2_{timestamp}.pdf"), bbox_inches="tight") + +fig2 = plot_overview(result.data["data2"], linlog=True) +timestamp = datetime.today().strftime("%y%m%d_%H%M") +fig2.savefig(results_folder.joinpath(f"plot_overview_2of2_{timestamp}.pdf"), bbox_inches="tight") + +plt.show() diff --git a/pyglotaran_examples/ex_two_datasets/models/model.yml b/pyglotaran_examples/ex_two_datasets/models/model_ex_two_datasets.yml similarity index 98% rename from pyglotaran_examples/ex_two_datasets/models/model.yml rename to pyglotaran_examples/ex_two_datasets/models/model_ex_two_datasets.yml index 0e63529..9967d70 100644 --- a/pyglotaran_examples/ex_two_datasets/models/model.yml +++ b/pyglotaran_examples/ex_two_datasets/models/model_ex_two_datasets.yml @@ -1,12 +1,12 @@ type: kinetic-spectrum dataset: - dataset1: + data1: megacomplex: [complex1] initial_concentration: input1 irf: irf1 scale: scale.1 - dataset2: + data2: megacomplex: [complex1] initial_concentration: input2 irf: irf1 diff --git a/pyglotaran_examples/ex_two_datasets/models/parameters.yml b/pyglotaran_examples/ex_two_datasets/parameters/parameters_ex_two_datasets.yml similarity index 100% rename from pyglotaran_examples/ex_two_datasets/models/parameters.yml rename to pyglotaran_examples/ex_two_datasets/parameters/parameters_ex_two_datasets.yml diff --git a/pyglotaran_examples/ex_two_datasets/project.gta b/pyglotaran_examples/ex_two_datasets/project.gta new file mode 100644 index 0000000..91a562e --- /dev/null +++ b/pyglotaran_examples/ex_two_datasets/project.gta @@ -0,0 +1 @@ +version: 0.6.0.dev0 diff --git a/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/initial_parameters.csv b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/initial_parameters.csv new file mode 100644 index 0000000..e78a41e --- /dev/null +++ b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/initial_parameters.csv @@ -0,0 +1,14 @@ +label,value,expression,minimum,maximum,non-negative,vary,standard-error +inputs.1,0.5,None,-inf,inf,True,False,None +inputs.2,0.251,None,-inf,inf,True,True,None +inputs.3,0.252,None,-inf,inf,True,True,None +inputs.7,0.21,None,-inf,inf,True,True,None +inputs.8,0.22,None,-inf,inf,True,True,None +scale.1,1.0,None,-inf,inf,False,False,None +scale.2,1.2,None,-inf,inf,False,True,None +rates.k1,0.199,None,-inf,inf,True,True,None +rates.k2,0.5,None,-inf,inf,True,True,None +rates.k3,1.1,None,-inf,inf,True,True,None +irf.center,0.5,None,-inf,inf,False,True,None +irf.width,0.1,None,-inf,inf,False,True,None +area.1,1.0,None,-inf,inf,False,False,None diff --git a/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/model.yml b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/model.yml new file mode 100644 index 0000000..6a62ea2 --- /dev/null +++ b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/model.yml @@ -0,0 +1,79 @@ +default_megacomplex: decay +dataset_groups: + default: + residual_function: variable_projection + link_clp: null +clp_area_penalties: +- source: s1 + source_intervals: [[300, 3000]] + target: s2 + target_intervals: [[300, 3000]] + parameter: area.1 + weight: 0.1 +- source: s1 + source_intervals: [[300, 3000]] + target: s3 + target_intervals: [[300, 3000]] + parameter: area.1 + weight: 0.1 +k_matrix: + km1: + matrix: + (s1, s1): rates.k1 + (s2, s2): rates.k2 + (s3, s3): rates.k3 +initial_concentration: + input1: + compartments: [s1, s2, s3] + parameters: + - inputs.1 + - inputs.2 + - inputs.3 + exclude_from_normalize: &id001 [] + input2: + compartments: [s1, s2, s3] + parameters: + - inputs.1 + - inputs.7 + - inputs.8 + exclude_from_normalize: *id001 +irf: + irf1: + type: spectral-multi-gaussian + center: + - irf.center + width: + - irf.width + normalize: true + backsweep: false + center_dispersion_coefficients: [] + width_dispersion_coefficients: [] + model_dispersion_with_wavenumber: false + irf1_no_dispersion: + type: spectral-multi-gaussian + center: + - irf.center + width: + - irf.width + normalize: true + backsweep: false + center_dispersion_coefficients: [] + width_dispersion_coefficients: [] + model_dispersion_with_wavenumber: false +megacomplex: + complex1: + dimension: time + k_matrix: [km1] +dataset: + data1: + group: default + megacomplex: [complex1] + scale: scale.1 + initial_concentration: input1 + irf: irf1 + data2: + group: default + megacomplex: [complex1] + scale: scale.2 + initial_concentration: input2 + irf: irf1 diff --git a/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/optimized_parameters.csv b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/optimized_parameters.csv new file mode 100644 index 0000000..3bb6539 --- /dev/null +++ b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/optimized_parameters.csv @@ -0,0 +1,14 @@ +label,value,expression,minimum,maximum,non-negative,vary,standard-error +inputs.1,0.5,None,-inf,inf,True,False,None +inputs.2,0.3241735606305694,None,-inf,inf,True,True,0.006016512068269458 +inputs.3,0.6637030039362178,None,-inf,inf,True,True,0.0019604282258593145 +inputs.7,0.07199305634408268,None,-inf,inf,True,True,0.007473183032103718 +inputs.8,0.28038519367032166,None,-inf,inf,True,True,0.001703415408630161 +scale.1,1.0,None,-inf,inf,False,False,None +scale.2,1.0988429227695649,None,-inf,inf,False,True,5.0687678682918585e-05 +rates.k1,0.2609087519506281,None,-inf,inf,True,True,0.0003594210205855631 +rates.k2,1.1764960957874322,None,-inf,inf,True,True,0.0018332582913621488 +rates.k3,0.6161191387338244,None,-inf,inf,True,True,0.001294924541886501 +irf.center,0.3999993625795483,None,-inf,inf,False,True,5.5115045961994905e-06 +irf.width,0.0599642034148812,None,-inf,inf,False,True,7.46734564090631e-06 +area.1,1.0,None,-inf,inf,False,False,None diff --git a/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/parameter_history.csv b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/parameter_history.csv new file mode 100644 index 0000000..c245a11 --- /dev/null +++ b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/parameter_history.csv @@ -0,0 +1,147 @@ +,inputs.1,inputs.2,inputs.3,inputs.7,inputs.8,scale.1,scale.2,rates.k1,rates.k2,rates.k3,irf.center,irf.width,area.1 +0,-0.6931471805599453,-1.3823023398503531,-1.3783261914707137,-1.5606477482646683,-1.5141277326297755,1.0,1.2,-1.6144504542576446,-0.6931471805599453,0.09531017980432493,0.5,0.1,1.0 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| 10 | +| Number of datapoints | 51104 | +| Degrees of freedom | 51094 | +| Chi Square | 4.35e+02 | +| Reduced Chi Square | 8.52e-03 | +| Root Mean Square Error (RMSE) | 9.23e-02 | +| RMSE additional penalty | [array([0.93214608, 0.34676102])] | + +| RMSE (per dataset) | weighted | unweighted | +|----------------------|------------|--------------| +| 1.data1: | 9.26e-02 | 9.26e-02 | +| 2.data2: | 9.18e-02 | 9.18e-02 | + +# Model + +_Megacomplex Types_: decay + +## Dataset Groups + +* **default**: + * *Label*: default + * *residual_function*: variable_projection + * *link_clp*: None + +## Clp Area Penalties + +* + * *Source*: s1 + * *Source Intervals*: + * [300, 3000] + * *Target*: s2 + * *Target Intervals*: + * [300, 3000] + * *Parameter*: area.1(1.00e+00, fixed) + * *Weight*: 0.1 + +* + * *Source*: s1 + * *Source Intervals*: + * [300, 3000] + * *Target*: s3 + * *Target Intervals*: + * [300, 3000] + * *Parameter*: area.1(1.00e+00, fixed) + * *Weight*: 0.1 + + +## K Matrix + +* **km1**: + * *Label*: km1 + * *Matrix*: + * ('s1', 's1'): rates.k1(2.61e-01±3.59e-04, initial: 1.99e-01) + * ('s2', 's2'): rates.k2(1.18e+00±1.83e-03, initial: 5.00e-01) + * ('s3', 's3'): rates.k3(6.16e-01±1.29e-03, initial: 1.10e+00) + + +## Initial Concentration + +* **input1**: + * *Label*: input1 + * *Compartments*: + * s1 + * s2 + * s3 + * *Parameters*: + * inputs.1(5.00e-01, fixed) + * inputs.2(3.24e-01±6.02e-03, initial: 2.51e-01) + * inputs.3(6.64e-01±1.96e-03, initial: 2.52e-01) + * *Exclude From Normalize*: + +* **input2**: + * *Label*: input2 + * *Compartments*: + * s1 + * s2 + * s3 + * *Parameters*: + * inputs.1(5.00e-01, fixed) + * inputs.7(7.20e-02±7.47e-03, initial: 2.10e-01) + * inputs.8(2.80e-01±1.70e-03, initial: 2.20e-01) + * *Exclude From Normalize*: + + +## Irf + +* **irf1** (spectral-multi-gaussian): + * *Label*: irf1 + * *Type*: spectral-multi-gaussian + * *Center*: + * irf.center(4.00e-01±5.51e-06, initial: 5.00e-01) + * *Width*: + * irf.width(6.00e-02±7.47e-06, initial: 1.00e-01) + * *Normalize*: True + * *Backsweep*: False + * *Center Dispersion Coefficients*: + * *Width Dispersion Coefficients*: + * *Model Dispersion With Wavenumber*: False + +* **irf1_no_dispersion** (spectral-multi-gaussian): + * *Label*: irf1_no_dispersion + * *Type*: spectral-multi-gaussian + * *Center*: + * irf.center(4.00e-01±5.51e-06, initial: 5.00e-01) + * *Width*: + * irf.width(6.00e-02±7.47e-06, initial: 1.00e-01) + * *Normalize*: True + * *Backsweep*: False + * *Center Dispersion Coefficients*: + * *Width Dispersion Coefficients*: + * *Model Dispersion With Wavenumber*: False + + +## Megacomplex + +* **complex1** (None): + * *Label*: complex1 + * *Dimension*: time + * *K Matrix*: + * km1 + + +## Dataset + +* **data1**: + * *Label*: data1 + * *Group*: default + * *Megacomplex*: + * complex1 + * *Scale*: scale.1(1.00e+00, fixed) + * *Initial Concentration*: input1 + * *Irf*: irf1 + +* **data2**: + * *Label*: data2 + * *Group*: default + * *Megacomplex*: + * complex1 + * *Scale*: scale.2(1.10e+00±5.07e-05, initial: 1.20e+00) + * *Initial Concentration*: input2 + * *Irf*: irf1 + + diff --git a/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/result.yml b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/result.yml new file mode 100644 index 0000000..92f26d8 --- /dev/null +++ b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/result.yml @@ -0,0 +1,30 @@ +number_of_function_evaluations: 15 +success: true +termination_reason: The maximum number of function evaluations is exceeded. +glotaran_version: 0.6.0.dev0 +free_parameter_labels: +- inputs.2 +- inputs.3 +- inputs.7 +- inputs.8 +- scale.2 +- rates.k1 +- rates.k2 +- rates.k3 +- irf.center +- irf.width +scheme: scheme.yml +initial_parameters: initial_parameters.csv +optimized_parameters: optimized_parameters.csv +parameter_history: parameter_history.csv +data: + data1: data1.nc + data2: data2.nc +chi_square: 435.18971422848375 +degrees_of_freedom: 51094 +number_of_data_points: 51104 +number_of_jacobian_evaluations: 13 +number_of_variables: 10 +optimality: 18395.41689240259 +reduced_chi_square: 0.00851743285373006 +root_mean_square_error: 0.09228993907100633 diff --git a/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/scheme.yml b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/scheme.yml new file mode 100644 index 0000000..535d062 --- /dev/null +++ b/pyglotaran_examples/ex_two_datasets/results/result_ex_two_datasets/scheme.yml @@ -0,0 +1,13 @@ +model: model.yml +parameters: initial_parameters.csv +data: + data1: ../../data/data1.ascii + data2: ../../data/data2.ascii +clp_link_tolerance: 0.0 +maximum_number_function_evaluations: 15 +add_svd: true +ftol: 1e-08 +gtol: 1e-08 +xtol: 1e-08 +optimization_method: TrustRegionReflection +result_path: null