Release 0.1.20

Author: dilpath

CHANGELOG.md

@@ -2,6 +2,13 @@
 
 ## 0.1 series
 
+### 0.1.20
+
+* Visualization: plot additional simulation points (not only at measurements) (#62), bugfix (#68)
+* Documentation: visualization, observables, simulation, Sphinx fixes (#67)
+* Lint: ensure valid parameter IDs in observable and noise parameters (#69)
+* Convenience method for quick export of a PEtab problem to files (#71)
+
 ### 0.1.19
 
 * Visualization: refactoring (#58) including various bug fixes

doc/conf.py

@@ -9,6 +9,14 @@
 import sys
 import warnings
 
+# Sphinx autosummary does not handle well submodules and functions with
+#  identical names if the function is part of __all__ of the parent module.
+#  This is way, we get autosummary to create the submodule documentation:
+import petab
+from petab.visualize.plot_data_and_simulation import plot_data_and_simulation
+petab.visualize.plot_data_and_simulation = \
+    sys.modules['petab.visualize.plot_data_and_simulation']
+
 # -- Path setup --------------------------------------------------------------
 
 # If extensions (or modules to document with autodoc) are in another directory,

doc/example/example_Isensee/Isensee_visualizationSpecification.tsv

@@ -30,6 +30,6 @@ plot4	JI09_151102_Drg421_418_Age	LinePlot	MeanAndSD	JI09_151102_Drg421_418_Age__
 plot5	JI09_160126_Drg449_444_CycNuc	BarPlot	MeanAndSD	JI09_160126_Drg449_444_CycNuc__ctrl	condition	0	Condition	pRII_Western	0	pRII_Western	Ctrl	lin	lin
 plot5	JI09_160126_Drg449_444_CycNuc	BarPlot	MeanAndSD	JI09_160126_Drg449_444_CycNuc__Fsk10_and_IBMX100	condition	0	Condition	pRII_Western	0	pRII_Western	IBMX(100)/Fsk(10)	lin	lin
 plot5	JI09_160126_Drg449_444_CycNuc	BarPlot	MeanAndSD	JI09_160126_Drg449_444_CycNuc__Sp8_Br_cAMPS_AM10	condition	0	Condition	pRII_Western	0	pRII_Western	Sp8-Br-cAMPS-AM(10)	lin	lin
-plot6	JI09_160201_Drg453-452_CycNuc	LinePlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__ctrl	time	0	Time [min]	Calpha_Microscopy	0	Calpha_Microscopy	Ctrl	lin	lin
-plot6	JI09_160201_Drg453-452_CycNuc	LinePlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__Fsk	time	0	Time [min]	Calpha_Microscopy	0	Calpha_Microscopy	Fsk(10)	lin	lin
-plot6	JI09_160201_Drg453-452_CycNuc	LinePlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__Sp8_Br_cAMPS_AM	time	0	Time [min]	Calpha_Microscopy	0	Calpha_Microscopy	Sp8-Br-cAMPS-AM(10)	lin	lin
+plot6	JI09_160201_Drg453-452_CycNuc	ScatterPlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__ctrl	time	0	Time [min]	Calpha_Microscopy	0	Calpha_Microscopy	Ctrl	lin	lin
+plot6	JI09_160201_Drg453-452_CycNuc	ScatterPlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__Fsk	time	0	Time [min]	Calpha_Microscopy	0	Calpha_Microscopy	Fsk(10)	lin	lin
+plot6	JI09_160201_Drg453-452_CycNuc	ScatterPlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__Sp8_Br_cAMPS_AM	time	0	Time [min]	Calpha_Microscopy	0	Calpha_Microscopy	Sp8-Br-cAMPS-AM(10)	lin	lin

doc/example/example_Isensee/Isensee_visualizationSpecification_replicates.tsv

@@ -0,0 +1,15 @@
+plotId	plotName	plotTypeSimulation	plotTypeData	datasetId	xValues	xOffset	yValues	yOffset	yLabel	legendEntry	xScale	yScale
+plot1	JI09_150302_Drg345_343_CycNuc	LinePlot	MeanAndSD	JI09_150302_Drg345_343_CycNuc__4_ABnOH_and_ctrl	fourABnOH_incubation_time	0	pRII_Microscopy	0	pRII_Microscopy	4-ABnOH/Ctrl	lin	lin
+plot1	JI09_150302_Drg345_343_CycNuc	LinePlot	MeanAndSD	JI09_150302_Drg345_343_CycNuc__4_ABnOH_and_Fsk	fourABnOH_incubation_time	0	pRII_Microscopy	0	pRII_Microscopy	4-ABnOH/Fsk(10)	lin	lin
+plot1	JI09_150302_Drg345_343_CycNuc	LinePlot	MeanAndSD	JI09_150302_Drg345_343_CycNuc__Rp_cAMPS_pAB_and_ctrl	Rp_cAMPS_pAB_incubation_time	0	pRII_Microscopy	0	pRII_Microscopy	Rp-cAMPS-pAB/Ctrl	lin	lin
+plot1	JI09_150302_Drg345_343_CycNuc	LinePlot	MeanAndSD	JI09_150302_Drg345_343_CycNuc__Rp_cAMPS_pAB_and_ctrl	Rp_cAMPS_pAB_incubation_time	0	pRII_Microscopy	0	pRII_Microscopy	Rp-cAMPS-pAB/Fsk(10)	lin	lin
+plot2	JI09_150302_Drg345_343_CycNuc	LinePlot	replicate	JI09_150302_Drg345_343_CycNuc__4_ABnOH_and_ctrl	fourABnOH_incubation_time	0	pRII_Microscopy	0	pRII_Microscopy	4-ABnOH/Ctrl	lin	lin
+plot2	JI09_150302_Drg345_343_CycNuc	LinePlot	replicate	JI09_150302_Drg345_343_CycNuc__4_ABnOH_and_Fsk	fourABnOH_incubation_time	0	pRII_Microscopy	0	pRII_Microscopy	4-ABnOH/Fsk(10)	lin	lin
+plot2	JI09_150302_Drg345_343_CycNuc	LinePlot	replicate	JI09_150302_Drg345_343_CycNuc__Rp_cAMPS_pAB_and_ctrl	Rp_cAMPS_pAB_incubation_time	0	pRII_Microscopy	0	pRII_Microscopy	Rp-cAMPS-pAB/Ctrl	lin	lin
+plot2	JI09_150302_Drg345_343_CycNuc	LinePlot	replicate	JI09_150302_Drg345_343_CycNuc__Rp_cAMPS_pAB_and_ctrl	Rp_cAMPS_pAB_incubation_time	0	pRII_Microscopy	0	pRII_Microscopy	Rp-cAMPS-pAB/Fsk(10)	lin	lin
+plot3	JI09_160201_Drg453-452_CycNuc	LinePlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__ctrl	time	0	Calpha_Microscopy	0	Calpha_Microscopy	Ctrl	lin	lin
+plot3	JI09_160201_Drg453-452_CycNuc	LinePlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__Fsk	time	0	Calpha_Microscopy	0	Calpha_Microscopy	Fsk(10)	lin	lin
+plot3	JI09_160201_Drg453-452_CycNuc	LinePlot	MeanAndSD	JI09_160201_Drg453-452_CycNuc__Sp8_Br_cAMPS_AM	time	0	Calpha_Microscopy	0	Calpha_Microscopy	Sp8-Br-cAMPS-AM(10)	lin	lin
+plot4	JI09_160201_Drg453-452_CycNuc	LinePlot	replicate	JI09_160201_Drg453-452_CycNuc__ctrl	time	0	Calpha_Microscopy	0	Calpha_Microscopy	Ctrl	lin	lin
+plot4	JI09_160201_Drg453-452_CycNuc	LinePlot	replicate	JI09_160201_Drg453-452_CycNuc__Fsk	time	0	Calpha_Microscopy	0	Calpha_Microscopy	Fsk(10)	lin	lin
+plot4	JI09_160201_Drg453-452_CycNuc	LinePlot	replicate	JI09_160201_Drg453-452_CycNuc__Sp8_Br_cAMPS_AM	time	0	Calpha_Microscopy	0	Calpha_Microscopy	Sp8-Br-cAMPS-AM(10)	lin	lin

doc/modules.rst

@@ -1,23 +1,27 @@
 API Reference
 =============
 
+.. automodule:: petab
+
+.. rubric:: Modules
+
 .. autosummary::
    :toctree: build/_autosummary
+   :recursive:
 
-   petab
+   petab.C
+   petab.calculate
    petab.composite_problem
-   petab.core
    petab.conditions
-   petab.C
+   petab.core
    petab.lint
    petab.measurements
+   petab.observables
    petab.parameter_mapping
    petab.parameters
    petab.problem
    petab.sampling
    petab.sbml
+   petab.simulate
+   petab.visualize
    petab.yaml
-   petab.visualize.data_overview
-   petab.visualize.helper_functions
-   petab.visualize.plot_data_and_simulation
-   petab.visualize.plotting_config

petab/C.py

@@ -5,168 +5,266 @@
 
 # MEASUREMENTS
 
+#:
 OBSERVABLE_ID = 'observableId'
+
+#:
 PREEQUILIBRATION_CONDITION_ID = 'preequilibrationConditionId'
+
+#:
 SIMULATION_CONDITION_ID = 'simulationConditionId'
+
+#:
 MEASUREMENT = 'measurement'
+
+#:
 TIME = 'time'
+
+#:
 OBSERVABLE_PARAMETERS = 'observableParameters'
+
+#:
 NOISE_PARAMETERS = 'noiseParameters'
+
+#:
 DATASET_ID = 'datasetId'
+
+#:
 REPLICATE_ID = 'replicateId'
 
+#: Mandatory columns of measurement table
 MEASUREMENT_DF_REQUIRED_COLS = [
     OBSERVABLE_ID, SIMULATION_CONDITION_ID, MEASUREMENT, TIME]
 
+#: Optional columns of measurement table
 MEASUREMENT_DF_OPTIONAL_COLS = [
     PREEQUILIBRATION_CONDITION_ID, OBSERVABLE_PARAMETERS,
     NOISE_PARAMETERS,
     DATASET_ID, REPLICATE_ID]
 
+#: Measurement table columns
 MEASUREMENT_DF_COLS = [
     MEASUREMENT_DF_REQUIRED_COLS[0], MEASUREMENT_DF_OPTIONAL_COLS[0],
     *MEASUREMENT_DF_REQUIRED_COLS[1:], *MEASUREMENT_DF_OPTIONAL_COLS[1:]]
 
 
 # PARAMETERS
 
+#:
 PARAMETER_ID = 'parameterId'
+#:
 PARAMETER_NAME = 'parameterName'
+#:
 PARAMETER_SCALE = 'parameterScale'
+#:
 LOWER_BOUND = 'lowerBound'
+#:
 UPPER_BOUND = 'upperBound'
+#:
 NOMINAL_VALUE = 'nominalValue'
+#:
 ESTIMATE = 'estimate'
+#:
 INITIALIZATION_PRIOR_TYPE = 'initializationPriorType'
+#:
 INITIALIZATION_PRIOR_PARAMETERS = 'initializationPriorParameters'
+#:
 OBJECTIVE_PRIOR_TYPE = 'objectivePriorType'
+#:
 OBJECTIVE_PRIOR_PARAMETERS = 'objectivePriorParameters'
 
+#: Mandatory columns of parameter table
 PARAMETER_DF_REQUIRED_COLS = [
     PARAMETER_ID, PARAMETER_SCALE, LOWER_BOUND, UPPER_BOUND, ESTIMATE]
 
+#: Optional columns of parameter table
 PARAMETER_DF_OPTIONAL_COLS = [
     PARAMETER_NAME, NOMINAL_VALUE,
     INITIALIZATION_PRIOR_TYPE, INITIALIZATION_PRIOR_PARAMETERS,
     OBJECTIVE_PRIOR_TYPE, OBJECTIVE_PRIOR_PARAMETERS]
 
+#: Parameter table columns
 PARAMETER_DF_COLS = [
     PARAMETER_DF_REQUIRED_COLS[0], PARAMETER_DF_OPTIONAL_COLS[0],
     *PARAMETER_DF_REQUIRED_COLS[1:], *PARAMETER_DF_OPTIONAL_COLS[1:]]
 
+#:
 INITIALIZATION = 'initialization'
+#:
 OBJECTIVE = 'objective'
 
 
 # CONDITIONS
 
+#:
 CONDITION_ID = 'conditionId'
+#:
 CONDITION_NAME = 'conditionName'
 
 
 # OBSERVABLES
 
+#:
 OBSERVABLE_NAME = 'observableName'
+#:
 OBSERVABLE_FORMULA = 'observableFormula'
+#:
 NOISE_FORMULA = 'noiseFormula'
+#:
 OBSERVABLE_TRANSFORMATION = 'observableTransformation'
+#:
 NOISE_DISTRIBUTION = 'noiseDistribution'
 
+#: Mandatory columns of observables table
 OBSERVABLE_DF_REQUIRED_COLS = [
     OBSERVABLE_ID, OBSERVABLE_FORMULA, NOISE_FORMULA]
 
+#: Optional columns of observables table
 OBSERVABLE_DF_OPTIONAL_COLS = [
     OBSERVABLE_NAME, OBSERVABLE_TRANSFORMATION, NOISE_DISTRIBUTION]
 
+#: Observables table columns
 OBSERVABLE_DF_COLS = [
     *OBSERVABLE_DF_REQUIRED_COLS, *OBSERVABLE_DF_OPTIONAL_COLS]
 
 
 # TRANSFORMATIONS
 
+#:
 LIN = 'lin'
+#:
 LOG = 'log'
+#:
 LOG10 = 'log10'
+#: Supported observable transformations
 OBSERVABLE_TRANSFORMATIONS = [LIN, LOG, LOG10]
 
 
 # NOISE MODELS
 
+#:
 UNIFORM = 'uniform'
+#:
 PARAMETER_SCALE_UNIFORM = 'parameterScaleUniform'
+#:
 NORMAL = 'normal'
+#:
 PARAMETER_SCALE_NORMAL = 'parameterScaleNormal'
+#:
 LAPLACE = 'laplace'
+#:
 PARAMETER_SCALE_LAPLACE = 'parameterScaleLaplace'
+#:
 LOG_NORMAL = 'logNormal'
+#:
 LOG_LAPLACE = 'logLaplace'
 
+#: Supported prior types
 PRIOR_TYPES = [
     UNIFORM, NORMAL, LAPLACE, LOG_NORMAL, LOG_LAPLACE,
     PARAMETER_SCALE_UNIFORM, PARAMETER_SCALE_NORMAL, PARAMETER_SCALE_LAPLACE]
 
+#: Supported noise distributions
 NOISE_MODELS = [NORMAL, LAPLACE]
 
 
 # VISUALIZATION
 
+#:
 PLOT_ID = 'plotId'
+#:
 PLOT_NAME = 'plotName'
+#:
 PLOT_TYPE_SIMULATION = 'plotTypeSimulation'
+#:
 PLOT_TYPE_DATA = 'plotTypeData'
+#:
 X_VALUES = 'xValues'
+#:
 X_OFFSET = 'xOffset'
+#:
 X_LABEL = 'xLabel'
+#:
 X_SCALE = 'xScale'
+#:
 Y_VALUES = 'yValues'
+#:
 Y_OFFSET = 'yOffset'
+#:
 Y_LABEL = 'yLabel'
+#:
 Y_SCALE = 'yScale'
+#:
 LEGEND_ENTRY = 'legendEntry'
 
+#: Mandatory columns of visualization table
 VISUALIZATION_DF_REQUIRED_COLS = [PLOT_ID]
 
+#: Optional columns of visualization table
 VISUALIZATION_DF_OPTIONAL_COLS = [
     PLOT_NAME, PLOT_TYPE_SIMULATION, PLOT_TYPE_DATA, X_VALUES, X_OFFSET,
     X_LABEL, X_SCALE, Y_VALUES, Y_OFFSET, Y_LABEL, Y_SCALE, LEGEND_ENTRY,
     DATASET_ID]
 
+#: Visualization table columns
 VISUALIZATION_DF_COLS = [
     *VISUALIZATION_DF_REQUIRED_COLS, *VISUALIZATION_DF_OPTIONAL_COLS]
 
+#: Visualization table columns that contain subplot specifications
 VISUALIZATION_DF_SUBPLOT_LEVEL_COLS = [
     PLOT_ID, PLOT_NAME, PLOT_TYPE_SIMULATION, PLOT_TYPE_DATA,
     X_LABEL, X_SCALE, Y_LABEL, Y_SCALE]
 
+#: Visualization table columns that contain single plot specifications
 VISUALIZATION_DF_SINGLE_PLOT_LEVEL_COLS = [
     X_VALUES, X_OFFSET, Y_VALUES, Y_OFFSET, LEGEND_ENTRY, DATASET_ID]
 
+#:
 LINE_PLOT = 'LinePlot'
+#:
 BAR_PLOT = 'BarPlot'
+#:
 SCATTER_PLOT = 'ScatterPlot'
+#: Supported plot types
 PLOT_TYPES_SIMULATION = [LINE_PLOT, BAR_PLOT, SCATTER_PLOT]
 
 
+#:
 MEAN_AND_SD = 'MeanAndSD'
+#:
 MEAN_AND_SEM = 'MeanAndSEM'
+#:
 REPLICATE = 'replicate'
+#:
 PROVIDED = 'provided'
+#: Supported settings for handling replicates
 PLOT_TYPES_DATA = [MEAN_AND_SD, MEAN_AND_SEM, REPLICATE, PROVIDED]
 
 
 # YAML
+#:
 FORMAT_VERSION = 'format_version'
+#:
 PARAMETER_FILE = 'parameter_file'
+#:
 PROBLEMS = 'problems'
+#:
 SBML_FILES = 'sbml_files'
+#:
 CONDITION_FILES = 'condition_files'
+#:
 MEASUREMENT_FILES = 'measurement_files'
+#:
 OBSERVABLE_FILES = 'observable_files'
+#:
 VISUALIZATION_FILES = 'visualization_files'
 
 
 # MORE
 
+#:
 SIMULATION = 'simulation'
+#:
 RESIDUAL = 'residual'
+#:
 NOISE_VALUE = 'noiseValue'

petab/__init__.py

@@ -1,4 +1,6 @@
-"""PEtab global
+"""
+PEtab global
+============
 
 Attributes:
     ENV_NUM_THREADS:
@@ -9,6 +11,7 @@
 
 ENV_NUM_THREADS = "PETAB_NUM_THREADS"
 
+from .C import *  # noqa: F403, F401, E402
 from .calculate import *  # noqa: F403, F401, E402
 from .composite_problem import *  # noqa: F403, F401, E402
 from .conditions import *  # noqa: F403, F401, E402