3. Run Simulations

Running scenarios can be divided into three steps:

1. Creating the ScenarioConfiguration objects,
2. Creating the Scenario objects from configurations,
3. Running the scenarios.

Creating ScenarioConfiguration objects

A ScenarioConfiguration object holds all information about a scenario that is defined in the Excel files. Though it is possible to create an empty ScenarioConfiguration and populate it by hand, we usually want to create scenario configurations from the Excel files by calling the readScenarioConfigurationFromExcel() function. A ScenarioConfiguration is based on the ProjectConfiguration, which has to be provided as an argument to the function. To create the configuration for the ‘TestScenario’ scenario defined in the Scenarios.xlsx file, we call:

# Create `ScenarioConfiguration` objects from excel files
scenarioConfigurations <- readScenarioConfigurationFromExcel(
  scenarioNames = "TestScenario",
  projectConfiguration = projectConfiguration
)

#> ScenarioConfiguration: 
#>    Model file name: Aciclovir.pkml 
#>    Scenario name: TestScenario 
#>    Parameters sheets: Global 
#>    Individual Id: Indiv1 
#>    Population Id: NULL 
#>    Read population from csv file: FALSE 
#>    Application protocol: Aciclovir_iv_250mg 
#>    Simulation time intervals: NULL 
#>      Interval: 1 
#>        Start: 0 
#>        End: 24 
#>        Resolution: 60 
#>    Simulation time intervals unit: h 
#>    Simulate steady-state: FALSE 
#>    Steady-state time: 1000

Alternatively, we can create configurations for all scenarios defined in the Scenarios.xlsx by calling readScenarioConfigurationFromExcel(projectConfiguration = projectConfiguration) without specifying the scenarios’ names.

Creating Scenario objects from configurations

Once all scenario configurations are set up, Scenario objects can be created from them. A Scenario object contains the fully parametrized simulation, the Population object in case of a population simulation, the underlying ScenarioConfiguration object, and the list of all user-defined parameters.

During the model development/fitting phase, you might want to test parameter values before storing them in the Parameters Excel files. You can define the paths of the test parameters, their values, and the units in the TestParameters file and pass them as customParams argument to the createScenarios() function.

# Create `Scenario` objects from `ScenarioConfiguration` objects
scenarios <- createScenarios(scenarioConfigurations)

You can view the final parametrization that is applied to the simulation by calling the finalCustomParams property:

scenarios$TestScenario$finalCustomParams
#> $paths
#> [1] "Organism|Liver|EHC continuous fraction"                           
#> [2] "Organism|Kidney|GFR"                                              
#> [3] "Applications|IV 250mg 10min|Application_1|ProtocolSchemaItem|Dose"
#> 
#> $values
#> [1]   1  90 250
#> 
#> $units
#> [1] ""       "ml/min" "mg"

Running scenarios

Once the Scenario objects are created, they can be simulated by calling the runScenarios() function. The output of this function is a named list, where the names are scenario names, and the values are the lists of simulations, SimulatioResults produced by running the simulation, the output values of the SimulationResults, and the population if the scenario is a population simulation.

simulatedScenariosResults <- runScenarios(
  scenarios = scenarios
)

# Each simulation is stored separately inside the simulatedScenariosResults
names(simulatedScenariosResults)

# Each simulation can be accessed using its name
simulatedScenariosResults$TestScenario$simulation

# Of course, it contains simulated results as dataframe
head(simulatedScenariosResults$TestScenario$outputValues$data)

# It also contains dataframe's metadata
head(simulatedScenariosResults$TestScenario$outputValues$metaData)
#> [1] "TestScenario"
#> Simulation: 
#>    Name: Vergin 1995 IV 
#>    Source file: C:/Users/Felix/AppData/Local/Temp/RtmpAjxusP/temp_libpatha3841f87f33/esqlabsR/extdata/examples/TestProject/Models/Simulations/Aciclovir.pkml 
#>   IndividualId Time
#> 1            0    0
#> 2            0    1
#> 3            0    2
#> 4            0    3
#> 5            0    4
#> 6            0    5
#>   Organism|PeripheralVenousBlood|Aciclovir|Plasma (Peripheral Venous Blood)
#> 1                                                                  0.000000
#> 2                                                                  2.712788
#> 3                                                                  7.829937
#> 4                                                                 13.106768
#> 5                                                                 18.253172
#> 6                                                                 23.233723
#> $`Organism|PeripheralVenousBlood|Aciclovir|Plasma (Peripheral Venous Blood)`
#> $`Organism|PeripheralVenousBlood|Aciclovir|Plasma (Peripheral Venous Blood)`$unit
#> [1] "µmol/l"
#> 
#> $`Organism|PeripheralVenousBlood|Aciclovir|Plasma (Peripheral Venous Blood)`$dimension
#> [1] "Concentration (molar)"
#> 
#> 
#> $Time
#> $Time$unit
#> [1] "min"
#> 
#> $Time$dimension
#> [1] "Time"

It is a good idea to store simulation results as *.csv along with simulations as .*pkml and, optionally, the applied population as *.csv file and load them for further processing to avoid re-simulating every time, e.g., a change to a figure showing the simulation results is required. The convenient function for saving the results of a scenario run is saveScenarioResults. Then, you will be able to restore the results using loadScenarioResults.

Now that the results have been generated, you can proceed to the next step in the vignette("esqlabsR-plot-results").