Managing data from numerical simulations

This code example

  1. sets up the data model

  2. runs simulations

  3. stores the simulation parameters and results into CaosDB

  4. retrieves the parameters for interesting results.

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"""
Run a simulation and store the values into CaosDB.

>>> main()              # doctest: +ELLIPSIS
These distances resulted in small x,y, values:
[...]
"""

import numpy as np
import scipy.integrate
import caosdb as db
from caosadvancedtools.table_converter import to_table


def setup_caosdb():
    """Create the data model and insert it into CaosDB

    The data model consists of the following RecordTypes:

    Software
      with author and revision.

    SoftwareRun
      A specific run of the sofware, with input parameters, time of completion and a result.

    State
      An aggregate of x,y,z values.

    Parameters
      In this case the x,y,z initial values before the integration, so this is just a state.

    Result
      The x,y,z values at the end of the software run, the final state.

    The data model of course also contains the corresponding properties for these RecordTypes.
    """

    cont = db.Container()  # Container to insert all Entities at once into CaosDB
    # create Properties
    cont.append(db.Property("x", datatype=db.DOUBLE))
    cont.append(db.Property("y", datatype=db.DOUBLE))
    cont.append(db.Property("z", datatype=db.DOUBLE))
    cont.append(db.Property("completed", datatype=db.DATETIME))
    cont.append(db.Property("author", datatype=db.TEXT))
    cont.append(db.Property("revision", datatype=db.TEXT))
    # create RecordTypes
    cont.append(db.RecordType("Software").add_property("author").add_property("revision"))
    cont.append(db.RecordType("State").add_property("x", importance=db.OBLIGATORY)
                .add_property("y").add_property("z"))
    cont.append(db.RecordType("Parameters").add_parent("State", inheritance=db.ALL))
    cont.append(db.RecordType("Result").add_parent("State", inheritance=db.RECOMMENDED))
    cont.append(db.RecordType("SoftwareRun").add_property("Software").add_property("Parameters")
                .add_property("completed").add_property("Result"))
    cont.insert()  # actually insert the Entities


def simulations(n, t_max):
    """Run the simulations.

    Parameters
    ----------
    n : int
      The number of runs.

    t_max : float
      The maximum time of integration.
    """

    software = (db.Record("simulator").add_parent("Software")
                .add_property("author", value="IndiScale GmbH")
                .add_property("revision", value="1234CDEF89AB"))
    software.insert()
    for i in range(n):
        # Get the parameters and result
        initial, result = run_simulation(run=i, t_max=t_max)

        # Prepare CaosDB insertion
        run = db.Record().add_parent("SoftwareRun").add_property("Software", value=software.id)
        parameters = (db.Record().add_parent("Parameters").add_property("x", initial[0])
                      .add_property("y", initial[1]).add_property("z", initial[2]))
        result_record = (db.Record().add_parent("Result").add_property("x", result[0])
                         .add_property("y", result[1]).add_property("z", result[2]))
        run.add_property("Parameters", value=parameters).add_property("Result", value=result_record)
        cont = db.Container()
        cont.extend([run, parameters, result_record])
        cont.insert()           # Insert everything of this run into CaosDB.


def run_simulation(run, t_max):
    """Integrate the Rössler attractor from random initial values."""
    a, b, c = (0.1, 0.1, 14)

    def diff(t, x):
        diff = np.array([-x[1] - x[2],
                         x[0] + a * x[1],
                         b + x[2] * (x[0] - c)])
        return diff

    x0 = np.random.uniform(-100, 100, 3)

    result = scipy.integrate.solve_ivp(diff, [0, t_max], x0)
    x = result.y[:, -1]
    return (x0, x)


def analyze():
    """Find the initial conditions which produce the smalles x,y values after the given time."""
    distance = 5
    data = db.execute_query("""SELECT Parameters, Result FROM RECORD SoftwareRun WITH
        (((Result.x < {dist}) AND (Result.x > -{dist}))
        AND (Result.y < {dist})) AND Result.y > -{dist}""".format(dist=distance))
    dataframe = to_table(data)  # Convert into a Pandas DataFrame

    parameters = db.Container().extend([db.Record(id=id) for id in dataframe.Parameters]).retrieve()

    initial_distances = [np.linalg.norm([p.get_property(dim).value for dim in ["x", "y", "z"]])
                         for p in parameters]

    print("These distances resulted in small x,y, values:\n{}".format(initial_distances))


def main():
    # 1. Set up the data model
    setup_caosdb()

    # 2. Run simulations
    simulations(n=200, t_max=5)

    # 3. Find initial conditions with interesting results
    analyze()


if __name__ == '__main__':
    main()