test_LogicalEntityMeanSquareDisplacement.py

import pytest
 
from MPCDAnalysis.LogicalEntityMeanSquareDisplacement \
    import LogicalEntityMeanSquareDisplacement
 
def test___init__():
    import os
    dataPath = os.path.dirname(os.path.abspath(__file__))
    dataPath += "/data/"
 
    with pytest.raises(TypeError):
        LogicalEntityMeanSquareDisplacement(0)
 
    with pytest.raises(ValueError):
        LogicalEntityMeanSquareDisplacement(dataPath + "nonexistent")
 
    with pytest.raises(ValueError):
        LogicalEntityMeanSquareDisplacement([])
 
 
def test_referenceData():
    import os
    dataPath = os.path.dirname(os.path.abspath(__file__))
    dataPath += "/data/test_LogicalEntityMeanSquareDisplacement/"
 
    runPath1 = dataPath + "run1"
    runPath2 = dataPath + "run2"
 
    expectedPath1 = dataPath + "expected1"
    expectedPath2 = dataPath + "expected2"
    expectedPath12 = dataPath + "expected12"
 
 
    msd1 = LogicalEntityMeanSquareDisplacement(runPath1)
    msd2 = LogicalEntityMeanSquareDisplacement(runPath2)
    msd12 = LogicalEntityMeanSquareDisplacement([runPath1, runPath2])
 
    assert msd1.getMaximumMeasurementTime() == 1000
    assert msd2.getMaximumMeasurementTime() == 1000
    assert msd12.getMaximumMeasurementTime() == 1000
 
    results1 = {}
    for deltaT in range(1, msd1.getMaximumMeasurementTime() + 1):
        results1[deltaT] = msd1.getMeanSquareDisplacement(deltaT)
    results2 = {}
    for deltaT in range(1, msd2.getMaximumMeasurementTime() + 1):
        results2[deltaT] = msd2.getMeanSquareDisplacement(deltaT)
    results12 = {}
    for deltaT in range(1, msd12.getMaximumMeasurementTime() + 1):
        results12[deltaT] = msd12.getMeanSquareDisplacement(deltaT)
 
 
    import pickle
 
    #to create the files containing expeted values:
    #with open(expectedPath1, "wb") as f:
    #   pickle.dump(results1, f)
    #with open(expectedPath2, "wb") as f:
    #   pickle.dump(results2, f)
    #with open(expectedPath12, "wb") as f:
    #   pickle.dump(results12, f)
 
    with open(expectedPath1, "rb") as f:
        expected1 = pickle.load(f)
    with open(expectedPath2, "rb") as f:
        expected2 = pickle.load(f)
    with open(expectedPath12, "rb") as f:
        expected12 = pickle.load(f)
 
 
    assert expected1 == results1
    assert expected2 == results2
    assert expected12 == results12