public void CalculateScore_WhenSpectrumHasNoFragments_ReturnsZero()
{
// Arrange
var calculator = new Scorer();
// Act
var score = calculator.Score(new List<Tuple<double, double>>(), Enumerable.Empty<Tuple<double, double, double>>(), 100.0);
// Assert
Assert.That(score, Is.EqualTo(0));
}
public void CalculateScore_WhenThereAreNoMatchedFragments_ReturnsZero()
{
// Arrange
var calculator = new Scorer();
// Act
var score = calculator.Score(
new List<Tuple<double, double>> {Tuple.Create(20.0, 100.0)},
Enumerable.Empty<Tuple<double, double, double>>(),
100.0);
// Assert
Assert.That(score, Is.EqualTo(0));
}
public void CalculateScore_SomeFragmentsAreMatched_AndSomeBondEnergyIsLost_TakesIntoAccountBondEnergyLoss()
{
// Arrange
var calculator = new Scorer();
// Act
var score = calculator.Score(
new List<Tuple<double, double>> {Tuple.Create(20.0, 100.0), Tuple.Create(50.0, 200.0)},
new List<Tuple<double, double, double>> {Tuple.Create(20.0, 100.0, 10.0)},
100.0
);
// Assert
Assert.That(score, Is.EqualTo(3.64622371006963).Within(delta));
}
public void CalculateScore_SomeFragmentsAreMatched_AndNoBondEnergyIsLost_ReturnsProportionOfWeightedIntensityMatched()
{
// Arrange
var calculator = new Scorer();
// Act
var score = calculator.Score(
new List<Tuple<double, double>> {Tuple.Create(20.0, 100.0), Tuple.Create(50.0, 200.0)},
new List<Tuple<double, double, double>> {Tuple.Create(20.0, 100.0, 0.0)},
100.0
);
// Assert
Assert.That(score, Is.EqualTo(4.05135967785514).Within(delta));
}
public void CalculateScore_AllFragmentsAreMatched_AndNoBondEnergyIsLost_ReturnsOneHundred()
{
// Arrange
var calculator = new Scorer();
// Act
var score = calculator.Score(
new List<Tuple<double, double>> {Tuple.Create(20.0, 100.0)},
new List<Tuple<double, double, double>> {Tuple.Create(20.0, 100.0, 0.0)},
100.0
);
// Assert
Assert.That(score, Is.EqualTo(100));
}
public void CalculateScore_SomeFragmentsAreMatched_AndSomeBondEnergyIsLost_AndHasSomeHydrogenPenalty_TakesIntoAccountBondEnergyLossAndHydrogenPenalty()
{
// Arrange
var calculator = new Scorer();
// Act
var score = calculator.Score(
new List<Tuple<double, double>> {Tuple.Create(20.0, 100.0), Tuple.Create(50.0, 200.0)},
new List<Tuple<double, double, double>> {Tuple.Create(20.0, 100.0, 15.0)},
100.0
);
// Assert
Assert.That(score, Is.EqualTo(3.44365572617687).Within(delta));
}
public void CalculateScore_WhenTwoCompoundsMatchSameFragments_OneWithLowerTotalBondEnergyGetsHigherScore()
{
// Arrange
var calculator = new Scorer();
var spectrum = new List<Tuple<double, double>> {Tuple.Create(20.0, 100.0), Tuple.Create(50.0, 200.0)};
var fragments1 = new List<Tuple<double, double, double>> {Tuple.Create(20.0, 100.0, 15.0)};
var fragments2 = new List<Tuple<double, double, double>> {Tuple.Create(20.0, 100.0, 20.0)};
// Act
var score1 = calculator.Score(spectrum, fragments1, 100.0);
var score2 = calculator.Score(spectrum, fragments2, 100.0);
// Assert
Assert.That(score1, Is.GreaterThan(score2));
}
public void CalculateScore_SomeFragmentsAreMatched_AndSumOfBondEnergyAndHydrogenPenaltyIsGreaterThanTotalBondEnergyForSomePeaks_OnlyConsidersGoodPeaks()
{
// Arrange
var calculator = new Scorer();
// Act
var score = calculator.Score(
new List<Tuple<double, double>> {Tuple.Create(20.0, 100.0), Tuple.Create(50.0, 200.0)},
new List<Tuple<double, double, double>> {Tuple.Create(20.0, 100.0, 115.0), Tuple.Create(50.0, 200.0, 0.0)},
100.0
);
// Assert
Assert.That(score, Is.EqualTo(95.9486403221449).Within(delta));
}
public void CalculateScore_SomeFragmentsAreMatched_AndSumOfBondEnergyAndHydrogenPenaltyIsGreaterThanTotalBondEnergy_ReturnsScoreOfZero()
{
// Arrange
var calculator = new Scorer();
// Act
var score = calculator.Score(
new List<Tuple<double, double>> {Tuple.Create(20.0, 100.0), Tuple.Create(50.0, 200.0)},
new List<Tuple<double, double, double>> {Tuple.Create(20.0, 100.0, 115.0)},
100.0
);
// Assert
Assert.That(score, Is.EqualTo(0));
}