public void TestDefault()
{
var rule = new IsotopePatternRule();
var objects = rule.Parameters;
Assert.IsNull(objects[0]);
}
public override void TestValidate_IMolecularFormula()
{
var formula = new MolecularFormula();
formula.Add(ifac.GetMajorIsotope("C"), 5);
formula.Add(ifac.GetMajorIsotope("H"), 13);
formula.Add(ifac.GetMajorIsotope("N"), 2);
formula.Add(ifac.GetMajorIsotope("O"), 2);
formula.Charge = 0;
// experimental results
var spectrum = new List <double[]>
{
new double[] { 133.0977, 100.00 },
new double[] { 134.09475, 0.6 },
new double[] { 134.1010, 5.4 }
};
var rule = new IsotopePatternRule();
var parameters = new object[2];
parameters[0] = spectrum;
parameters[1] = 0.001;
rule.Parameters = parameters;
Assert.AreEqual(0.9433, rule.Validate(formula), 0.001);
}
public void TestSetParameters()
{
var rule = new IsotopePatternRule();
var parameters = new object[2];
parameters[0] = new List <double[]>();
parameters[1] = 0.0001;
rule.Parameters = parameters;
var objects = rule.Parameters;
Assert.IsNotNull(objects[0]);
Assert.AreEqual(2, objects.Count);
}
protected override IRule GetRule()
{
var spectrum = new List <double[]>
{
new double[] { 133.0977, 100.00 },
new double[] { 134.09475, 0.6 },
new double[] { 134.1010, 5.4 }
};
var parameters = new object[2];
parameters[0] = spectrum;
parameters[1] = 0.001;
var rule = new IsotopePatternRule {
Parameters = parameters
};
return(rule);
}
public void TestValidBromine()
{
var spectrum = new List <double[]>
{
new double[] { 157.8367, 51.399 },
new double[] { 159.8346, 100.00 },
new double[] { 161.8326, 48.639 }
};
var rule = new IsotopePatternRule();
var parameters = new object[2];
parameters[0] = spectrum;
parameters[1] = 0.001;
rule.Parameters = parameters;
var formula = new MolecularFormula();
formula.Add(ifac.GetMajorIsotope("C"), 2);
formula.Add(ifac.GetMajorIsotope("Br"), 2);
formula.Charge = 0;
Assert.AreEqual(0.0, rule.Validate(formula), 0.0001);
}
public void TestIsotopePatternRule()
{
var rule = new IsotopePatternRule();
Assert.IsNotNull(rule);
}