public void TestDefaultValidFalse()
{
IRule rule = new RDBERule();
IMolecularFormula formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("C2H4", builder);
Assert.AreEqual(1.0, rule.Validate(formula), 0.0001);
}
public void TestAnticipatedIonState_2()
{
RDBERule rule = new RDBERule();
IMolecularFormula formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("NH4", builder);
Assert.AreEqual(0.0, rule.Validate(formula), 0.0001);
}
public void Test2()
{
RDBERule rule = new RDBERule();
IMolecularFormula formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("C4H8O3S1", builder);
Assert.AreEqual(1.0, rule.Validate(formula), 0.0001);
}
public void TestValidate_IMolecularFormula_Double()
{
RDBERule rule = new RDBERule();
IMolecularFormula formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("C2H4", builder);
Assert.IsTrue(rule.Validate(formula, 2.0));
}
public void TestB()
{
RDBERule rule = new RDBERule();
IMolecularFormula formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("C6H9BNO2", builder);
formula.Charge = 1;
Assert.AreEqual(1.0, rule.Validate(formula), 0.0001);
}
public void Test1()
{
RDBERule rule = new RDBERule();
IMolecularFormula formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("C3H8O3S2", builder);
var value = rule.GetRDBEValue(formula);
Assert.AreEqual(6, value.Count, 0.0001);
Assert.AreEqual(0.0, value[0], 0.0001);
Assert.AreEqual(1.0, rule.Validate(formula), 0.0001);
}
public void TestDefaultValidFalse_SetParam()
{
RDBERule rule = new RDBERule();
IMolecularFormula formula = MolecularFormulaManipulator.GetMajorIsotopeMolecularFormula("CH2F10S2", builder);
var value = rule.GetRDBEValue(formula);
Assert.AreEqual(6, value.Count, 0.0001);
Assert.AreEqual(-4.0, value[0], 0.0001);
Assert.AreEqual(-3.0, value[1], 0.0001);
Assert.AreEqual(-2.0, value[2], 0.0001);
Assert.AreEqual(-2.0, value[3], 0.0001);
Assert.AreEqual(-1.0, value[4], 0.0001);
Assert.AreEqual(0.0, value[5], 0.0001);
Assert.AreEqual(1.0, rule.Validate(formula), 0.0001);
}