public virtual void TestGetProperties()
{
IMolecularFormula mf = Builder.NewMolecularFormula();
mf.SetProperty("blabla", 2);
mf.SetProperty("blabla3", 3);
Assert.AreEqual(2, mf.GetProperties().Count());
}
public virtual void TestSetProperty_Object_Object()
{
IMolecularFormula mf = Builder.NewMolecularFormula();
mf.SetProperty("blabla", 2);
Assert.IsNotNull(mf.GetProperty <object>("blabla"));
}
public virtual void TestRemoveProperty_Object()
{
IMolecularFormula mf = Builder.NewMolecularFormula();
string blabla = "blabla";
double number = 2;
mf.SetProperty(blabla, number);
Assert.IsNotNull(mf.GetProperty <object>(blabla));
mf.RemoveProperty("blabla");
Assert.IsNull(mf.GetProperty <object>(blabla));
}
/// <summary>
/// Validate if a <see cref="IMolecularFormula"/> is valid. The results of each <see cref="IRule"/> which
/// has to be applied is put into <see cref="IMolecularFormula"/> as properties. To extract
/// the result final as the product of rule's result use
/// <see cref="IsValidSum(IMolecularFormula)"/>.
/// </summary>
/// <param name="formula">The IMolecularFormula value</param>
/// <returns>The <see cref="IMolecularFormula"/> with the results for each <see cref="IRule"/> into properties</returns>
/// <seealso cref="IsValidSum(IMolecularFormula)"/>
public IMolecularFormula IsValid(IMolecularFormula formula)
{
Trace.TraceInformation("Generating the validity of the molecular formula");
if (formula.IsotopesCount == 0)
{
Trace.TraceError("Proposed molecular formula has not elements");
return(formula);
}
try
{
foreach (var rule in rules)
{
double result = rule.Validate(formula);
formula.SetProperty(rule.GetType().ToString(), result);
}
}
catch (CDKException e)
{
Console.Error.WriteLine(e.StackTrace);
}
return(formula);
}
