public override void TestClone()
{
IBioPolymer polymer = (IBioPolymer)NewChemObject();
object clone = polymer.Clone();
Assert.IsTrue(clone is IBioPolymer);
}
/// <summary>
/// Calculates the 147 TAE descriptors for amino acids.
/// </summary>
/// <returns>The 147 TAE descriptors</returns>
public Result Calculate(IBioPolymer container)
{
container = (IBioPolymer)container.Clone(); // don't mod original
var peptide = container;
// I assume that we get single letter names
var desc = new double[ndesc];
for (int i = 0; i < ndesc; i++)
{
desc[i] = 0.0;
}
var monomers = GetMonomers(peptide);
foreach (var monomer in monomers)
{
string o = monomer.MonomerName;
if (o.Length == 0)
{
continue;
}
var olc = o.Substring(0, 1).ToUpperInvariant();
var tlc = AminoAcids.ConvertOneLetterCodeToThreeLetterCode(olc).ToLowerInvariant();
Debug.WriteLine($"Converted {olc} to {tlc}");
// get the params for this AA
var parameters = taeParams[tlc];
for (int i = 0; i < ndesc; i++)
{
desc[i] += parameters[i];
}
}
return(new Result(desc));
}
