/// <summary>
/// Constructor for the <see cref="IsotopePatternRule"/> object.
/// </summary>
public IsotopePatternRule()
{
isotopeGe = new IsotopePatternGenerator(0.01);
isotopePatternSimilarity = new IsotopePatternSimilarity {
Tolerance = toleranceMass
};
}
/// <summary>
/// Validate the isotope pattern of this <see cref="IMolecularFormula"/>. Important, first
/// you have to add with the <see cref="Parameters"/> a <see cref="IMolecularFormulaSet"/>
/// which represents the isotope pattern to compare.
/// </summary>
/// <param name="formula">Parameter is the <see cref="IMolecularFormula"/></param>
/// <returns>A double value meaning 1.0 True, 0.0 False</returns>
public double Validate(IMolecularFormula formula)
{
Trace.TraceInformation("Start validation of ", formula);
IsotopePatternGenerator isotopeGe = new IsotopePatternGenerator(0.1);
IsotopePattern patternIsoPredicted = isotopeGe.GetIsotopes(formula);
IsotopePattern patternIsoNormalize = IsotopePatternManipulator.Normalize(patternIsoPredicted);
return(isotopePatternSimilarity.Compare(pattern, patternIsoNormalize));
}
