/// <summary>
/// Synchronizes the masses of an <see cref="IsotopeAbundances"/> object with
/// the masses of this <see cref="BioMassCalc"/>, ensuring compatible mass calculations
/// using the different classes. This is only allowed with a monoisotopic mass calculator.
/// </summary>
/// <param name="abundances">An existing <see cref="IsotopeAbundances"/> object to be synchronized</param>
/// <returns>An <see cref="IsotopeAbundances"/> object synchronized with this <see cref="BioMassCalc"/></returns>
public IsotopeAbundances SynchMasses(IsotopeAbundances abundances)
{
if (MassType != MassType.Monoisotopic)
{
throw new InvalidOperationException(
Resources.
BioMassCalc_SynchMasses_Fixing_isotope_abundance_masses_requires_a_monoisotopic_mass_calculator);
}
var dictFixes = new Dictionary <string, MassDistribution>();
foreach (var atomAbundance in abundances)
{
double monoMassCalc;
if (!_atomicMasses.TryGetValue(atomAbundance.Key, out monoMassCalc))
{
continue;
}
double secondMassCalc, thirdMassCalc;
_atomicMasses.TryGetValue(atomAbundance.Key + "'", out secondMassCalc); // Not L10N
_atomicMasses.TryGetValue(atomAbundance.Key + "\"", out thirdMassCalc); // Not L10N
var massDist = atomAbundance.Value;
var massDistFixed = SynchDist(massDist, monoMassCalc, secondMassCalc, thirdMassCalc);
if (!ReferenceEquals(massDist, massDistFixed))
{
dictFixes.Add(atomAbundance.Key, massDistFixed);
}
}
return(abundances.SetAbundances(dictFixes));
}
/// <summary>
/// Ensure that the entries for D and T are the same as the entries for H' and H".
/// </summary>
public static IsotopeAbundances AddHeavyNicknames(IsotopeAbundances isotopeAbundances)
{
var changes = new Dictionary <string, MassDistribution>();
foreach (var kvp in DICT_HEAVYSYMBOL_NICKNAMES)
{
MassDistribution massDistribution;
if (isotopeAbundances.TryGetValue(kvp.Value, out massDistribution))
{
changes.Add(kvp.Key, massDistribution);
}
}
return(isotopeAbundances.SetAbundances(changes));
}
/// <summary>
/// Synchronizes the masses of an <see cref="IsotopeAbundances"/> object with
/// the masses of this <see cref="BioMassCalc"/>, ensuring compatible mass calculations
/// using the different classes. This is only allowed with a monoisotopic mass calculator.
/// </summary>
/// <param name="abundances">An existing <see cref="IsotopeAbundances"/> object to be synchronized</param>
/// <returns>An <see cref="IsotopeAbundances"/> object synchronized with this <see cref="BioMassCalc"/></returns>
public IsotopeAbundances SynchMasses(IsotopeAbundances abundances)
{
if (MassType != MassType.Monoisotopic)
throw new InvalidOperationException(
Resources.
BioMassCalc_SynchMasses_Fixing_isotope_abundance_masses_requires_a_monoisotopic_mass_calculator);
var dictFixes = new Dictionary<string, MassDistribution>();
foreach (var atomAbundance in abundances)
{
double monoMassCalc;
if (!_atomicMasses.TryGetValue(atomAbundance.Key, out monoMassCalc))
continue;
double secondMassCalc, thirdMassCalc;
_atomicMasses.TryGetValue(atomAbundance.Key + "'", out secondMassCalc); // Not L10N
_atomicMasses.TryGetValue(atomAbundance.Key + "\"", out thirdMassCalc); // Not L10N
var massDist = atomAbundance.Value;
var massDistFixed = SynchDist(massDist, monoMassCalc, secondMassCalc, thirdMassCalc);
if (!ReferenceEquals(massDist, massDistFixed))
dictFixes.Add(atomAbundance.Key, massDistFixed);
}
return abundances.SetAbundances(dictFixes);
}