/// <summary>
/// Completely removes a particular isotope from this chemical formula.
/// </summary>
/// <param name="isotope">The isotope to remove</param>
/// <returns>Number of removed isotopes</returns>
public int Remove(Isotope isotope)
{
int count = Isotopes[isotope];
Add(isotope, -count);
return(count);
}
public int CountSpecificIsotopes(Element element, int massNumber)
{
if (element == null)
{
throw new ArgumentNullException("element", "Cannot count null elements in formula");
}
Isotope isotope = element[massNumber];
return(CountSpecificIsotopes(isotope));
}
/// <summary>
/// Add the principal isotope of the element to this chemical formula
/// given its chemical symbol
/// </summary>
/// <param name="symbol">The chemical symbol of the element to add</param>
/// <param name="count">The number of the element to add</param>
public void AddPrincipalIsotopesOf(Element element, int count)
{
if (element == null)
{
throw new ArgumentNullException("element", "Cannot add null element to formula");
}
Isotope isotope = element.PrincipalIsotope;
Add(isotope, count);
}
/// <summary>
/// Добавление <see cref="Isotope"/>
/// </summary>
/// <param name="massNumber">Массовое число</param>
/// <param name="atomicWeight">Атомная масса</param>
/// <param name="abundance">Частота обнаружения</param>
/// <exception cref="ArgumentException"></exception>
public void AddIsotope(int massNumber, double atomicWeight, double abundance)
{
if (_isotopesByMassNumber.ContainsKey(massNumber))
{
throw new ArgumentException("Изотоп с таким массовым числом уже существует");
}
var isotope = new Isotope(this, massNumber, atomicWeight, abundance);
_isotopesByMassNumber.Add(massNumber, isotope);
Isotopes.Add(isotope);
if (PrincipalIsotope == null || abundance > PrincipalIsotope.RelativeAbundance)
{
PrincipalIsotope = isotope;
}
}
/// <summary>
/// Add an isotope to this chemical formula
/// </summary>
/// <param name="isotope">The isotope to add</param>
/// <param name="count">The number of the isotope to add</param>
public void Add(Isotope isotope, int count)
{
if (count == 0)
{
return;
}
if (!Isotopes.ContainsKey(isotope))
{
Isotopes.Add(isotope, count);
}
else
{
Isotopes[isotope] += count;
if (Isotopes[isotope] <= 0)
{
Isotopes.Remove(isotope);
}
}
formulaString = null;
}
/// <summary>
/// Add an isotope to this chemical formula
/// </summary>
/// <param name="isotope">The isotope to add</param>
/// <param name="count">The number of the isotope to add</param>
public void Add(Isotope isotope, int count)
{
if (count == 0)
{
return;
}
if (!isotopes.ContainsKey(isotope))
{
isotopes.Add(isotope, count);
}
else
{
isotopes[isotope] += count;
if (isotopes[isotope] == 0)
{
isotopes.Remove(isotope);
}
}
_formula = null;
}
/// <summary>
/// Add an isotope to this element
/// </summary>
/// <param name="massNumber">The mass number of the isotope</param>
/// <param name="atomicMass">The atomic mass of the isotope </param>
/// <param name="abundance">The natural relative abundance of the isotope</param>
/// <returns>The created isotopes that is added to this element</returns>
public void AddIsotope(int massNumber, double atomicMass, double abundance)
{
if (IsotopesByMassNumber[massNumber] != null)
{
throw new MzLibException("Isotope with mass number " + massNumber + " already exists!");
}
var isotope = new Isotope(this, massNumber, atomicMass, abundance);
IsotopesByMassNumber[massNumber] = isotope;
int ok = 0;
while (IsotopesInOrderTheyWereAdded[ok] != null)
{
ok++;
}
IsotopesInOrderTheyWereAdded[ok] = isotope;
if (PrincipalIsotope == null || (abundance > PrincipalIsotope.RelativeAbundance))
{
PrincipalIsotope = isotope;
}
}
public int CountSpecificIsotopes(Element element, int massNumber)
{
Isotope isotope = element[massNumber];
return(CountSpecificIsotopes(isotope));
}
/// <summary>
/// Return the number of given isotopes in this chemical fomrula
/// </summary>
/// <param name="isotope"></param>
/// <returns></returns>
public int CountSpecificIsotopes(Isotope isotope)
{
return(Isotopes.TryGetValue(isotope, out int isotopeCount) ? isotopeCount : 0);
}
/// <summary>
/// Checks if the isotope is present in this chemical formula
/// </summary>
/// <param name="isotope">The isotope to look for</param>
/// <returns>True if there is a non-negative number of the isotope in this formula</returns>
public bool ContainsSpecificIsotope(Isotope isotope)
{
return(CountSpecificIsotopes(isotope) != 0);
}
/// <summary>
/// Remove a isotope from this chemical formula
/// </summary>
/// <param name="isotope">The isotope to remove</param>
/// <param name="count">The number of isotopes to remove</param>
public void Remove(Isotope isotope, int count)
{
Add(isotope, -count);
}
/// <summary>
/// Add the principal isotope of the element to this chemical formula
/// given its chemical symbol
/// </summary>
/// <param name="element">The chemical element to add</param>
/// <param name="count">The number of the element to add</param>
public void AddPrincipalIsotopesOf(Element element, int count)
{
Isotope isotope = element.PrincipalIsotope;
Add(isotope, count);
}
/// <summary>
/// Replaces one isotope with another.
/// Replacement happens on a 1 to 1 basis, i.e., if you remove 5 you will add 5
/// </summary>
/// <param name="isotopeToRemove">The isotope to remove</param>
/// <param name="isotopeToAdd">The isotope to add</param>
public void Replace(Isotope isotopeToRemove, Isotope isotopeToAdd)
{
int numberRemoved = Remove(isotopeToRemove);
Add(isotopeToAdd, numberRemoved);
}
