/// <summary>
/// Creates a Unimod composition from a composition string.
/// </summary>
/// <param name="composition">The composition.</param>
/// <param name="atomProvider">The atom provider.</param>
/// <returns></returns>
/// <exception cref="ArgumentNullException">formula</exception>
public static UnimodComposition CreateFromFormula(string composition, IUnimodCompositionAtomProvider atomProvider)
{
if (string.IsNullOrEmpty(composition))
{
throw new ArgumentNullException(nameof(composition));
}
if (atomProvider == null)
{
throw new ArgumentNullException(nameof(atomProvider));
}
var unimodComposition = new UnimodComposition();
string[] atoms = composition.Split(' ');
for (int i = 0; i < atoms.Length; i++)
{
string symbol = atoms[i];
int count = 1;
if (symbol.Contains("("))
{
int startIndex = atoms[i].IndexOf("(");
symbol = atoms[i].Substring(0, startIndex);
count = Convert.ToInt32(atoms[i].Substring(startIndex + 1, atoms[i].Length - startIndex - 2));
}
unimodComposition.AddAtom(atomProvider.GetUnimodCompositionAtom(symbol), count);
}
return(unimodComposition);
}
/// <summary>
/// Initializes the <see cref="ResidModificationLookup" /> class.
/// </summary>
/// <param name="modifications">The modifications.</param>
/// <param name="atomProvider">The atom provider.</param>
/// <returns></returns>
public static IProteoformModificationLookup CreateFromModifications(IEnumerable <UnimodModification> modifications,
IUnimodCompositionAtomProvider atomProvider)
{
var lookup = new UnimodModificationLookup(atomProvider);
lookup.SetupModificationArray(modifications);
return(lookup);
}
private UnimodModificationLookup(IUnimodCompositionAtomProvider atomProvider)
{
_atomProvider = atomProvider;
}