private void _initKnownIonCompounds()
{
KnownIonCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Na")),
new AtomStack(PeriodicTable.GetElement("Cl"))
}), new Tuple <int, int>(1, 1));
KnownIonCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Na")),
new AtomStack(PeriodicTable.GetElement("O"))
}), new Tuple <int, int>(1, 2));
KnownIonCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Ca")),
new AtomStack(PeriodicTable.GetElement("F"), 2)
}), new Tuple <int, int>(2, 1));
KnownIonCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Na"), 2),
new AtomStack(PeriodicTable.GetElement("O"))
}), new Tuple <int, int>(1, 2));
KnownIonCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Na")),
new AtomStack(PeriodicTable.GetElement("F"))
}), new Tuple <int, int>(1, 2));
KnownIonCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Ca")),
new AtomStack(PeriodicTable.GetElement("Cl"), 2)
}), new Tuple <int, int>(1, 2));
}
/// <summary>
/// Produces the Hill Notation of the chemical formula
/// </summary>
private string GetHillNotation()
{
StringBuilder s = new StringBuilder();
// Find carbons
if (Elements.ContainsKey(PeriodicTable.GetElement(Constants.CarbonAtomicNumber)))
{
s.Append("C" + (Elements[PeriodicTable.GetElement(Constants.CarbonAtomicNumber)] == 1 ? "" : "" + Elements[PeriodicTable.GetElement(Constants.CarbonAtomicNumber)]));
}
// Find carbon isotopes
foreach (var i in PeriodicTable.GetElement(Constants.CarbonAtomicNumber).Isotopes)
{
if (Isotopes.ContainsKey(i))
{
s.Append("C{" + i.MassNumber + "}" + (Isotopes[i] == 1 ? "" : "" + Isotopes[i]));
}
}
// Find hydrogens
if (Elements.ContainsKey(PeriodicTable.GetElement(Constants.HydrogenAtomicNumber)))
{
s.Append("H" + (Elements[PeriodicTable.GetElement(Constants.HydrogenAtomicNumber)] == 1 ? "" : "" + Elements[PeriodicTable.GetElement(Constants.HydrogenAtomicNumber)]));
}
// Find hydrogen isotopes
foreach (var i in PeriodicTable.GetElement(Constants.HydrogenAtomicNumber).Isotopes)
{
if (Isotopes.ContainsKey(i))
{
s.Append("H{" + i.MassNumber + "}" + (Isotopes[i] == 1 ? "" : "" + Isotopes[i]));
}
}
List <string> otherParts = new List <string>();
// Find other elements
foreach (var i in Elements)
{
if (i.Key != PeriodicTable.GetElement(Constants.CarbonAtomicNumber) && i.Key != PeriodicTable.GetElement(Constants.HydrogenAtomicNumber))
{
otherParts.Add(i.Key.AtomicSymbol + (i.Value == 1 ? "" : "" + i.Value));
}
}
// Find other isotopes
foreach (var i in Isotopes)
{
if (i.Key.Element != PeriodicTable.GetElement(Constants.CarbonAtomicNumber) && i.Key.Element != PeriodicTable.GetElement(Constants.HydrogenAtomicNumber))
{
otherParts.Add(i.Key.Element.AtomicSymbol + "{" + i.Key.MassNumber + "}" + (i.Value == 1 ? "" : "" + i.Value));
}
}
otherParts.Sort();
return(s + string.Join("", otherParts));
}
/// <summary>
/// Parses a string representation of chemical formula and adds the elements
/// to this chemical formula
/// </summary>
/// <param name="formula">the Chemical Formula to parse</param>
private void ParseFormulaAndAddElements(string formula)
{
if (string.IsNullOrEmpty(formula))
{
return;
}
if (!ValidateFormulaRegex.IsMatch(formula))
{
throw new FormatException("Input string for chemical formula was in an incorrect format");
}
foreach (Match match in FormulaRegex.Matches(formula))
{
string chemsym = match.Groups[1].Value; // Group 1: Chemical Symbol
Element element = PeriodicTable.GetElement(chemsym);
int sign = match.Groups[3].Success ? // Group 3 (optional): Negative Sign
-1 :
1;
int numofelem = match.Groups[4].Success ? // Group 4 (optional): Number of Elements
int.Parse(match.Groups[4].Value, CultureInfo.InvariantCulture) :
1;
if (match.Groups[2].Success) // Group 2 (optional): Isotope Mass Number
{
// Adding isotope!
Add(element[int.Parse(match.Groups[2].Value, CultureInfo.InvariantCulture)], sign * numofelem);
}
else
{
// Adding element!
Add(element, numofelem * sign);
}
}
}
/// <summary>
/// Parses a string representation of chemical formula and adds the elements
/// to this chemical formula.
/// Use brackets for isotopes (C6H12N2O -> C{13}6H12N2O)
/// </summary>
/// <param name="formula">the Chemical Formula to parse</param>
public static ChemicalFormula ParseFormula(string formula)
{
ChemicalFormula f = new ChemicalFormula();
if (!ValidateFormulaRegex.IsMatch(formula))
{
throw new MzLibException("Input string for chemical formula was in an incorrect format: " + formula);
}
foreach (Match match in FormulaRegex.Matches(formula))
{
string chemsym = match.Groups[1].Value; // Group 1: Chemical Symbol
Element element = PeriodicTable.GetElement(chemsym);
int sign = match.Groups[3].Success ? // Group 3 (optional): Negative Sign
-1 :
1;
int numofelem = match.Groups[4].Success ? // Group 4 (optional): Number of Elements
int.Parse(match.Groups[4].Value, CultureInfo.InvariantCulture) :
1;
if (match.Groups[2].Success) // Group 2 (optional): Isotope Mass Number
{
// Adding isotope!
f.Add(element[int.Parse(match.Groups[2].Value, CultureInfo.InvariantCulture)], sign * numofelem);
}
else
{
// Adding element!
f.Add(element, numofelem * sign);
}
}
return(f);
}
private void _initKnownCompounds()
{
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("H"), 2),
new AtomStack(PeriodicTable.GetElement("O"))
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Ca")),
new AtomStack(PeriodicTable.GetElement("O"))
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("P"), 2),
new AtomStack(PeriodicTable.GetElement("O"), 5)
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Na")),
new AtomStack(PeriodicTable.GetElement("O")),
new AtomStack(PeriodicTable.GetElement("H"))
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("H")),
new AtomStack(PeriodicTable.GetElement("N")),
new AtomStack(PeriodicTable.GetElement("O"), 3)
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("H"), 2),
new AtomStack(PeriodicTable.GetElement("S")),
new AtomStack(PeriodicTable.GetElement("S"), 4)
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("H"), 3),
new AtomStack(PeriodicTable.GetElement("P")),
new AtomStack(PeriodicTable.GetElement("O"), 4),
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("H")),
new AtomStack(PeriodicTable.GetElement("Cl"))
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("H")),
new AtomStack(PeriodicTable.GetElement("C")),
new AtomStack(PeriodicTable.GetElement("N"))
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("N")),
new AtomStack(PeriodicTable.GetElement("H"), 3),
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Si"), 3),
new AtomStack(PeriodicTable.GetElement("N"), 4)
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("C")),
new AtomStack(PeriodicTable.GetElement("O"), 2)
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Na")),
new AtomStack(PeriodicTable.GetElement("Cl"))
}));
KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("K")),
new AtomStack(PeriodicTable.GetElement("N")),
new AtomStack(PeriodicTable.GetElement("O"), 3),
})); KnownCompounds.Add(new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("Cu")),
new AtomStack(PeriodicTable.GetElement("S")),
new AtomStack(PeriodicTable.GetElement("O"), 4),
}));
}
static void Main(string[] args)
{
Configuration.Load();
Chemist chemist = new Chemist("Антон");
var h = new Atom(PeriodicTable.GetElement("H"));
var o = new Atom(PeriodicTable.GetElement("O"));
var c = new Atom(PeriodicTable.GetElement("C"));
//Позволяет использовать тип с большей глубиной наследования, чем задано изначально.
//Экземпляр IEnumerable<Derived> (IEnumerable(Of Derived) в Visual Basic) можно присвоить переменной типа IEnumerable<Base>
AtomicCollection <IAtomic> iAtomics = new AtomicCollection <IAtomic>()
{
h, o, c
};
AtomicCollection <Atom> atoms = new AtomicCollection <Atom>()
{
h, o, c
};
void DoSomething(IEnumerable <IAtomic> ienumerable)
{
foreach (var element in ienumerable)
{
Console.WriteLine(element);
}
}
DoSomething(iAtomics.Concat(atoms));
//Позволяет использовать более универсальный тип (с меньшей глубиной наследования), чем заданный изначально.
//Экземпляр Action<Base> (Action(Of Base) в Visual Basic) можно присвоить переменной типа Action<Derived>.
Action <IAtomic> action = Console.WriteLine;
Action <Atom> atom_action = action;
action(h);
atom_action(h);
CompoundExperiment compoundExperiment = new CompoundExperiment(1);
Compound ho = new Compound(new AtomStack[]
{
PeriodicTable.GetElement("H"),
PeriodicTable.GetElement("O")
});
// AtomicCollection<IAtomic> collection = new AtomicCollection<IAtomic>(){ho};
// Console.WriteLine(collection.Contains(new Atom(PeriodicTable.GetElement("H"))));
compoundExperiment.AtomicCollection.Add(ho);
compoundExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("C")));
compoundExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("H")));
compoundExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("O")));
compoundExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("O")));
IonExperiment ionExperiment = new IonExperiment(1);
//ionExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("Na")));
//ionExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("O")));
//ionExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("H")));
ionExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("Ca")));
ionExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("F")));
ionExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("F")));
IsotopeExperiment isotopeExperiment = new IsotopeExperiment(1);
isotopeExperiment.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("Na")));
chemist.DoExperiment(compoundExperiment);
chemist.DoExperiment(ionExperiment);
chemist.DoExperiment(isotopeExperiment);
var compoundExperiment2 = new CompoundExperiment(2);
Compound h3 = new Compound(new AtomStack[]
{
new AtomStack(PeriodicTable.GetElement("H"), 3),
});
compoundExperiment2.AtomicCollection.Add(h3);
compoundExperiment2.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("N")));
compoundExperiment2.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("O")));
compoundExperiment2.AtomicCollection.Add(new Atom(PeriodicTable.GetElement("Si")));
chemist.DoExperiment(compoundExperiment2);
}