//public static AtomWithOrbitals FromStableIsotope(ElementName element)
//{
// var isotope = IsotopeTable.GetStableIsotopeOf(element).FirstOrDefault();
// if (isotope == null)
// throw new ChemistryException($"No stable isotope known for {element}");
// return new AtomWithOrbitals(isotope.Protons, isotope.Neutrons);
//}
private void PopulateOrbitalsInGroundState()
{
if (Orbitals.Any(o => !o.IsEmpty))
{
throw new InvalidOperationException("Population of orbits only implemented for all orbits being empty");
}
var energySortedOrbitals = Orbitals.ToLookup(OrbitalComparer.CalculateOrbitalOrder);
var energyGroups = energySortedOrbitals.Select(x => x.Key).Distinct().OrderBy(x => x);
var electronCount = 0;
foreach (var energyGroup in energyGroups)
{
var energyEqualOrbitals = energySortedOrbitals[energyGroup].ToList();
// Add first electron
foreach (var energyEqualOrbital in energyEqualOrbitals)
{
var electron = new Electron();
energyEqualOrbital.AddElectron(electron);
electronCount++;
if (electronCount == Protons)
{
break;
}
}
if (electronCount == Protons)
{
break;
}
// Add second electron
foreach (var energyEqualOrbital in energyEqualOrbitals)
{
var electron = new Electron();
energyEqualOrbital.AddElectron(electron);
electronCount++;
if (electronCount == Protons)
{
break;
}
}
if (electronCount == Protons)
{
break;
}
}
}
public void AddBondElectron(Electron electron)
{
if (IsFull)
{
throw new ChemistryException("Adding a third electron to an orbital is forbidden");
}
if (IsEmpty)
{
throw new ChemistryException("Adding a bond electron to an empty orbital sounds like an error...");
}
var existingElectron = Electrons[0];
if (existingElectron.Spin == electron.Spin)
{
electron.Spin = existingElectron.Spin.Invert();
}
Electrons.Add(electron);
}
public void AddElectron(Electron electron)
{
if (IsFull)
{
throw new ChemistryException("Adding a third electron to an orbital is forbidden");
}
if (electron.AssociatedOrbital != null)
{
throw new ChemistryException("Cannot add electron to orbital which is already associated to another orbital");
}
if (!IsEmpty)
{
var existingElectron = Electrons[0];
if (existingElectron.Spin == electron.Spin)
{
electron.Spin = existingElectron.Spin.Invert();
}
}
Electrons.Add(electron);
electron.AssociatedOrbital = this;
}
