/// <summary>
/// gets the chemical element from the cmlElement CML
/// </summary>
/// <param name="cmlElement">XElement containing CML</param>
/// <returns></returns>
private ElementBase GetChemicalElement(XElement cmlElement, out string message)
{
message = "";
XAttribute xa = cmlElement.Attribute("elementType");
if (xa != null)
{
string symbol = xa.Value;
//try to return a chemical element from the Periodic Table
if (Globals.PeriodicTable.HasElement(symbol))
{
return(Globals.PeriodicTable.Elements[symbol]);
}
//if that fails, see if it's a functional group
// ReSharper disable once InconsistentNaming
FunctionalGroup newFG;
if (FunctionalGroups.TryParse(symbol, out newFG))
{
return(newFG);
}
//if we got here then it went very wrong
message = $"Unrecognised element '{symbol}' in {cmlElement}";
}
else
{
message = $"cml attribute 'elementType' missing from {cmlElement}";
}
return(null);
}
/// <summary>
/// gets the chemical element from the cmlElement CML
/// </summary>
/// <param name="cmlElement">XElement containing CML</param>
/// <returns></returns>
private ElementBase GetChemicalElement(XElement cmlElement)
{
string symbol = cmlElement.Attribute("elementType").Value;
//try to return a chemical element from the Periodic Table
if (Globals.PeriodicTable.HasElement(symbol))
{
return(Globals.PeriodicTable.Elements[symbol]);
}
//if that fails, see if it's a functional group
// ReSharper disable once InconsistentNaming
FunctionalGroup newFG;
if (FunctionalGroups.TryParse(symbol, out newFG))
{
return(newFG);
}
//if we got here then it went very wrong
throw new ArgumentOutOfRangeException($"Unrecognised element '{symbol}'.");
}
