private IRenderingElement GenerateMixtureSgroup(Sgroup sgroup)
{
// draw the brackets
// TODO - mixtures normally have attached Sgroup data
// TODO - e.g. COMPONENT_FRACTION, ACTIVITY_TYPE, WEIGHT_PERCENT
var brackets = (IList <SgroupBracket>)sgroup.GetValue(SgroupKey.CtabBracket);
if (brackets != null)
{
SgroupType type = sgroup.Type;
string subscript = "?";
switch (type)
{
case SgroupType.CtabComponent:
var compNum = (int?)sgroup.GetValue(SgroupKey.CtabComponentNumber);
if (compNum != null)
{
subscript = "c" + compNum.ToString();
}
else
{
subscript = "c";
}
break;
case SgroupType.CtabMixture:
subscript = "mix";
break;
case SgroupType.CtabFormulation:
subscript = "f";
break;
}
return(GenerateSgroupBrackets(sgroup,
brackets,
null,
subscript,
null));
}
else
{
return(new ElementGroup());
}
}
public static string Key(this SgroupType value) => StrToSgroupTypeMap.Keys.ElementAt((int)value);
/// <summary>
/// Generates polymer Sgroup elements.
/// </summary>
/// <param name="sgroup">the Sgroup</param>
/// <returns>the rendered elements (empty if no brackets defined)</returns>
private IRenderingElement GeneratePolymerSgroup(Sgroup sgroup, IReadOnlyDictionary <IAtom, AtomSymbol> symbolMap)
{
// draw the brackets
var brackets = (IList <SgroupBracket>)sgroup.GetValue(SgroupKey.CtabBracket);
if (brackets != null)
{
SgroupType type = sgroup.Type;
var subscript = (string)sgroup.GetValue(SgroupKey.CtabSubScript);
var connectivity = (string)sgroup.GetValue(SgroupKey.CtabConnectivity);
switch (type)
{
case SgroupType.CtabCopolymer:
subscript = "co";
string subtype = (string)sgroup.GetValue(SgroupKey.CtabSubType);
if (string.Equals("RAN", subtype, StringComparison.Ordinal))
{
subscript = "ran";
}
else if (string.Equals("BLK", subtype, StringComparison.Ordinal))
{
subscript = "blk";
}
else if (string.Equals("ALT", subtype, StringComparison.Ordinal))
{
subscript = "alt";
}
break;
case SgroupType.CtabCrossLink:
subscript = "xl";
break;
case SgroupType.CtabAnyPolymer:
subscript = "any";
break;
case SgroupType.CtabGraft:
subscript = "grf";
break;
case SgroupType.CtabMer:
subscript = "mer";
break;
case SgroupType.CtabMonomer:
subscript = "mon";
break;
case SgroupType.CtabModified:
subscript = "mod";
break;
case SgroupType.CtabStructureRepeatUnit:
if (subscript == null)
{
subscript = "n";
}
if (connectivity == null)
{
connectivity = "eu";
}
break;
}
// connectivity doesn't matter if symmetric... which is hard to test
// here but we can certainly ignore it for single atoms (e.g. methylene)
// also when we see brackets we presume head-to-tail repeating
if ("ht".Equals(connectivity) || sgroup.Atoms.Count == 1)
{
connectivity = null;
}
return(GenerateSgroupBrackets(sgroup,
brackets,
symbolMap,
subscript,
connectivity));
}
else
{
return(new ElementGroup());
}
}
