/// <summary>
/// Convert from one format to another
/// </summary>
/// <param name="newFormat"></param>
/// <returns></returns>
public MoleculeMx ConvertTo(
MoleculeFormat molFormatType)
{
string molString, msg;
bool conversionFailed = false;
MoleculeMx mol = new MoleculeMx(molFormatType);
try
{
// If no change in type, just copy value
if (this.PrimaryFormat == molFormatType) // any change in type?
{
molString = this.PrimaryValue;
}
else
{
molString = GetMoleculeString(molFormatType); // convert from old type if possible
}
mol.SetPrimaryTypeAndValue(molFormatType, molString);
return(mol);
}
catch (Exception ex) // handle structures that don't convert - issue #216
{
//DebugLog.Message("ChemicalStructure.Convert exception for structure: \r\n" + Value + "\r\n" +
// DebugLog.FormatExceptionMessage(ex));
//throw new Exception(ex.Message, ex);
return(new MoleculeMx(PrimaryFormat, "")); // return blank structure
}
}
public static void SetMoleculeToTestHelmString(
string cid,
MoleculeMx mol)
{
if (!Lex.IsInteger(cid))
{
return;
}
int i1 = int.Parse(cid);
if (i1 > 0 && i1 < 10)
{
string helm = GetTestHelmString(i1);
mol.SetPrimaryTypeAndValue(MoleculeFormat.Helm, helm);
}
}
/// <summary>
/// Convert any ChemicalStructures containing a sketch value to a ChimeString for proper serialization
/// </summary>
/// <param name="oa"></param>
public static void ConvertMoleculesToChimeStrings(object[] oa)
{
for (int ci = 0; ci < oa.Length; ci++)
{
if (!(oa[ci] is MoleculeMx))
{
continue;
}
MoleculeMx cs = oa[ci] as MoleculeMx;
if (Math.Abs(1) == 1)
{
continue; // noop for now
}
//if (cs.Type != StructureFormat.Sketch) continue; // obsolete
MoleculeFormat type = MoleculeFormat.Chime;
string value = cs.GetChimeString();
cs.SetPrimaryTypeAndValue(type, value);
}
}
