// the Atom tests
private static ValidationReport ValidateCharge(IAtom atom)
{
var report = new ValidationReport();
var tooCharged = new ValidationTest(atom, "Atom has an unlikely large positive or negative charge");
switch (atom.AtomicNumber)
{
case AtomicNumbers.O:
case AtomicNumbers.N:
case AtomicNumbers.C:
case AtomicNumbers.H:
if (atom.FormalCharge == 0)
{
report.OKs.Add(tooCharged);
}
else
{
tooCharged.Details = $"Atom {atom.Symbol} has charge {atom.FormalCharge}";
if (atom.FormalCharge < -3)
{
report.Errors.Add(tooCharged);
}
else if (atom.FormalCharge < -1)
{
report.Warnings.Add(tooCharged);
}
else if (atom.FormalCharge > 3)
{
report.Errors.Add(tooCharged);
}
else if (atom.FormalCharge > 1)
{
report.Warnings.Add(tooCharged);
}
}
break;
default:
if (atom.FormalCharge == 0)
{
report.OKs.Add(tooCharged);
}
else
{
tooCharged.Details = $"Atom {atom.Symbol} has charge {atom.FormalCharge}";
if (atom.FormalCharge < -4)
{
report.Errors.Add(tooCharged);
}
else if (atom.FormalCharge < -3)
{
report.Warnings.Add(tooCharged);
}
else if (atom.FormalCharge > 4)
{
report.Errors.Add(tooCharged);
}
else if (atom.FormalCharge > 3)
{
report.Warnings.Add(tooCharged);
}
}
break;
}
return(report);
}
public override ValidationReport ValidateChemObject(IChemObject subject)
{
var report = new ValidationReport();
var properties = subject.GetProperties();
var iter = properties.Keys;
var noNamespace = new ValidationTest(subject,"Dictionary Reference lacks a namespace indicating the dictionary.");
var noDict = new ValidationTest(subject, "The referenced dictionary does not exist.");
var noEntry = new ValidationTest(subject, "The referenced entry does not exist in the dictionary.");
foreach (var key in iter)
{
if (key is string keyName)
{
if (keyName.StartsWith(DictionaryDatabase.DictRefPropertyName, StringComparison.Ordinal))
{
string dictRef = (string)properties[keyName];
string details = "Dictref being anaylyzed: " + dictRef + ". ";
noNamespace.Details = details;
noDict.Details = details;
noEntry.Details = details;
int index = dictRef.IndexOf(':');
if (index != -1)
{
report.OKs.Add(noNamespace);
string dict = dictRef.Substring(0, index);
Debug.WriteLine($"Looking for dictionary:{dict}");
if (db.HasDictionary(dict))
{
report.OKs.Add(noDict);
if (dictRef.Length > index + 1)
{
string entry = dictRef.Substring(index + 1);
Debug.WriteLine($"Looking for entry:{entry}");
if (db.HasEntry(dict, entry))
{
report.OKs.Add(noEntry);
}
else
{
report.Errors.Add(noEntry);
}
}
else
{
report.Errors.Add(noEntry);
}
}
else
{
details += "The dictionary searched: " + dict + ".";
noDict.Details = details;
report.Errors.Add(noDict);
report.Errors.Add(noEntry);
}
}
else
{
// The dictRef has no namespace
details += "There is not a namespace given.";
noNamespace.Details = details;
report.Errors.Add(noNamespace);
report.Errors.Add(noDict);
report.Errors.Add(noEntry);
}
}
else
{
// not a dictref
}
}
else
{
// not a dictref
}
}
return report;
}
