public override void CharacterData(CMLStack xpath, XElement element)
{
string s = element.Value.Trim();
if (xpath.ToString().EndsWith("string/", StringComparison.Ordinal) && Builtin.Equals("stereo", StringComparison.Ordinal))
{
StereoGiven = true;
switch (s.Trim())
{
case "W":
Debug.WriteLine("CML W stereo found");
BondStereo.Add("1");
break;
case "H":
Debug.WriteLine("CML H stereo found");
BondStereo.Add("6");
break;
}
}
else
{
base.CharacterData(xpath, element);
}
}
public override void StartElement(CMLStack xpath, XElement element)
{
isBond = false;
if (xpath.ToString().EndsWith("string/", StringComparison.Ordinal))
{
var a_buildin = element.Attribute("buildin");
if (a_buildin != null && a_buildin.Value.Equals("order", StringComparison.Ordinal))
{
isBond = true;
}
}
else
{
base.StartElement(xpath, element);
}
}
public override void CharacterData(CMLStack xpath, XElement element)
{
string s = element.Value.Trim();
Debug.WriteLine($"Start PMP chardata ({CurrentElement}) :{s}");
Debug.WriteLine($" ElTitle: {ElementTitle}");
if (xpath.ToString().EndsWith("string/", StringComparison.Ordinal) && Builtin.Equals("spacegroup", StringComparison.Ordinal))
{
string sg = "P1";
// standardize space group names (see Crystal.java)
if (string.Equals("P 21 21 21 (1)", s, StringComparison.Ordinal))
{
sg = "P 2_1 2_1 2_1";
}
((ICrystal)CurrentMolecule).SpaceGroup = sg;
}
else if (xpath.ToString().EndsWith("floatArray/", StringComparison.Ordinal))
{
switch (ElementTitle)
{
case "a":
case "b":
case "c":
var tokens = s.Split(' ');
if (tokens.Length > 2)
{
if (string.Equals(ElementTitle, "a", StringComparison.Ordinal))
{
((ICrystal)CurrentMolecule).A = new Vector3(
double.Parse(tokens[0], NumberFormatInfo.InvariantInfo),
double.Parse(tokens[1], NumberFormatInfo.InvariantInfo),
double.Parse(tokens[2], NumberFormatInfo.InvariantInfo));
}
else if (string.Equals(ElementTitle, "b", StringComparison.Ordinal))
{
((ICrystal)CurrentMolecule).B = new Vector3(
double.Parse(tokens[0], NumberFormatInfo.InvariantInfo),
double.Parse(tokens[1], NumberFormatInfo.InvariantInfo),
double.Parse(tokens[2], NumberFormatInfo.InvariantInfo));
}
else if (string.Equals(ElementTitle, "c", StringComparison.Ordinal))
{
((ICrystal)CurrentMolecule).C = new Vector3(
double.Parse(tokens[0], NumberFormatInfo.InvariantInfo),
double.Parse(tokens[1], NumberFormatInfo.InvariantInfo),
double.Parse(tokens[2], NumberFormatInfo.InvariantInfo));
}
}
else
{
Debug.WriteLine("PMP Convention error: incorrect number of cell axis fractions!");
}
break;
}
}
else
{
base.CharacterData(xpath, element);
}
Debug.WriteLine("End PMP chardata");
}
