public void TestReadIsotopes2()
{
var isotopeData = "<?xml version=\"1.0\"?>" + "<list xmlns=\"http://www.xml-cml.org/schema/cml2/core\""
+ " xmlns:xsi=\"http://www.w3.org/2001/XMLSchema-instance\""
+ " xsi:schemaLocation=\"http://www.xml-cml.org/schema/cml2/core ../../io/cml/data/cmlCore.xsd\">"
+ "" + " <isotopeList id=\"H\">"
+ " <isotope id=\"H1\" isotopeNumber=\"1\" elementType=\"H\">"
+ " <abundance dictRef=\"cdk:relativeAbundance\">100.0</abundance>"
+ " <scalar dictRef=\"cdk:exactMass\">1.00782504</scalar>"
+ " <scalar dictRef=\"cdk:atomicNumber\">1</scalar>" + " </isotope>"
+ " <isotope id=\"H2\" isotopeNumber=\"2\" elementType=\"H\">"
+ " <abundance dictRef=\"cdk:relativeAbundance\">0.015</abundance>"
+ " <scalar dictRef=\"cdk:exactMass\">2.01410179</scalar>"
+ " <scalar dictRef=\"cdk:atomicNumber\">1</scalar>" + " </isotope>"
+ " <isotope id=\"D2\" isotopeNumber=\"2\" elementType=\"D\">"
+ " <abundance dictRef=\"cdk:relativeAbundance\">0.015</abundance>"
+ " <scalar dictRef=\"cdk:exactMass\">2.01410179</scalar>"
+ " <scalar dictRef=\"cdk:atomicNumber\">1</scalar>" + " </isotope>"
+ " </isotopeList>" + "</list>";
IsotopeReader reader = new IsotopeReader(new MemoryStream(Encoding.UTF8.GetBytes(isotopeData)));
Assert.IsNotNull(reader);
var isotopes = reader.ReadIsotopes();
Assert.IsNotNull(isotopes);
Assert.AreEqual(3, isotopes.Count);
}
public void TestReadIsotopes()
{
IsotopeReader reader = new IsotopeReader(new MemoryStream(Encoding.UTF8.GetBytes("<?xml version=\"1.0\"?><list></list>")));
Assert.IsNotNull(reader);
var isotopes = reader.ReadIsotopes();
Assert.IsNotNull(isotopes);
Assert.AreEqual(0, isotopes.Count);
}
/// <summary>
/// Private constructor for the IsotopeFactory object.
/// </summary>
/// <exception cref="IOException">A problem with reading the isotopes.xml file</exception>
private XMLIsotopeFactory()
{
Trace.TraceInformation("Creating new IsotopeFactory");
// ObjIn in = null;
var errorMessage = $"There was a problem getting NCDK.Config.Data.isotopes.xml as a stream";
var configFile = "NCDK.Config.Data.isotopes.xml";
Debug.WriteLine($"Getting stream for {configFile}");
using (var reader = new IsotopeReader(ResourceLoader.GetAsStream(configFile)))
{
var isotopes = reader.ReadIsotopes();
foreach (var isotope in isotopes)
{
Add(isotope);
}
Debug.WriteLine($"Found #isotopes in file: {isotopes.Count}");
}
}
