public void TestLibIonMobilityInfo()
{
const string caffeineFormula = "C8H10N4O2";
const string caffeineInChiKey = "RYYVLZVUVIJVGH-UHFFFAOYSA-N";
const string caffeineHMDB = "HMDB01847";
const double HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC = -.01;
var dbIon1 = new DbIonMobilityPeptide(new Target("JKLMN"), Adduct.SINGLY_PROTONATED, 1.2, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
{
Id = 12345
};
for (var loop = 0; loop < 2; loop++)
{
var dbIon2 = new DbIonMobilityPeptide(dbIon1);
DbIonMobilityPeptide dbIon3 = null;
Assert.AreEqual(dbIon1.GetHashCode(), dbIon2.GetHashCode());
Assert.IsFalse(dbIon1.Equals(null));
Assert.IsTrue(dbIon1.Equals(dbIon2 as object));
// ReSharper disable once ExpressionIsAlwaysNull
Assert.IsFalse(dbIon1.Equals(dbIon3 as object));
Assert.IsTrue(dbIon1.Equals(dbIon1));
Assert.IsTrue(dbIon1.Equals(dbIon1 as object));
Assert.IsTrue(dbIon1.Equals(dbIon2));
dbIon1.CollisionalCrossSection = 1.3;
Assert.AreNotEqual(dbIon1.CollisionalCrossSection, dbIon2.CollisionalCrossSection);
if (loop == 1)
{
dbIon1.ModifiedTarget = new Target("foo");
Assert.AreNotEqual(dbIon1.Target, dbIon2.Target);
Assert.AreNotEqual(dbIon1.ModifiedTarget, dbIon2.ModifiedTarget);
}
else
{
Assert.AreEqual(dbIon1.ModifiedTarget, dbIon2.ModifiedTarget);
Assert.AreEqual(dbIon1.ModifiedTarget.Molecule, dbIon2.ModifiedTarget.Molecule);
}
dbIon1 = new DbIonMobilityPeptide(
SmallMoleculeLibraryAttributes.Create("caffeine", caffeineFormula, caffeineInChiKey, caffeineHMDB),
Adduct.FromStringAssumeProtonated("M+Na"),
1.2, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
{
Id = 12345
};
}
var dictCCS1 = new Dictionary <LibKey, IonMobilityAndCCS[]>();
var ccs1 = new List <IonMobilityAndCCS> {
IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.EMPTY, 1, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC), IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.EMPTY, 2, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
}; // Collisional cross sections
var ccs2 = new List <IonMobilityAndCCS> {
IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.EMPTY, 3, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC), IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.EMPTY, 4, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
}; // Collisional cross sections
const string seq1 = "JKLM";
const string seq2 = "KLMN";
dictCCS1.Add(new LibKey(seq1, 1), ccs1.ToArray());
dictCCS1.Add(new LibKey(seq2, 1), ccs2.ToArray());
var lib = new List <LibraryIonMobilityInfo> {
new LibraryIonMobilityInfo("test", dictCCS1)
};
var peptideTimes = CollisionalCrossSectionGridViewDriver.ConvertDriftTimesToCollisionalCrossSections(null,
lib, 1, null);
var validatingIonMobilityPeptides = peptideTimes as ValidatingIonMobilityPeptide[] ?? peptideTimes.ToArray();
Assert.AreEqual(2, validatingIonMobilityPeptides.Length);
Assert.AreEqual(1.5, validatingIonMobilityPeptides[0].CollisionalCrossSection);
Assert.AreEqual(3.5, validatingIonMobilityPeptides[1].CollisionalCrossSection);
Assert.AreEqual(HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC, validatingIonMobilityPeptides[1].HighEnergyDriftTimeOffsetMsec);
// Test serialization of molecule with '$' in it, which we use as a tab replacement against XML parser variability
var molser = new CustomMolecule(SmallMoleculeLibraryAttributes.Create("caffeine$", caffeineFormula, caffeineInChiKey, caffeineHMDB));
var text = molser.ToSerializableString();
Assert.AreEqual(molser, CustomMolecule.FromSerializableString(text));
var dictCCS2 = new Dictionary <LibKey, IonMobilityAndCCS[]>();
var ccs3 = new List <IonMobilityAndCCS> {
IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.GetIonMobilityValue(4, eIonMobilityUnits.drift_time_msec), null, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC), IonMobilityAndCCS.GetIonMobilityAndCCS(IonMobilityValue.GetIonMobilityValue(5, eIonMobilityUnits.drift_time_msec), null, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
}; // Drift times
const string seq3 = "KLMNJ";
dictCCS2.Add(new LibKey(seq3, Adduct.SINGLY_PROTONATED), ccs3.ToArray());
lib.Add(new LibraryIonMobilityInfo("test2", dictCCS2));
List <LibraryIonMobilityInfo> lib1 = lib;
AssertEx.ThrowsException <Exception>(() => CollisionalCrossSectionGridViewDriver.ConvertDriftTimesToCollisionalCrossSections(null,
lib1, 2, null),
String.Format(
Resources.CollisionalCrossSectionGridViewDriver_ProcessIonMobilityValues_Cannot_import_measured_ion_mobility_for_sequence__0___no_collisional_cross_section_conversion_parameters_were_provided_for_charge_state__1__,
seq3, 1));
var regressions = new Dictionary <int, RegressionLine> {
{ 1, new RegressionLine(2, 1) }
};
lib = new List <LibraryIonMobilityInfo> {
new LibraryIonMobilityInfo("test", dictCCS2)
};
peptideTimes = CollisionalCrossSectionGridViewDriver.ConvertDriftTimesToCollisionalCrossSections(null,
lib, 1, regressions);
validatingIonMobilityPeptides = peptideTimes as ValidatingIonMobilityPeptide[] ?? peptideTimes.ToArray();
Assert.AreEqual(1, validatingIonMobilityPeptides.Length);
Assert.AreEqual(1.75, validatingIonMobilityPeptides[0].CollisionalCrossSection);
}
public void TestLibIonMobilityInfo()
{
const double HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC = -.01;
var dbIon1 = new DbIonMobilityPeptide("JKLMN", 1.2, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
{
Id = 12345
};
var dbIon2 = new DbIonMobilityPeptide(dbIon1);
DbIonMobilityPeptide dbIon3 = null;
Assert.AreEqual(dbIon1.GetHashCode(), dbIon2.GetHashCode());
Assert.IsFalse(dbIon1.Equals(null));
Assert.IsTrue(dbIon1.Equals(dbIon2 as object));
// ReSharper disable once ExpressionIsAlwaysNull
Assert.IsFalse(dbIon1.Equals(dbIon3 as object));
Assert.IsTrue(dbIon1.Equals(dbIon1));
Assert.IsTrue(dbIon1.Equals(dbIon1 as object));
Assert.IsTrue(dbIon1.Equals(dbIon2));
dbIon1.CollisionalCrossSection = 1.3;
dbIon1.PeptideModSeq = "foo";
Assert.AreNotEqual(dbIon1.CollisionalCrossSection, dbIon2.CollisionalCrossSection);
Assert.AreNotEqual(dbIon1.Sequence, dbIon2.Sequence);
Assert.AreNotEqual(dbIon1.PeptideModSeq, dbIon2.PeptideModSeq);
var dictCCS1 = new Dictionary <LibKey, IonMobilityInfo[]>();
var ccs1 = new List <IonMobilityInfo> {
new IonMobilityInfo(1, true, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC), new IonMobilityInfo(2, true, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
}; // Collisional cross sections
var ccs2 = new List <IonMobilityInfo> {
new IonMobilityInfo(3, true, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC), new IonMobilityInfo(4, true, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
}; // Collisional cross sections
const string seq1 = "JKLM";
const string seq2 = "KLMN";
dictCCS1.Add(new LibKey(seq1, 1), ccs1.ToArray());
dictCCS1.Add(new LibKey(seq2, 1), ccs2.ToArray());
var lib = new List <LibraryIonMobilityInfo> {
new LibraryIonMobilityInfo("test", dictCCS1)
};
var peptideTimes = CollisionalCrossSectionGridViewDriver.ConvertDriftTimesToCollisionalCrossSections(null,
lib, 1, null);
var validatingIonMobilityPeptides = peptideTimes as ValidatingIonMobilityPeptide[] ?? peptideTimes.ToArray();
Assert.AreEqual(2, validatingIonMobilityPeptides.Count());
Assert.AreEqual(1.5, validatingIonMobilityPeptides[0].CollisionalCrossSection);
Assert.AreEqual(3.5, validatingIonMobilityPeptides[1].CollisionalCrossSection);
Assert.AreEqual(HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC, validatingIonMobilityPeptides[1].HighEnergyDriftTimeOffsetMsec);
var dictCCS2 = new Dictionary <LibKey, IonMobilityInfo[]>();
var ccs3 = new List <IonMobilityInfo> {
new IonMobilityInfo(4, false, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC), new IonMobilityInfo(5, false, HIGH_ENERGY_DRIFT_TIME_OFFSET_MSEC)
}; // Drift times
const string seq3 = "KLMNJ";
dictCCS2.Add(new LibKey(seq3, 1), ccs3.ToArray());
lib.Add(new LibraryIonMobilityInfo("test2", dictCCS2));
List <LibraryIonMobilityInfo> lib1 = lib;
AssertEx.ThrowsException <Exception>(() => CollisionalCrossSectionGridViewDriver.ConvertDriftTimesToCollisionalCrossSections(null,
lib1, 2, null),
String.Format(
Resources.CollisionalCrossSectionGridViewDriver_ProcessIonMobilityValues_Cannot_import_measured_drift_time_for_sequence__0___no_collisional_cross_section_conversion_parameters_were_provided_for_charge_state__1__,
seq3, 1));
var regressions = new Dictionary <int, RegressionLine> {
{ 1, new RegressionLine(2, 1) }
};
lib = new List <LibraryIonMobilityInfo> {
new LibraryIonMobilityInfo("test", dictCCS2)
};
peptideTimes = CollisionalCrossSectionGridViewDriver.ConvertDriftTimesToCollisionalCrossSections(null,
lib, 1, regressions);
validatingIonMobilityPeptides = peptideTimes as ValidatingIonMobilityPeptide[] ?? peptideTimes.ToArray();
Assert.AreEqual(1, validatingIonMobilityPeptides.Count());
Assert.AreEqual(1.75, validatingIonMobilityPeptides[0].CollisionalCrossSection);
}