public void Test1()
{
TargetedWorkflowParameters o16o18workflowParameters = new O16O18WorkflowParameters();
var parentWorkflow = new O16O18IqWorkflow(o16o18workflowParameters);
TargetedWorkflowParameters workflowParameters = new BasicTargetedWorkflowParameters();
var childWorkflow = new BasicIqWorkflow(workflowParameters);
IqTarget parentTarget = new IqChargeStateTarget();
IqTarget childTarget1 = new IqChargeStateTarget();
IqTarget childTarget2 = new IqChargeStateTarget();
IqTarget childTarget3 = new IqChargeStateTarget();
parentTarget.AddTarget(childTarget1);
parentTarget.AddTarget(childTarget2);
parentTarget.AddTarget(childTarget3);
var workflowAssigner = new IqWorkflowAssigner();
workflowAssigner.AssignWorkflowToParent(parentWorkflow, parentTarget);
workflowAssigner.AssignWorkflowToChildren(childWorkflow, parentTarget);
Assert.IsNotNull(parentTarget.ChildTargets().First().Workflow);
var childTargets = parentTarget.ChildTargets();
foreach (var childTarget in childTargets)
{
Assert.IsTrue(childTarget.Workflow is BasicIqWorkflow);
}
Assert.IsTrue(parentTarget.Workflow is O16O18IqWorkflow);
}
public void ChromCorrelatorTest1()
{
var rawFilename = @"D:\Data\O16O18\Vlad_Mouse\mhp_plat_test_1_14April13_Frodo_12-12-04.raw";
var run = new RunFactory().CreateRun(rawFilename);
WorkflowExecutorBaseParameters executorBaseParameters = new BasicTargetedWorkflowExecutorParameters();
var executor = new IqExecutor(executorBaseParameters, run);
executor.LoadChromData(run);
var workflowAssigner = new IqWorkflowAssigner();
TargetedWorkflowParameters workflowParameters = new O16O18WorkflowParameters();
IqWorkflow workflow = new O16O18IqWorkflow(run, workflowParameters);
IqTarget iqTarget = new IqChargeStateTarget();
iqTarget.EmpiricalFormula = "C58H100N18O20";
iqTarget.Code = "GAAQNIIPASTGAAK";
iqTarget.ID = 1093;
iqTarget.ChargeState = 0;
var iqTargetList = new List <IqTarget>();
iqTargetList.Add(iqTarget);
var utilities = new IqTargetUtilities();
utilities.CreateChildTargets(iqTargetList);
workflowAssigner.AssignWorkflowToParent(workflow, iqTargetList);
workflowAssigner.AssignWorkflowToChildren(workflow, iqTargetList);
var theorFeatureGenerator = new JoshTheorFeatureGenerator();
foreach (var target in iqTarget.ChildTargets())
{
utilities.UpdateTargetMissingInfo(target);
target.TheorIsotopicProfile = theorFeatureGenerator.GenerateTheorProfile(target.EmpiricalFormula, target.ChargeState);
}
foreach (var childTarget in iqTarget.ChildTargets())
{
var result = childTarget.CreateResult();
var correlator = new O16O18ChromCorrelator(7, 0.1, 20, Globals.ToleranceUnit.PPM);
var corrData = correlator.CorrelateData(run, result, 5700, 6500);
var corrDataItem1 = corrData.CorrelationDataItems.First();
Console.WriteLine("z= \t" + childTarget.ChargeState + "\tCorrelationData (slope,intercept,rsquared)= \t" + corrDataItem1);
}
}