public static void TestMultipleFilesRunner()
{
foreach (var modFile in Directory.GetFiles(@"Mods"))
{
GlobalVariables.AddMods(PtmListLoader.ReadModsFromFile(modFile));
}
CalibrationTask task1 = new CalibrationTask
{
CommonParameters = new CommonParameters
(
digestionParams: new DigestionParams(maxMissedCleavages: 0, minPeptideLength: 1, initiatorMethionineBehavior: InitiatorMethionineBehavior.Retain),
listOfModsVariable: new List <(string, string)> {
("Common Variable", "Oxidation of M")
},
public static void TestMultipleFilesRunner()
{
#region Setup tasks
foreach (var modFile in Directory.GetFiles(@"Mods"))
{
GlobalVariables.AddMods(PtmListLoader.ReadModsFromFile(modFile));
}
CalibrationTask task1 = new CalibrationTask
{
CommonParameters = new CommonParameters
{
DigestionParams = new DigestionParams
{
MaxMissedCleavages = 0,
MinPeptideLength = null,
InitiatorMethionineBehavior = InitiatorMethionineBehavior.Retain
},
ListOfModsVariable = new List <(string, string)> {
("Common Variable", "Oxidation of M")
},
private static void Main(string[] args)
{
Console.WriteLine("Welcome to MetaMorpheus");
Console.WriteLine(GlobalVariables.MetaMorpheusVersion);
var p = new FluentCommandLineParser <ApplicationArguments>();
p.Setup(arg => arg.Tasks)
.As('t', "tasks")
.SetDefault(new List <string>())
.WithDescription("Single-task TOMLs.");
p.Setup(arg => arg.OutputFolder)
.As('o', "outputFolder")
.SetDefault(null)
.WithDescription("Folder into which to place results.");
p.Setup(arg => arg.MetaTasks)
.As('m', "meta-task")
.SetDefault(new List <string>())
.WithDescription("Multi-task TOMLs.");
p.Setup(arg => arg.Spectra)
.As('s', "spectra")
.Required()
.WithDescription("Spectra to analyze.");
p.Setup(arg => arg.Databases)
.As('d', "databases")
.Required()
.WithDescription("Protein sequence databases (FASTA, XML).");
p.SetupHelp("h", "help")
.Callback(text => Console.WriteLine(text));
var result = p.Parse(args);
if (p.Object.MetaTasks != null && (p.Object.MetaTasks.Count != 0 || p.Object.Tasks.Count != 0))
{
if (!result.HasErrors)
{
MetaMorpheusEngine.WarnHandler += WarnHandler;
MetaMorpheusEngine.OutProgressHandler += MyEngine_outProgressHandler;
MetaMorpheusEngine.StartingSingleEngineHander += MyEngine_startingSingleEngineHander;
MetaMorpheusEngine.FinishedSingleEngineHandler += MyEngine_finishedSingleEngineHandler;
MetaMorpheusTask.WarnHandler += WarnHandler;
MetaMorpheusTask.LogHandler += LogHandler;
MetaMorpheusTask.StartingSingleTaskHander += MyTaskEngine_startingSingleTaskHander;
MetaMorpheusTask.FinishedSingleTaskHandler += MyTaskEngine_finishedSingleTaskHandler;
MetaMorpheusTask.FinishedWritingFileHandler += MyTaskEngine_finishedWritingFileHandler;
foreach (var db in p.Object.Databases)
{
if (!Path.GetExtension(db).Equals(".fasta"))
{
GlobalVariables.AddMods(UsefulProteomicsDatabases.ProteinDbLoader.GetPtmListFromProteinXml(db).OfType <Modification>(), true);
// print any error messages reading the mods to the console
foreach (var error in GlobalVariables.ErrorsReadingMods)
{
Console.WriteLine(error);
}
GlobalVariables.ErrorsReadingMods.Clear();
}
}
List <(string, MetaMorpheusTask)> taskList = new List <(string, MetaMorpheusTask)>();
for (int i = 0; i < p.Object.Tasks.Count; i++)
{
var filePath = p.Object.Tasks[i];
var uhum = Toml.ReadFile(filePath, MetaMorpheusTask.tomlConfig);
switch (uhum.Get <string>("TaskType"))
{
case "Search":
var ye1 = Toml.ReadFile <SearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "SearchTask", ye1));
break;
case "Calibrate":
var ye2 = Toml.ReadFile <CalibrationTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "CalibrationTask", ye2));
break;
case "Gptmd":
var ye3 = Toml.ReadFile <GptmdTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "GptmdTask", ye3));
break;
case "XLSearch":
var ye4 = Toml.ReadFile <XLSearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "XLSearchTask", ye4));
break;
default:
Console.WriteLine(uhum.Get <string>("TaskType") + " is not a known task type! Skipping.");
break;
}
}
for (int i = 0; i < p.Object.MetaTasks.Count; i++)
{
var filePath = p.Object.MetaTasks[i];
var uhum = Toml.ReadFile(filePath, MetaMorpheusTask.tomlConfig);
switch (uhum.Get <string>("TaskType"))
{
case "Search":
Console.WriteLine("Search tasks are individual tasks. Please use -t for task instead of -m. Skipping.");
break;
case "Calibrate":
Console.WriteLine("Calibrate tasks are individual tasks. Please use -t for task instead of -m. Skipping.");
break;
case "Gptmd":
Console.WriteLine("Gptmd tasks are individual tasks. Please use -t for task instead of -m. Skipping.");
break;
case "XLSearch":
Console.WriteLine("XLSearch tasks are individual tasks. Please use -t for task instead of -m. Skipping.");
break;
default:
Console.WriteLine(uhum.Get <string>("TaskType") + " is not a known task type! Skipping.");
break;
}
}
List <string> startingRawFilenameList = p.Object.Spectra.Select(b => Path.GetFullPath(b)).ToList();
List <DbForTask> startingXmlDbFilenameList = p.Object.Databases.Select(b => new DbForTask(Path.GetFullPath(b), IsContaminant(b))).ToList();
string outputFolder = p.Object.OutputFolder;
if (outputFolder == null)
{
var pathOfFirstSpectraFile = Path.GetDirectoryName(startingRawFilenameList.First());
outputFolder = Path.Combine(pathOfFirstSpectraFile, @"$DATETIME");
}
EverythingRunnerEngine a = new EverythingRunnerEngine(taskList, startingRawFilenameList, startingXmlDbFilenameList, outputFolder);
try
{
a.Run();
}
catch (Exception e)
{
while (e.InnerException != null)
{
e = e.InnerException;
}
var message = "Run failed, Exception: " + e.Message;
Console.WriteLine(message);
}
}
else
{
Console.WriteLine("Error Text:" + result.ErrorText);
}
}
else
{
Console.WriteLine("Error Text: No toml file was specified. Use -t for tasks or -m for meta-tasks.");
}
}
private static int Run(CommandLineSettings settings)
{
int errorCode = 0;
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("Welcome to MetaMorpheus");
}
if (settings.CustomDataDirectory != null)
{
GlobalVariables.UserSpecifiedDataDir = settings.CustomDataDirectory;
}
GlobalVariables.SetUpGlobalVariables();
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine(GlobalVariables.MetaMorpheusVersion);
}
try
{
settings.ValidateCommandLineSettings();
CommandLineSettings = settings;
}
catch (Exception e)
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("MetaMorpheus encountered the following error:" + Environment.NewLine + e.Message);
}
errorCode = 2;
return(errorCode);
}
if (settings.GenerateDefaultTomls)
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("Generating default tomls at location: " + settings.OutputFolder);
}
CommandLineSettings.GenerateDefaultTaskTomls(settings.OutputFolder);
return(errorCode);
}
// set up microvignette
if (settings.RunMicroVignette)
{
// set up the spectra file
settings.Spectra.Clear();
settings.Spectra.Add(Path.Combine(GlobalVariables.DataDir, @"Data", "SmallCalibratible_Yeast.mzML"));
// set up the database
settings.Databases.Clear();
settings.Databases.Add(Path.Combine(GlobalVariables.DataDir, @"Data", "SmallYeast.fasta"));
// set up the tasks (calibration, GPTMD, search)
settings.Tasks.Clear();
CommandLineSettings.GenerateDefaultTaskTomls(settings.OutputFolder);
settings.Tasks.Add(Path.Combine(settings.OutputFolder, "CalibrationTask.toml"));
settings.Tasks.Add(Path.Combine(settings.OutputFolder, "GptmdTask.toml"));
settings.Tasks.Add(Path.Combine(settings.OutputFolder, "SearchTask.toml"));
}
MetaMorpheusEngine.WarnHandler += WarnHandler;
MetaMorpheusEngine.OutProgressHandler += MyEngine_outProgressHandler;
MetaMorpheusEngine.StartingSingleEngineHander += MyEngine_startingSingleEngineHander;
MetaMorpheusEngine.FinishedSingleEngineHandler += MyEngine_finishedSingleEngineHandler;
MetaMorpheusTask.WarnHandler += WarnHandler;
MetaMorpheusTask.LogHandler += LogHandler;
MetaMorpheusTask.StartingSingleTaskHander += MyTaskEngine_startingSingleTaskHander;
MetaMorpheusTask.FinishedSingleTaskHandler += MyTaskEngine_finishedSingleTaskHandler;
MetaMorpheusTask.FinishedWritingFileHandler += MyTaskEngine_finishedWritingFileHandler;
bool containsRawFiles = settings.Spectra.Select(v => Path.GetExtension(v).ToLowerInvariant()).Any(v => v == ".raw");
if (containsRawFiles && !GlobalVariables.GlobalSettings.UserHasAgreedToThermoRawFileReaderLicence)
{
// write the Thermo RawFileReader licence agreement
Console.WriteLine(ThermoRawFileReaderLicence.ThermoLicenceText);
Console.WriteLine("\nIn order to search Thermo .raw files, you must agree to the above terms. Do you agree to the above terms? y/n\n");
string res = Console.ReadLine().ToLowerInvariant();
if (res == "y")
{
var newGlobalSettings = new GlobalSettings
{
UserHasAgreedToThermoRawFileReaderLicence = true,
WriteExcelCompatibleTSVs = GlobalVariables.GlobalSettings.WriteExcelCompatibleTSVs
};
Toml.WriteFile <GlobalSettings>(newGlobalSettings, Path.Combine(GlobalVariables.DataDir, @"settings.toml"));
GlobalVariables.GlobalSettings = newGlobalSettings;
}
else
{
Console.WriteLine("Thermo licence has been declined. Exiting MetaMorpheus. You can still search .mzML and .mgf files without agreeing to the Thermo licence.");
errorCode = 3;
return(errorCode);
}
}
foreach (var db in settings.Databases)
{
if (!Path.GetExtension(db).Equals(".fasta"))
{
GlobalVariables.AddMods(UsefulProteomicsDatabases.ProteinDbLoader.GetPtmListFromProteinXml(db).OfType <Modification>(), true);
// print any error messages reading the mods to the console
foreach (var error in GlobalVariables.ErrorsReadingMods)
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine(error);
}
}
GlobalVariables.ErrorsReadingMods.Clear();
}
}
List <(string, MetaMorpheusTask)> taskList = new List <(string, MetaMorpheusTask)>();
var tasks = settings.Tasks.ToList();
for (int i = 0; i < tasks.Count; i++)
{
var filePath = tasks[i];
var toml = Toml.ReadFile(filePath, MetaMorpheusTask.tomlConfig);
switch (toml.Get <string>("TaskType"))
{
case "Search":
var searchTask = Toml.ReadFile <SearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "SearchTask", searchTask));
break;
case "Calibrate":
var calibrationTask = Toml.ReadFile <CalibrationTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "CalibrationTask", calibrationTask));
break;
case "Gptmd":
var GptmdTask = Toml.ReadFile <GptmdTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "GptmdTask", GptmdTask));
break;
case "XLSearch":
var XlTask = Toml.ReadFile <XLSearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "XLSearchTask", XlTask));
break;
case "GlycoSearch":
var GlycoTask = Toml.ReadFile <GlycoSearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "GlycoSearchTask", GlycoTask));
break;
default:
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine(toml.Get <string>("TaskType") + " is not a known task type! Skipping.");
}
break;
}
}
List <string> startingRawFilenameList = settings.Spectra.Select(b => Path.GetFullPath(b)).ToList();
List <DbForTask> startingXmlDbFilenameList = settings.Databases.Select(b => new DbForTask(Path.GetFullPath(b), IsContaminant(b))).ToList();
// check that experimental design is defined if normalization is enabled
var searchTasks = taskList
.Where(p => p.Item2.TaskType == MyTask.Search)
.Select(p => (SearchTask)p.Item2);
string pathToExperDesign = Directory.GetParent(startingRawFilenameList.First()).FullName;
pathToExperDesign = Path.Combine(pathToExperDesign, GlobalVariables.ExperimentalDesignFileName);
if (!File.Exists(pathToExperDesign))
{
if (searchTasks.Any(p => p.SearchParameters.Normalize))
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("Experimental design file was missing! This must be defined to do normalization. Download a template from https://github.com/smith-chem-wisc/MetaMorpheus/wiki/Experimental-Design");
}
return(5);
}
}
else
{
ExperimentalDesign.ReadExperimentalDesign(pathToExperDesign, startingRawFilenameList, out var errors);
if (errors.Any())
{
if (searchTasks.Any(p => p.SearchParameters.Normalize))
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
foreach (var error in errors)
{
Console.WriteLine(error);
}
}
return(5);
}
else
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("An experimental design file was found, but an error " +
"occurred reading it. Do you wish to continue with an empty experimental design? (This will delete your experimental design file) y/n" +
"\nThe error was: " + errors.First());
var result = Console.ReadLine();
if (result.ToLowerInvariant() == "y" || result.ToLowerInvariant() == "yes")
{
File.Delete(pathToExperDesign);
}
else
{
return(5);
}
}
else
{
// just continue on if verbosity is on "none"
File.Delete(pathToExperDesign);
}
}
}
else
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("Read ExperimentalDesign.tsv successfully");
}
}
}
EverythingRunnerEngine a = new EverythingRunnerEngine(taskList, startingRawFilenameList, startingXmlDbFilenameList, settings.OutputFolder);
try
{
a.Run();
}
catch (Exception e)
{
while (e.InnerException != null)
{
e = e.InnerException;
}
var message = "Run failed, Exception: " + e.Message;
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine(message);
}
errorCode = 4;
}
return(errorCode);
}
public static void TestPrunedDatabase()
{
//Create Search Task
SearchTask task1 = new SearchTask
{
SearchParameters = new SearchParameters
{
WritePrunedDatabase = true,
SearchTarget = true,
MassDiffAcceptorType = MassDiffAcceptorType.Exact,
ModsToWriteSelection = new Dictionary <string, int>
{
{ "ConnorModType", 1 }
}
},
CommonParameters = new CommonParameters(digestionParams: new DigestionParams(minPeptideLength: 5))
};
//add task to task list
List <(string, MetaMorpheusTask)> taskList = new List <(string, MetaMorpheusTask)>
{
("task1", task1)
};
ModificationMotif.TryGetMotif("P", out ModificationMotif motif);
var connorMod = new Modification(_originalId: "ConnorMod on P", _modificationType: "ConnorModType", _target: motif, _locationRestriction: "Anywhere.", _monoisotopicMass: 10);
GlobalVariables.AddMods(new List <Modification>
{
connorMod
}, false);
//create modification lists
List <Modification> variableModifications = GlobalVariables.AllModsKnown.OfType <Modification>()
.Where(b => task1.CommonParameters.ListOfModsVariable.Contains((b.ModificationType, b.IdWithMotif))).ToList();
//add modification to Protein object
var dictHere = new Dictionary <int, List <Modification> >();
Modification modToAdd = connorMod;
Modification modToAdd2 = connorMod;
dictHere.Add(1, new List <Modification> {
modToAdd
});
dictHere.Add(3, new List <Modification> {
modToAdd2
});
//protein Creation (One with mod and one without)
Protein TestProteinWithMod = new Protein("PEPTID", "accession1", "organism", new List <Tuple <string, string> >(), dictHere);
//First Write XML Database
string xmlName = "okkk.xml";
//Add Mod to list and write XML input database
Dictionary <string, HashSet <Tuple <int, Modification> > > modList = new Dictionary <string, HashSet <Tuple <int, Modification> > >();
var Hash = new HashSet <Tuple <int, Modification> >
{
new Tuple <int, Modification>(3, modToAdd)
};
modList.Add("test", Hash);
ProteinDbWriter.WriteXmlDatabase(modList, new List <Protein> {
TestProteinWithMod
}, xmlName);
//now write MZML file
var protein = ProteinDbLoader.LoadProteinXML(xmlName, true,
DecoyType.Reverse, new List <Modification>(), false, new List <string>(), out Dictionary <string, Modification> ok);
//Dictionary 'ok' contains unknown modifications. There are no unknown modifications in this test.
Assert.AreEqual(0, ok.Count);
//One protein is read from the .xml database and one decoy is created. Therefore, the list of proteins contains 2 entries.
Assert.AreEqual(2, protein.Count);
//The original database had two localized mods on the protein. Therefore. both protein and decoy should have two mods.
Assert.AreEqual(2, protein[0].OneBasedPossibleLocalizedModifications.Count);
List <int> foundResidueIndicies = protein[0].OneBasedPossibleLocalizedModifications.Select(k => k.Key).ToList();
List <int> expectedResidueIndices = new List <int>()
{
1, 3
};
Assert.That(foundResidueIndicies, Is.EquivalentTo(expectedResidueIndices));
Assert.AreEqual(2, protein[1].OneBasedPossibleLocalizedModifications.Count);
foundResidueIndicies = protein[1].OneBasedPossibleLocalizedModifications.Select(k => k.Key).ToList();
expectedResidueIndices = new List <int>()
{
4, 6
}; //originally modified residues are now at the end in the decoy
Assert.That(foundResidueIndicies, Is.EquivalentTo(expectedResidueIndices));
var thisOk = ok; //for debugging
var commonParamsAtThisPoint = task1.CommonParameters.DigestionParams; //for debugging
var digestedList = protein[0].Digest(task1.CommonParameters.DigestionParams, new List <Modification> {
},
variableModifications).ToList();
Assert.AreEqual(4, digestedList.Count);
//Set Peptide with 1 mod at position 3
PeptideWithSetModifications pepWithSetMods1 = digestedList[1];
//Finally Write MZML file
Assert.AreEqual("PEP[ConnorModType:ConnorMod on P]TID", pepWithSetMods1.FullSequence);//this might be base sequence
MsDataFile myMsDataFile = new TestDataFile(new List <PeptideWithSetModifications> {
pepWithSetMods1
});
string mzmlName = @"hello.mzML";
IO.MzML.MzmlMethods.CreateAndWriteMyMzmlWithCalibratedSpectra(myMsDataFile, mzmlName, false);
//run!
string outputFolder = Path.Combine(TestContext.CurrentContext.TestDirectory, @"TestPrunedDatabase");
var engine = new EverythingRunnerEngine(taskList, new List <string> {
mzmlName
},
new List <DbForTask> {
new DbForTask(xmlName, false)
}, outputFolder);
engine.Run();
string final = Path.Combine(MySetUpClass.outputFolder, "task1", "okkkpruned.xml");
var proteins = ProteinDbLoader.LoadProteinXML(final, true, DecoyType.Reverse, new List <Modification>(), false, new List <string>(), out ok);
//check length
Assert.AreEqual(1, proteins[0].OneBasedPossibleLocalizedModifications.Count);
//check location (key)
Assert.AreEqual(true, proteins[0].OneBasedPossibleLocalizedModifications.ContainsKey(3));
List <Modification> listOfMods = proteins[0].OneBasedPossibleLocalizedModifications[3];
//check Type, count, ID
Assert.AreEqual(listOfMods[0].ModificationType, "ConnorModType");
Assert.AreEqual(listOfMods[0].IdWithMotif, "ConnorMod on P");
Assert.AreEqual(listOfMods.Count, 1);
Directory.Delete(outputFolder, true);
File.Delete(xmlName);
File.Delete(mzmlName);
}
public static void TestUserModSelectionInPrunedDB()
{
List <(string, string)> listOfModsFixed = new List <(string, string)> {
("Common Fixed", "Carbamidomethyl of C"), ("Common Fixed", "Carbamidomethyl of U")
};
//Create Search Task
SearchTask task5 = new SearchTask
{
SearchParameters = new SearchParameters
{
WritePrunedDatabase = true,
SearchTarget = true,
MassDiffAcceptorType = MassDiffAcceptorType.Exact,
},
CommonParameters = new CommonParameters(listOfModsFixed: listOfModsFixed)
};
task5.SearchParameters.ModsToWriteSelection["Mod"] = 0;
task5.SearchParameters.ModsToWriteSelection["Common Fixed"] = 1;
task5.SearchParameters.ModsToWriteSelection["Glycan"] = 2;
task5.SearchParameters.ModsToWriteSelection["missing"] = 3;
//add task 1 to task list
List <(string, MetaMorpheusTask)> taskList = new List <(string, MetaMorpheusTask)> {
("task5", task5)
};
ModificationMotif.TryGetMotif("P", out ModificationMotif motif);
ModificationMotif.TryGetMotif("E", out ModificationMotif motif2);
var connorMod = new Modification(_originalId: "ModToNotAppear", _modificationType: "Mod", _target: motif, _locationRestriction: "Anywhere.", _monoisotopicMass: 10);
var connorMod2 = new Modification(_originalId: "Default(Mod in DB and Observed)", _modificationType: "Common Fixed", _target: motif, _locationRestriction: "Anywhere.", _monoisotopicMass: 10);
var connorMod3 = new Modification(_originalId: "ModToAlwaysAppear", _modificationType: "Glycan", _target: motif, _locationRestriction: "Anywhere.", _monoisotopicMass: 10);
var connorMod4 = new Modification(_originalId: "ModObservedNotinDB", _modificationType: "missing", _target: motif2, _locationRestriction: "Anywhere.", _monoisotopicMass: 5);
GlobalVariables.AddMods(new List <Modification>
{
connorMod,
connorMod2,
connorMod3,
connorMod4
}, false);
//create modification lists
List <Modification> variableModifications = GlobalVariables.AllModsKnown.OfType <Modification>().Where(b => task5.CommonParameters.ListOfModsVariable.Contains
((b.ModificationType, b.IdWithMotif))).ToList();
List <Modification> fixedModifications = GlobalVariables.AllModsKnown.OfType <Modification>().Where(b => task5.CommonParameters.ListOfModsFixed.Contains
((b.ModificationType, b.IdWithMotif))).ToList();
//add modification to Protein object
var dictHere = new Dictionary <int, List <Modification> >();
Modification modToAdd = connorMod;
Modification modToAdd2 = connorMod2;
Modification modToAdd3 = connorMod3;
Modification modToAdd4 = connorMod4;
//add Fixed modifcation so can test if mod that is observed and not in DB
fixedModifications.Add(connorMod4);
listOfModsFixed.Add((connorMod4.ModificationType, connorMod4.IdWithMotif));
dictHere.Add(1, new List <Modification> {
modToAdd
});
dictHere.Add(2, new List <Modification> {
modToAdd2
}); //default
dictHere.Add(3, new List <Modification> {
modToAdd3
}); //Alway Appear
var dictHere2 = new Dictionary <int, List <Modification> >
{
{ 1, new List <Modification> {
modToAdd
} },
{ 2, new List <Modification> {
modToAdd2
} }, //default
{ 3, new List <Modification> {
modToAdd3
} }, //Alway Appear
{ 4, new List <Modification> {
modToAdd4
} } //observed
};
//protein Creation (One with mod and one without)
Protein TestProteinWithModForDB = new Protein("PPPPPPPPPPE", "accession1", "organism", new List <Tuple <string, string> >(), dictHere);
Protein TestProteinWithModObsevred = new Protein("PPPPPPPPPPE", "accession1", "organism", new List <Tuple <string, string> >(), dictHere2);
//First Write XML Database
string xmlName = "selectedMods.xml";
string xmlName2 = "selectedModsObvs.xml";
//Add Mod to list and write XML input database
Dictionary <string, HashSet <Tuple <int, Modification> > > modList = new Dictionary <string, HashSet <Tuple <int, Modification> > >();
var Hash = new HashSet <Tuple <int, Modification> >
{
new Tuple <int, Modification>(1, modToAdd),
new Tuple <int, Modification>(2, modToAdd2),
new Tuple <int, Modification>(3, modToAdd3),
new Tuple <int, Modification>(4, modToAdd4), //Observed Only
};
modList.Add("test", Hash);
ProteinDbWriter.WriteXmlDatabase(modList, new List <Protein> {
TestProteinWithModForDB
}, xmlName);
//Add Observed Only
modList.Add("test2", Hash);
ProteinDbWriter.WriteXmlDatabase(modList, new List <Protein> {
TestProteinWithModObsevred
}, xmlName2);
//now create MZML data
var protein = ProteinDbLoader.LoadProteinXML(xmlName2, true, DecoyType.Reverse, new List <Modification>(), false, new List <string>(), out Dictionary <string, Modification> ok);
var digestedList = protein[0].Digest(task5.CommonParameters.DigestionParams, fixedModifications, variableModifications).ToList();
//Set Peptide with 1 mod at position 3
PeptideWithSetModifications pepWithSetMods1 = digestedList[0];
PeptideWithSetModifications pepWithSetMods2 = digestedList[1];
PeptideWithSetModifications pepWithSetMods3 = digestedList[2];
PeptideWithSetModifications pepWithSetMods4 = digestedList[3];
PeptideWithSetModifications pepWithSetMods5 = digestedList[4];
//CUSTOM PEP
MsDataFile myMsDataFile = new TestDataFile(new List <PeptideWithSetModifications>
{
pepWithSetMods1, pepWithSetMods2, pepWithSetMods3, pepWithSetMods4, pepWithSetMods5
});
string mzmlName = @"newMzml.mzML";
IO.MzML.MzmlMethods.CreateAndWriteMyMzmlWithCalibratedSpectra(myMsDataFile, mzmlName, false);
//make sure this runs correctly
//run!
string outputFolder = Path.Combine(TestContext.CurrentContext.TestDirectory, @"TestUserModSelectionInPrunedDB");
var engine = new EverythingRunnerEngine(taskList, new List <string> {
mzmlName
}, new List <DbForTask> {
new DbForTask(xmlName, false)
}, outputFolder);
engine.Run();
string final = Path.Combine(MySetUpClass.outputFolder, "task5", "selectedModspruned.xml");
var proteins = ProteinDbLoader.LoadProteinXML(final, true, DecoyType.Reverse, new List <Modification>(), false, new List <string>(), out ok);
var Dlist = proteins[0].GetVariantProteins().SelectMany(vp => vp.Digest(task5.CommonParameters.DigestionParams, fixedModifications, variableModifications)).ToList();
Assert.AreEqual(Dlist[0].NumFixedMods, 1);
//check length
Assert.AreEqual(proteins[0].OneBasedPossibleLocalizedModifications.Count, 3);
List <Modification> listOfLocalMods = new List <Modification>();
listOfLocalMods.AddRange(proteins[0].OneBasedPossibleLocalizedModifications[2]);
listOfLocalMods.AddRange(proteins[0].OneBasedPossibleLocalizedModifications[3]);
listOfLocalMods.AddRange(proteins[0].OneBasedPossibleLocalizedModifications[11]);
//check Type, count, ID
Assert.AreEqual(listOfLocalMods[0].ModificationType, "Common Fixed");
Assert.AreEqual(listOfLocalMods[2].ModificationType, "missing");
Assert.IsFalse(listOfLocalMods.Contains(connorMod)); //make sure that mod set not to show up is not in mod list
Assert.AreEqual(listOfLocalMods[0].IdWithMotif, "Default(Mod in DB and Observed) on P");
Assert.AreEqual(listOfLocalMods[1].IdWithMotif, "ModToAlwaysAppear on P");
//Makes sure Mod that was not in the DB but was observed is in pruned DB
Assert.AreEqual(listOfLocalMods[2].IdWithMotif, "ModObservedNotinDB on E");
Assert.AreEqual(listOfLocalMods.Count, 3);
Directory.Delete(outputFolder, true);
File.Delete(mzmlName);
File.Delete(xmlName);
File.Delete(xmlName2);
}
public static void TestEverythingRunner()
{
foreach (var modFile in Directory.GetFiles(@"Mods"))
{
GlobalVariables.AddMods(PtmListLoader.ReadModsFromFile(modFile));
}
CalibrationTask task1 = new CalibrationTask
{
CommonParameters = new CommonParameters(digestionParams: new DigestionParams(maxMissedCleavages: 0, minPeptideLength: 1, initiatorMethionineBehavior: InitiatorMethionineBehavior.Retain)),
CalibrationParameters = new CalibrationParameters
{
WriteIntermediateFiles = true,
NumFragmentsNeededForEveryIdentification = 6,
}
};
GptmdTask task2 = new GptmdTask
{
CommonParameters = new CommonParameters()
};
SearchTask task3 = new SearchTask
{
CommonParameters = new CommonParameters(),
SearchParameters = new SearchParameters
{
DoParsimony = true,
SearchTarget = true,
SearchType = SearchType.Modern
}
};
SearchTask task4 = new SearchTask
{
CommonParameters = new CommonParameters(),
SearchParameters = new SearchParameters
{
SearchType = SearchType.Modern,
}
};
List <(string, MetaMorpheusTask)> taskList = new List <(string, MetaMorpheusTask)> {
("task1", task1),
("task2", task2),
("task3", task3),
("task4", task4),
};
List <ModificationWithMass> variableModifications = GlobalVariables.AllModsKnown.OfType <ModificationWithMass>().Where(b => task1.CommonParameters.ListOfModsVariable.Contains((b.modificationType, b.id))).ToList();
List <ModificationWithMass> fixedModifications = GlobalVariables.AllModsKnown.OfType <ModificationWithMass>().Where(b => task1.CommonParameters.ListOfModsFixed.Contains((b.modificationType, b.id))).ToList();
// Generate data for files
Protein ParentProtein = new Protein("MPEPTIDEKANTHE", "accession1");
var digestedList = ParentProtein.Digest(task1.CommonParameters.DigestionParams, fixedModifications, variableModifications).ToList();
Assert.AreEqual(3, digestedList.Count);
PeptideWithSetModifications pepWithSetMods1 = digestedList[0];
PeptideWithSetModifications pepWithSetMods2 = digestedList[2];
var dictHere = new Dictionary <int, List <Modification> >();
ModificationMotif.TryGetMotif("E", out ModificationMotif motif);
dictHere.Add(3, new List <Modification> {
new ModificationWithMass("21", null, motif, TerminusLocalization.Any, 21.981943)
});
Protein ParentProteinToNotInclude = new Protein("MPEPTIDEK", "accession2", "organism", new List <Tuple <string, string> >(), dictHere);
digestedList = ParentProteinToNotInclude.Digest(task1.CommonParameters.DigestionParams, fixedModifications, variableModifications).ToList();
MsDataFile myMsDataFile = new TestDataFile(new List <PeptideWithSetModifications> {
pepWithSetMods1, pepWithSetMods2, digestedList[1]
});
Protein proteinWithChain = new Protein("MAACNNNCAA", "accession3", "organism", new List <Tuple <string, string> >(), new Dictionary <int, List <Modification> >(), new List <ProteolysisProduct> {
new ProteolysisProduct(4, 8, "chain")
}, "name2", "fullname2");
string mzmlName = @"ok.mzML";
IO.MzML.MzmlMethods.CreateAndWriteMyMzmlWithCalibratedSpectra(myMsDataFile, mzmlName, false);
string xmlName = "okk.xml";
ProteinDbWriter.WriteXmlDatabase(new Dictionary <string, HashSet <Tuple <int, Modification> > >(), new List <Protein> {
ParentProtein, proteinWithChain
}, xmlName);
// RUN!
var engine = new EverythingRunnerEngine(taskList, new List <string> {
mzmlName
}, new List <DbForTask> {
new DbForTask(xmlName, false)
}, Environment.CurrentDirectory);
engine.Run();
}
public void SaveCustomMod_Click(object sender, RoutedEventArgs e)
{
string modsDirectory = Path.Combine(GlobalVariables.DataDir, @"Mods");
string customModsPath = Path.Combine(modsDirectory, @"CustomModifications.txt");
List <string> customModsText = new List <string>();
if (!File.Exists(customModsPath))
{
customModsText.Add("Custom Modifications");
}
else
{
customModsText = File.ReadAllLines(customModsPath).ToList();
}
string idText = originalIdTextBox.Text;
string motifText = motifTextBox.Text;
string chemicalFormulaText = chemicalFormulaTextBox.Text;
string modMassText = modMassTextBox.Text;
string neutralLossText = neutralLossTextBox.Text;
string diagnosticIonText = diagnosticIonTextBox.Text;
string modificationTypeText = modificationTypeTextBox.Text;
string locationRestriction = locationRestrictions[locationRestrictionComboBox.Text];
DissociationType disType = GlobalVariables.AllSupportedDissociationTypes[dissociationTypeComboBox.Text];
if (ErrorsDetected(idText, motifText, modMassText, chemicalFormulaText, neutralLossText, modificationTypeText, diagnosticIonText))
{
return;
}
// create custom mod
Dictionary <DissociationType, List <double> > neutralLosses = null;
if (!string.IsNullOrEmpty(neutralLossText))
{
neutralLosses = new Dictionary <DissociationType, List <double> >
{
{ disType, neutralLossText.Split(',').Select(p => double.Parse(p, CultureInfo.InvariantCulture)).ToList() }
};
}
Dictionary <DissociationType, List <double> > diagnosticIons = null;
if (!string.IsNullOrEmpty(diagnosticIonText))
{
diagnosticIons = new Dictionary <DissociationType, List <double> >()
{
{ disType, diagnosticIonText.Split(',').Select(p => double.Parse(p, CultureInfo.InvariantCulture).ToMass(1)).ToList() }
};
}
ModificationMotif.TryGetMotif(motifText, out ModificationMotif finalMotif);
ChemicalFormula chemicalFormula = null;
if (!string.IsNullOrEmpty(chemicalFormulaText))
{
chemicalFormula = ChemicalFormula.ParseFormula(chemicalFormulaText);
}
double?modMass = null;
if (!string.IsNullOrEmpty(modMassText))
{
modMass = double.Parse(modMassText, CultureInfo.InvariantCulture);
}
Modification modification = new Modification(
_originalId: idText,
_modificationType: modificationTypeText,
_target: finalMotif,
_locationRestriction: locationRestriction,
_chemicalFormula: chemicalFormula,
_monoisotopicMass: modMass,
_neutralLosses: neutralLosses,
_diagnosticIons: diagnosticIons);
if (GlobalVariables.AllModsKnownDictionary.ContainsKey(modification.IdWithMotif))
{
MessageBox.Show("A modification already exists with the name: " + modification.IdWithMotif, "Error", MessageBoxButton.OK, MessageBoxImage.Hand);
return;
}
// write custom mod to mods file
// write/read temp file to make sure the mod is readable, then delete it
string tempPath = Path.Combine(modsDirectory, @"temp.txt");
try
{
List <string> temp = new List <string> {
modification.ToString(), @"//"
};
File.WriteAllLines(tempPath, temp);
var parsedMods = UsefulProteomicsDatabases.PtmListLoader.ReadModsFromFile(tempPath, out var errors);
if (parsedMods.Count() != 1)
{
MessageBox.Show("Problem parsing custom mod: One mod was expected, a different number was generated", "Error", MessageBoxButton.OK, MessageBoxImage.Hand);
return;
}
if (errors.Any())
{
string concatErrors = string.Join(Environment.NewLine, errors.Select(p => p.Item2));
MessageBox.Show("Problem(s) parsing custom mod: " + Environment.NewLine + concatErrors, "Error", MessageBoxButton.OK, MessageBoxImage.Hand);
return;
}
File.Delete(tempPath);
}
catch (Exception ex)
{
MessageBox.Show("Problem parsing custom mod: " + ex.Message, "Error", MessageBoxButton.OK, MessageBoxImage.Hand);
File.Delete(tempPath);
return;
}
// delete old custom mods file, write new one
try
{
customModsText.Add(modification.ToString());
customModsText.Add(@"//");
File.Delete(customModsPath);
File.WriteAllLines(customModsPath, customModsText);
}
catch (Exception ex)
{
MessageBox.Show("Problem saving custom mod to file: " + ex.Message, "Error", MessageBoxButton.OK, MessageBoxImage.Hand);
return;
}
GlobalVariables.AddMods(new List <Modification> {
modification
}, false);
DialogResult = true;
}
private static void Main(string[] args)
{
Console.WriteLine("Welcome to MetaMorpheus");
Console.WriteLine(GlobalVariables.MetaMorpheusVersion);
var p = new FluentCommandLineParser <ApplicationArguments>();
p.Setup(arg => arg.Tasks)
.As('t', "tasks")
.SetDefault(new List <string>());
p.Setup(arg => arg.MetaTasks)
.As('m', "meta-task")
.SetDefault(new List <string>());
p.Setup(arg => arg.Spectra)
.As('s', "spectra")
.Required();
p.Setup(arg => arg.Databases)
.As('d', "databases")
.Required();
var result = p.Parse(args);
if (p.Object.MetaTasks.Count != 0 || p.Object.Tasks.Count != 0)
{
if (!result.HasErrors)
{
MetaMorpheusEngine.WarnHandler += WarnHandler;
MetaMorpheusEngine.OutProgressHandler += MyEngine_outProgressHandler;
MetaMorpheusEngine.StartingSingleEngineHander += MyEngine_startingSingleEngineHander;
MetaMorpheusEngine.FinishedSingleEngineHandler += MyEngine_finishedSingleEngineHandler;
MetaMorpheusTask.WarnHandler += WarnHandler;
MetaMorpheusTask.LogHandler += LogHandler;
MetaMorpheusTask.StartingSingleTaskHander += MyTaskEngine_startingSingleTaskHander;
MetaMorpheusTask.FinishedSingleTaskHandler += MyTaskEngine_finishedSingleTaskHandler;
MetaMorpheusTask.FinishedWritingFileHandler += MyTaskEngine_finishedWritingFileHandler;
foreach (var db in p.Object.Databases)
{
if (!Path.GetExtension(db).Equals(".fasta"))
{
GlobalVariables.AddMods(UsefulProteomicsDatabases.ProteinDbLoader.GetPtmListFromProteinXml(db).OfType <ModificationWithLocation>());
}
}
List <(string, MetaMorpheusTask)> taskList = new List <(string, MetaMorpheusTask)>();
for (int i = 0; i < p.Object.Tasks.Count; i++)
{
var filePath = p.Object.Tasks[i];
var uhum = Toml.ReadFile(filePath, MetaMorpheusTask.tomlConfig);
switch (uhum.Get <string>("TaskType"))
{
case "Search":
var ye1 = Toml.ReadFile <SearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "SearchTask", ye1));
break;
case "Calibrate":
var ye2 = Toml.ReadFile <CalibrationTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "CalibrationTask", ye2));
break;
case "Gptmd":
var ye3 = Toml.ReadFile <GptmdTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "GptmdTask", ye3));
break;
case "XLSearch":
var ye4 = Toml.ReadFile <XLSearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "XLSearchTask", ye4));
break;
case "Neo":
Console.WriteLine("Neo tasks are meta-tasks that rely on several other tasks. Please use -m for meta instead of -t. Skipping.");
break;
default:
Console.WriteLine(uhum.Get <string>("TaskType") + " is not a known task type! Skipping.");
break;
}
}
for (int i = 0; i < p.Object.MetaTasks.Count; i++)
{
var filePath = p.Object.MetaTasks[i];
var uhum = Toml.ReadFile(filePath, MetaMorpheusTask.tomlConfig);
switch (uhum.Get <string>("TaskType"))
{
case "Search":
Console.WriteLine("Search tasks are individual tasks. Please use -t for task instead of -m. Skipping.");
break;
case "Calibrate":
Console.WriteLine("Calibrate tasks are individual tasks. Please use -t for task instead of -m. Skipping.");
break;
case "Gptmd":
Console.WriteLine("Gptmd tasks are individual tasks. Please use -t for task instead of -m. Skipping.");
break;
case "XLSearch":
Console.WriteLine("XLSearch tasks are individual tasks. Please use -t for task instead of -m. Skipping.");
break;
case "Neo":
var ye5 = Toml.ReadFile <NeoSearchTask>(filePath, MetaMorpheusTask.tomlConfig);
foreach (MetaMorpheusTask task in NeoLoadTomls.LoadTomls(ye5))
{
taskList.Add(("Task" + (taskList.Count + 1) + ye5.TaskType, ye5));
}
break;
default:
Console.WriteLine(uhum.Get <string>("TaskType") + " is not a known task type! Skipping.");
break;
}
}
List <string> startingRawFilenameList = p.Object.Spectra.Select(b => Path.GetFullPath(b)).ToList();
List <DbForTask> startingXmlDbFilenameList = p.Object.Databases.Select(b => new DbForTask(Path.GetFullPath(b), IsContaminant(b))).ToList();
var MatchingChars =
from len in Enumerable.Range(0, startingRawFilenameList.Min(s => s.Length)).Reverse()
let possibleMatch = startingRawFilenameList.First().Substring(0, len)
where startingRawFilenameList.All(f => f.StartsWith(possibleMatch, StringComparison.Ordinal))
select possibleMatch;
string outputFolder = Path.Combine(Path.GetDirectoryName(MatchingChars.First()), @"$DATETIME");
EverythingRunnerEngine a = new EverythingRunnerEngine(taskList, startingRawFilenameList, startingXmlDbFilenameList, outputFolder);
try
{
a.Run();
}
catch (Exception e)
{
while (e.InnerException != null)
{
e = e.InnerException;
}
var message = "Run failed, Exception: " + e.Message;
Console.WriteLine(message);
}
}
else
{
Console.WriteLine("Error Text:" + result.ErrorText);
}
}
else
{
Console.WriteLine("Error Text: No toml file was specified. Use -t for tasks or -m for meta-tasks.");
}
}
private static int Run(CommandLineSettings settings)
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("Welcome to MetaMorpheus");
Console.WriteLine(GlobalVariables.MetaMorpheusVersion);
}
int errorCode = 0;
try
{
settings.ValidateCommandLineSettings();
CommandLineSettings = settings;
}
catch (Exception e)
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("MetaMorpheus encountered the following error:" + Environment.NewLine + e.Message);
}
errorCode = 2;
return(errorCode);
}
if (settings.GenerateDefaultTomls)
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine("Generating default tomls at location: " + settings.OutputFolder);
}
CommandLineSettings.GenerateDefaultTaskTomls(settings.OutputFolder);
return(errorCode);
}
// set up microvignette
if (settings.RunMicroVignette)
{
// set up the spectra file
settings.Spectra.Clear();
settings.Spectra.Add(Path.Combine(GlobalVariables.DataDir, @"Data", "SmallCalibratible_Yeast.mzML"));
// set up the database
settings.Databases.Clear();
settings.Databases.Add(Path.Combine(GlobalVariables.DataDir, @"Data", "SmallYeast.fasta"));
// set up the tasks (calibration, GPTMD, search)
settings.Tasks.Clear();
CommandLineSettings.GenerateDefaultTaskTomls(settings.OutputFolder);
settings.Tasks.Add(Path.Combine(settings.OutputFolder, "CalibrationTask.toml"));
settings.Tasks.Add(Path.Combine(settings.OutputFolder, "GptmdTask.toml"));
settings.Tasks.Add(Path.Combine(settings.OutputFolder, "SearchTask.toml"));
}
MetaMorpheusEngine.WarnHandler += WarnHandler;
MetaMorpheusEngine.OutProgressHandler += MyEngine_outProgressHandler;
MetaMorpheusEngine.StartingSingleEngineHander += MyEngine_startingSingleEngineHander;
MetaMorpheusEngine.FinishedSingleEngineHandler += MyEngine_finishedSingleEngineHandler;
MetaMorpheusTask.WarnHandler += WarnHandler;
MetaMorpheusTask.LogHandler += LogHandler;
MetaMorpheusTask.StartingSingleTaskHander += MyTaskEngine_startingSingleTaskHander;
MetaMorpheusTask.FinishedSingleTaskHandler += MyTaskEngine_finishedSingleTaskHandler;
MetaMorpheusTask.FinishedWritingFileHandler += MyTaskEngine_finishedWritingFileHandler;
bool containsRawFiles = settings.Spectra.Select(v => Path.GetExtension(v).ToLowerInvariant()).Any(v => v == ".raw");
if (containsRawFiles && !GlobalVariables.GlobalSettings.UserHasAgreedToThermoRawFileReaderLicence)
{
// write the Thermo RawFileReader licence agreement
Console.WriteLine(ThermoRawFileReader.ThermoRawFileReaderLicence.ThermoLicenceText);
Console.WriteLine("\nIn order to search Thermo .raw files, you must agree to the above terms. Do you agree to the above terms? y/n\n");
string res = Console.ReadLine().ToLowerInvariant();
if (res == "y")
{
var newGlobalSettings = new GlobalSettings
{
UserHasAgreedToThermoRawFileReaderLicence = true,
WriteExcelCompatibleTSVs = GlobalVariables.GlobalSettings.WriteExcelCompatibleTSVs
};
Toml.WriteFile <GlobalSettings>(newGlobalSettings, Path.Combine(GlobalVariables.DataDir, @"settings.toml"));
GlobalVariables.GlobalSettings = newGlobalSettings;
}
else
{
Console.WriteLine("Thermo licence has been declined. Exiting MetaMorpheus. You can still search .mzML and .mgf files without agreeing to the Thermo licence.");
errorCode = 3;
return(errorCode);
}
}
foreach (var db in settings.Databases)
{
if (!Path.GetExtension(db).Equals(".fasta"))
{
GlobalVariables.AddMods(UsefulProteomicsDatabases.ProteinDbLoader.GetPtmListFromProteinXml(db).OfType <Modification>(), true);
// print any error messages reading the mods to the console
foreach (var error in GlobalVariables.ErrorsReadingMods)
{
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine(error);
}
}
GlobalVariables.ErrorsReadingMods.Clear();
}
}
List <(string, MetaMorpheusTask)> taskList = new List <(string, MetaMorpheusTask)>();
var tasks = settings.Tasks.ToList();
for (int i = 0; i < tasks.Count; i++)
{
var filePath = tasks[i];
var toml = Toml.ReadFile(filePath, MetaMorpheusTask.tomlConfig);
switch (toml.Get <string>("TaskType"))
{
case "Search":
var searchTask = Toml.ReadFile <SearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "SearchTask", searchTask));
break;
case "Calibrate":
var calibrationTask = Toml.ReadFile <CalibrationTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "CalibrationTask", calibrationTask));
break;
case "Gptmd":
var GptmdTask = Toml.ReadFile <GptmdTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "GptmdTask", GptmdTask));
break;
case "XLSearch":
var XlTask = Toml.ReadFile <XLSearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "XLSearchTask", XlTask));
break;
case "GlycoSearch":
var GlycoTask = Toml.ReadFile <GlycoSearchTask>(filePath, MetaMorpheusTask.tomlConfig);
taskList.Add(("Task" + (i + 1) + "GlycoSearchTask", GlycoTask));
break;
default:
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine(toml.Get <string>("TaskType") + " is not a known task type! Skipping.");
}
break;
}
}
List <string> startingRawFilenameList = settings.Spectra.Select(b => Path.GetFullPath(b)).ToList();
List <DbForTask> startingXmlDbFilenameList = settings.Databases.Select(b => new DbForTask(Path.GetFullPath(b), IsContaminant(b))).ToList();
EverythingRunnerEngine a = new EverythingRunnerEngine(taskList, startingRawFilenameList, startingXmlDbFilenameList, settings.OutputFolder);
try
{
a.Run();
}
catch (Exception e)
{
while (e.InnerException != null)
{
e = e.InnerException;
}
var message = "Run failed, Exception: " + e.Message;
if (settings.Verbosity == CommandLineSettings.VerbosityType.minimal || settings.Verbosity == CommandLineSettings.VerbosityType.normal)
{
Console.WriteLine(message);
}
errorCode = 4;
}
return(errorCode);
}
public static void TestPrunedDatabase()
{
//Create Search Task
SearchTask task1 = new SearchTask
{
SearchParameters = new SearchParameters
{
WritePrunedDatabase = true,
SearchTarget = true,
MassDiffAcceptorType = MassDiffAcceptorType.Exact,
ModsToWriteSelection = new Dictionary <string, int>
{
{ "ConnorModType", 1 }
}
},
CommonParameters = new CommonParameters(digestionParams: new DigestionParams(minPeptideLength: 5))
};
//add task to task list
List <(string, MetaMorpheusTask)> taskList = new List <(string, MetaMorpheusTask)>
{
("task1", task1)
};
ModificationMotif.TryGetMotif("P", out ModificationMotif motif);
var connorMod = new ModificationWithMass("ConnorMod", "ConnorModType", motif, TerminusLocalization.Any, 10);
GlobalVariables.AddMods(new List <ModificationWithLocation>
{
connorMod
});
//create modification lists
List <ModificationWithMass> variableModifications = GlobalVariables.AllModsKnown.OfType <ModificationWithMass>().Where
(b => task1.CommonParameters.ListOfModsVariable.Contains((b.modificationType, b.id))).ToList();
//add modification to Protein object
var dictHere = new Dictionary <int, List <Modification> >();
ModificationWithMass modToAdd = connorMod;
ModificationWithMass modToAdd2 = connorMod;
dictHere.Add(1, new List <Modification> {
modToAdd
});
dictHere.Add(3, new List <Modification> {
modToAdd2
});
//protein Creation (One with mod and one without)
Protein TestProteinWithMod = new Protein("PEPTID", "accession1", "organism", new List <Tuple <string, string> >(), dictHere);
//First Write XML Database
string xmlName = "okkk.xml";
//Add Mod to list and write XML input database
Dictionary <string, HashSet <Tuple <int, Modification> > > modList = new Dictionary <string, HashSet <Tuple <int, Modification> > >();
var Hash = new HashSet <Tuple <int, Modification> >
{
new Tuple <int, Modification>(3, modToAdd)
};
modList.Add("test", Hash);
ProteinDbWriter.WriteXmlDatabase(modList, new List <Protein> {
TestProteinWithMod
}, xmlName);
//now write MZML file
var protein = ProteinDbLoader.LoadProteinXML(xmlName, true,
DecoyType.Reverse, new List <Modification>(), false, new List <string>(), out Dictionary <string, Modification> ok);
var digestedList = protein[0].Digest(task1.CommonParameters.DigestionParams, new List <ModificationWithMass> {
},
variableModifications).ToList();
Assert.AreEqual(4, digestedList.Count);
//Set Peptide with 1 mod at position 3
PeptideWithSetModifications pepWithSetMods1 = digestedList[1];
//Finally Write MZML file
Assert.AreEqual("PEP[ConnorModType:ConnorMod]TID", pepWithSetMods1.Sequence);
MsDataFile myMsDataFile = new TestDataFile(new List <PeptideWithSetModifications> {
pepWithSetMods1
});
string mzmlName = @"hello.mzML";
IO.MzML.MzmlMethods.CreateAndWriteMyMzmlWithCalibratedSpectra(myMsDataFile, mzmlName, false);
//run!
var engine = new EverythingRunnerEngine(taskList, new List <string> {
mzmlName
},
new List <DbForTask> {
new DbForTask(xmlName, false)
}, Environment.CurrentDirectory);
engine.Run();
string final = Path.Combine(MySetUpClass.outputFolder, "task1", "okkkpruned.xml");
var proteins = ProteinDbLoader.LoadProteinXML(final, true, DecoyType.Reverse, new List <Modification>(), false, new List <string>(), out ok);
//check length
Assert.AreEqual(proteins[0].OneBasedPossibleLocalizedModifications.Count, 1);
//check location (key)
Assert.AreEqual(proteins[0].OneBasedPossibleLocalizedModifications.ContainsKey(3), true);
List <Modification> listOfMods = proteins[0].OneBasedPossibleLocalizedModifications[3];
//check Type, count, ID
Assert.AreEqual(listOfMods[0].modificationType, "ConnorModType");
Assert.AreEqual(listOfMods[0].id, "ConnorMod");
Assert.AreEqual(listOfMods.Count, 1);
}
private void AddAFile(string draggedFilePath)
{
// this line is NOT used because .xml.gz (extensions with two dots) mess up with Path.GetExtension
//var theExtension = Path.GetExtension(draggedFilePath).ToLowerInvariant();
// we need to get the filename before parsing out the extension because if we assume that everything after the dot
// is the extension and there are dots in the file path (i.e. in a folder name), this will mess up
var filename = Path.GetFileName(draggedFilePath);
var theExtension = filename.Substring(filename.IndexOf(".")).ToLowerInvariant();
switch (theExtension)
{
case ".raw":
var versionCheckerResult = MyFileManager.ValidateThermoMsFileReaderVersion();
if (versionCheckerResult.Equals(MyFileManager.ThermoMsFileReaderVersionCheck.IncorrectVersion))
{
GuiWarnHandler(null, new StringEventArgs("Warning! Thermo MSFileReader is not version 3.0 SP2; a crash may result from searching this .raw file", null));
}
else if (versionCheckerResult.Equals(MyFileManager.ThermoMsFileReaderVersionCheck.DllsNotFound))
{
GuiWarnHandler(null, new StringEventArgs("Warning! Cannot find Thermo MSFileReader (v3.0 SP2 is preferred); a crash may result from searching this .raw file", null));
}
goto case ".mzml";
case ".mzml":
RawDataForDataGrid zz = new RawDataForDataGrid(draggedFilePath);
if (!ExistRaw(rawDataObservableCollection, zz))
{
rawDataObservableCollection.Add(zz);
}
UpdateFileSpecificParamsDisplayJustAdded(Path.ChangeExtension(draggedFilePath, ".toml"));
UpdateOutputFolderTextbox();
break;
case ".mzml.gz": // not implemented yet
case ".fasta.gz": // not implemented yet
GuiWarnHandler(null, new StringEventArgs("Cannot read, try uncompressing: " + draggedFilePath, null));
break;
case ".xml":
case ".xml.gz":
case ".fasta":
case ".fa":
ProteinDbForDataGrid uu = new ProteinDbForDataGrid(draggedFilePath);
if (!ExistDa(proteinDbObservableCollection, uu))
{
proteinDbObservableCollection.Add(uu);
if (theExtension.Equals(".xml") || theExtension.Equals(".xml.gz"))
{
try
{
GlobalVariables.AddMods(UsefulProteomicsDatabases.ProteinDbLoader.GetPtmListFromProteinXml(draggedFilePath).OfType <ModificationWithLocation>());
}
catch (Exception ee)
{
MessageBox.Show(ee.ToString());
GuiWarnHandler(null, new StringEventArgs("Cannot read: " + draggedFilePath, null));
proteinDbObservableCollection.Remove(uu);
}
}
}
break;
case ".toml":
var tomlFile = Toml.ReadFile(draggedFilePath, MetaMorpheusTask.tomlConfig);
if (tomlFile.Keys.Contains("PrecursorMassTolerance") && tomlFile.Keys.Contains("ProductMassTolerance") && tomlFile.Keys.Count == 2)
{
// do nothing; it's a ppm suggested tolerance toml from calibration, this gets read in elsewhere
}
else
{
try
{
switch (tomlFile.Get <string>("TaskType"))
{
case "Search":
var ye1 = Toml.ReadFile <SearchTask>(draggedFilePath, MetaMorpheusTask.tomlConfig);
AddTaskToCollection(ye1);
break;
case "Calibrate":
var ye2 = Toml.ReadFile <CalibrationTask>(draggedFilePath, MetaMorpheusTask.tomlConfig);
AddTaskToCollection(ye2);
break;
case "Gptmd":
var ye3 = Toml.ReadFile <GptmdTask>(draggedFilePath, MetaMorpheusTask.tomlConfig);
AddTaskToCollection(ye3);
break;
case "XLSearch":
var ye4 = Toml.ReadFile <XLSearchTask>(draggedFilePath, MetaMorpheusTask.tomlConfig);
AddTaskToCollection(ye4);
break;
case "Neo":
var ye5 = Toml.ReadFile <NeoSearchTask>(draggedFilePath, MetaMorpheusTask.tomlConfig);
foreach (MetaMorpheusTask task in NeoLoadTomls.LoadTomls(ye5))
{
AddTaskToCollection(task);
}
break;
}
}
catch (Exception e)
{
GuiWarnHandler(null, new StringEventArgs("Could not parse .toml: " + e.Message, null));
}
}
break;
default:
GuiWarnHandler(null, new StringEventArgs("Unrecognized file type: " + theExtension, null));
break;
}
}
