/*
* Copyright 2006-2016 The MZmine 3 Development Team
*
* This file is part of MZmine 3.
*
* MZmine 3 is free software; you can redistribute it and/or modify it under the terms of the GNU
* General Public License as published by the Free Software Foundation; either version 2 of the
* License, or (at your option) any later version.
*
* MZmine 3 is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without
* even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
* General Public License for more details.
*
* You should have received a copy of the GNU General Public License along with MZmine 3; if not,
* write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301
* USA
*/
package io.github.mzmine.modules.isotopes.isotopegrouper;
import java.util.Collection;
import javax.annotation.Nonnull;
import org.slf4j.Logger;
import org.slf4j.LoggerFactory;
import io.github.msdk.datamodel.datastore.DataPointStore;
import io.github.msdk.datamodel.datastore.DataPointStoreFactory;
import io.github.msdk.datamodel.featuretables.FeatureTable;
import io.github.msdk.features.isotopegrouper.IsotopeGrouperMethod;
import io.github.msdk.util.tolerances.MaximumMzTolerance;
import io.github.msdk.util.tolerances.RTTolerance;
import io.github.mzmine.modules.MZmineProcessingModule;
import io.github.mzmine.modules.filtering.featurefilter.FeatureFilterParameters;
import io.github.mzmine.parameters.ParameterSet;
import io.github.mzmine.parameters.parametertypes.selectors.FeatureTablesSelection;
import io.github.mzmine.project.MZmineProject;
import io.github.mzmine.taskcontrol.MSDKTask;
import javafx.concurrent.Task;
/**
* Isotope grouper module
*/
public class IsotopeGrouperModule implements MZmineProcessingModule {
private Logger logger = LoggerFactory.getLogger(this.getClass());
private static final String MODULE_NAME = "Isotope grouper";
private static final String MODULE_DESCRIPTION =
"This module detects isotopic peaks and groups them together into isotpe patterns.";
@Override
public @Nonnull String getName() {
return MODULE_NAME;
}
@Override
public @Nonnull String getDescription() {
return MODULE_DESCRIPTION;
}
@Override
public void runModule(@Nonnull MZmineProject project, @Nonnull ParameterSet parameters,
@Nonnull Collection<Task<?>> tasks) {
final FeatureTablesSelection featureTables =
parameters.getParameter(FeatureFilterParameters.featureTables).getValue();
final MaximumMzTolerance mzTolerance =
parameters.getParameter(IsotopeGrouperParameters.mzTolerance).getValue();
final RTTolerance rtTolerance =
parameters.getParameter(IsotopeGrouperParameters.rtTolerance).getValue();
final Integer maximumCharge =
parameters.getParameter(IsotopeGrouperParameters.maximumCharge).getValue();
// final RepresentativeIsotope representativeIsotope = parameters
// .getParameter(IsotopeGrouperParameters.representativeIsotope)
// .getValue();
final Boolean monotonicShape =
parameters.getParameter(IsotopeGrouperParameters.monotonicShape).getValue();
final String nameSuffix =
parameters.getParameter(IsotopeGrouperParameters.nameSuffix).getValue();
final Boolean removeOldTable =
parameters.getParameter(IsotopeGrouperParameters.removeOldTable).getValue();
if (featureTables == null || featureTables.getMatchingFeatureTables().isEmpty()) {
logger.warn("Isotopic grouper module started with no feature table selected");
return;
}
// Add a task for each feature table
for (FeatureTable featureTable : featureTables.getMatchingFeatureTables()) {
// Create the data structures
DataPointStore dataStore = DataPointStoreFactory.getMemoryDataStore();
// Feature table name
String featureTableName = featureTable.getName();
if (nameSuffix != null)
featureTableName += nameSuffix;
// New isotope grouper method
IsotopeGrouperMethod method = new IsotopeGrouperMethod(featureTable, dataStore, mzTolerance,
rtTolerance, maximumCharge, monotonicShape, featureTableName);
MSDKTask newTask =
new MSDKTask("Isotope grouping features in table", featureTable.getName(), method);
// Add the feature table to the project
newTask.setOnSucceeded(e -> {
FeatureTable newFeatureTable = method.getResult();
project.addFeatureTable(newFeatureTable);
// If selected, remove old feature table
if (removeOldTable != null && removeOldTable) {
project.removeFeatureTable(featureTable);
}
});
// Add the task to the queue
tasks.add(newTask);
}
}
@Override
public @Nonnull Class<? extends ParameterSet> getParameterSetClass() {
return IsotopeGrouperParameters.class;
}
}