/*-
* Copyright (c) 2017 Diamond Light Source Ltd.
*
* All rights reserved. This program and the accompanying materials
* are made available under the terms of the Eclipse Public License v1.0
* which accompanies this distribution, and is available at
* http://www.eclipse.org/legal/epl-v10.html
*/
package uk.ac.diamond.scisoft.analysis.processing.operations.saxs;
// Imports from java
import java.util.Arrays;
//Imports from org.eclipse.dawnsci
import org.eclipse.dawnsci.analysis.dataset.roi.ROISliceUtils;
import org.eclipse.dawnsci.analysis.api.processing.OperationData;
import org.eclipse.dawnsci.analysis.api.processing.OperationRank;
import org.eclipse.dawnsci.analysis.api.processing.OperationException;
import org.eclipse.dawnsci.analysis.dataset.operations.AbstractOperation;
//Imports from org.eclipse.january
import org.eclipse.january.IMonitor;
import org.eclipse.january.dataset.Dataset;
import org.eclipse.january.dataset.IDataset;
import org.eclipse.january.metadata.AxesMetadata;
import org.eclipse.january.dataset.DatasetFactory;
//Imports from org.eclipse.dawnsci
import uk.ac.diamond.scisoft.analysis.processing.operations.utils.ProcessingUtils;
//More information and the equation for the Degree of Crystallinity operation can be found in:
//The SAXS Guide - 3rd Edition - Heimo Schnablegger & Yashveer Singh - ISBN 9783900323882 - Published by Anton Paar GmbH, Austria
//Section 5.4.10 - Degree of Crystallinity
// @author Tim Snow
// The operation for a DAWN process to perform a Degree of Crystallinity calculation on a given reduced dataset
public class DegreeOfCrystallinityOperation extends AbstractOperation<DegreeOfCrystallinityModel, OperationData> {
// Let's give this process an ID tag
@Override
public String getId() {
return "uk.ac.diamond.scisoft.analysis.processing.operations.saxs.DegreeOfCrystallinityOperation";
}
// Before we start, let's make sure we know how many dimensions of data are
// going in...
@Override
public OperationRank getInputRank() {
return OperationRank.ONE;
}
// ...and out
@Override
public OperationRank getOutputRank() {
return OperationRank.ONE;
}
// Now let's define the main calculation process
@Override
public OperationData process(IDataset originalDataset, IMonitor monitor) throws OperationException {
// Fetch the background dataset
IDataset backgroundDataset = ProcessingUtils.getDataset(this, model.getBackgroundScanFilePath(),
model.getBackgroundDataPath());
// Remove a dimension of the dataset and get the axes attached to it too
IDataset dataDataset = originalDataset.squeeze();
IDataset axesDataset = (IDataset) dataDataset.getFirstMetadata(AxesMetadata.class).getAxes()[0];
IDataset amorphousDataset = backgroundDataset.squeeze();
if (backgroundDataset.getSize() != originalDataset.getSize()) {
System.out.print("Background scan and data scan of different sizes");
return null;
}
// Get the user supplied integration range and prepare an array for the
// limits
double[] integrationRange = model.getIntegrationRange();
int[] indexes = new int[2];
// If the user HAS supplied some values, get them and match them to the
// actual axis
if (integrationRange != null) {
integrationRange = integrationRange.clone();
Arrays.sort(integrationRange);
indexes = new int[2];
indexes[0] = ROISliceUtils.findPositionOfClosestValueInAxis(axesDataset, integrationRange[0]);
indexes[1] = ROISliceUtils.findPositionOfClosestValueInAxis(axesDataset, integrationRange[1]);
Arrays.sort(indexes);
} else {
// If the user hasn't, use the whole array
indexes[0] = 0;
indexes[1] = axesDataset.getSize() - 1;
}
// Prepate the variables for filling
double qSquaredSampleMinusAmorphousIntegral = 0.00;
double qSquaredSampleIntegral = 0.00;
// Do the integration
for (int loopIter = indexes[0]; loopIter < indexes[1]; loopIter++) {
qSquaredSampleMinusAmorphousIntegral += Math.pow(axesDataset.getDouble(loopIter), 2)
* (dataDataset.getDouble(loopIter) - amorphousDataset.getDouble(loopIter));
qSquaredSampleIntegral += Math.pow(axesDataset.getDouble(loopIter), 2) * dataDataset.getDouble(loopIter);
}
// Finally, calculate the degree of crystallinity
double degreeOfCrystallinity = qSquaredSampleMinusAmorphousIntegral / qSquaredSampleIntegral;
// Must move the DoC into a dataset for DAWN
// First up, let's create a one element dataset of a zero
int[] datasetSize = {1};
Dataset degreeOfCrystallinityDataset = DatasetFactory.zeros(1, datasetSize, Dataset.FLOAT64);
degreeOfCrystallinityDataset.setName("Degree of Crystallinity");
// Now we can stick in the calculated factor
degreeOfCrystallinityDataset.set(degreeOfCrystallinity, 0);
// Finally, we can create a new OperationData object for DAWN and return
// the degree of crystallinity
OperationData toReturn = new OperationData();
// Fill it
toReturn.setData(originalDataset);
toReturn.setAuxData(degreeOfCrystallinityDataset);
// And then return it
return toReturn;
}
}