ch.unibas.fittingwizard.mocks.MockMultipoleGaussScript.java Source code

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Here is the source code for ch.unibas.fittingwizard.mocks.MockMultipoleGaussScript.java

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/*
 * Copyright (c) 2015, Florent Hedin, Markus Meuwly, and the University of Basel
 * All rights reserved.
 *
 * The 3-clause BSD license is applied to this software.
 * see LICENSE.txt
 *
 */
package ch.unibas.fittingwizard.mocks;

import ch.unibas.fittingwizard.application.scripts.multipolegauss.IMultipoleGaussScript;
import ch.unibas.fittingwizard.application.scripts.multipolegauss.MultipoleGaussInput;
import ch.unibas.fittingwizard.application.scripts.multipolegauss.MultipoleGaussOutput;
import java.io.File;
import java.io.IOException;
import java.util.Arrays;
import java.util.List;
import org.apache.commons.io.FileUtils;
import org.apache.log4j.Logger;

/**
 * User: mhelmer Date: 28.11.13 Time: 15:13
 */
public class MockMultipoleGaussScript implements IMultipoleGaussScript {

    private final String logExtension = ".log";
    private final String punExtension = ".pun";
    private final String cubeExtension = ".cube";
    private final String vdwExtension = ".vdw";

    private final List<String> filesToCopy = Arrays.asList(logExtension, punExtension, cubeExtension, vdwExtension);

    private final static Logger logger = Logger.getLogger(MockLRAScript.class);

    private File moleculesDir;
    private final File moleculeTestdataDir;

    public MockMultipoleGaussScript(File moleculesDir, File moleculeTestdataDir) {
        this.moleculesDir = moleculesDir;
        this.moleculeTestdataDir = moleculeTestdataDir;
    }

    @Override
    public MultipoleGaussOutput execute(MultipoleGaussInput input) {

        File specificMoleculeDir = new File(moleculesDir, input.getMoleculeName());

        File logOutfile = new File(specificMoleculeDir, input.getMoleculeName() + logExtension);
        File punOutfile = new File(specificMoleculeDir, input.getMoleculeName() + punExtension);
        File cubeOutfile = new File(specificMoleculeDir, input.getMoleculeName() + cubeExtension);
        File vdwOutfile = new File(specificMoleculeDir, input.getMoleculeName() + vdwExtension);

        File precomputedDataDir = new File(moleculeTestdataDir, input.getMoleculeName());

        for (String fileExtension : filesToCopy) {

            File precomputedFile = new File(precomputedDataDir, input.getMoleculeName() + fileExtension);

            try {
                FileUtils.copyFile(precomputedFile,
                        new File(specificMoleculeDir, input.getMoleculeName() + fileExtension));
            } catch (IOException e) {
                logger.error(e.getStackTrace());
                throw new RuntimeException("Could not copy precomputed file " + precomputedFile);
            }
        }

        MultipoleGaussOutput output = new MultipoleGaussOutput(true, logOutfile, punOutfile, cubeOutfile,
                vdwOutfile);
        return output;
    }
}