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

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Here is the source code for ch.unibas.fittingwizard.mocks.MockFittabMarkerScript.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.fittab.FittabScriptInput;
import ch.unibas.fittingwizard.application.scripts.fittab.FittabScriptOutput;
import ch.unibas.fittingwizard.application.scripts.fittab.IFittabScript;
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.commons.io.FilenameUtils;
import org.apache.log4j.Logger;

/**
 * User: mhelmer
 * Date: 05.12.13
 * Time: 17:29
 */
public class MockFittabMarkerScript implements IFittabScript {

    private final String mtpfittabExtension = "_mtpfittab.txt";
    private final List<String> filesToCopy = Arrays.asList(mtpfittabExtension);

    private final static Logger logger = Logger.getLogger(MockFittabMarkerScript.class);
    private File moleculesDir;
    private final File moleculeTestdataDir;

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

    @Override
    public FittabScriptOutput execute(FittabScriptInput input) {
        // example: /esp-fit.pc-mtp/src/mtp_fittab_maker.py -cube co2.cube -vdw co2.vdw -pun co2_l.pun

        String moleculeName = getMoleculeName(input.getCubeFile());

        File specificMoleculeDir = new File(moleculesDir, moleculeName);

        File mtpfittabOutputFile = new File(specificMoleculeDir, moleculeName + mtpfittabExtension);

        File precomputedDataDir = new File(moleculeTestdataDir, moleculeName);

        for (String fileExtension : filesToCopy) {

            File precomputedFile = new File(precomputedDataDir, moleculeName + fileExtension);

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

        return new FittabScriptOutput(mtpfittabOutputFile);
    }

    private String getMoleculeName(File input) {
        return FilenameUtils.removeExtension(input.getName());
    }

}