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org.jcamp.parser.JCAMPReader Maven / Gradle / Ivy

package org.jcamp.parser;

import java.io.IOException;
import java.io.Reader;
import java.util.Enumeration;
import java.util.Hashtable;

import org.apache.commons.logging.Log;
import org.apache.commons.logging.LogFactory;
import org.jcamp.spectrum.ISpectrumIdentifier;
import org.jcamp.spectrum.Spectrum;

/**
 * reader for JCAMP-DX spectrum format.
 * 
 * @author Thomas Weber
 */
public class JCAMPReader {
  private static Log log = LogFactory.getLog(JCAMPReader.class);
  private final static IErrorHandler DEFAULT_ERROR_HANDLER = new ErrorHandlerAdapter() {
    @Override
    public void fatal(String msg) throws JCAMPException {
      log.fatal(msg);
      throw new JCAMPException("FATAL ERROR! " + msg);
    }
    @Override
    public void error(String msg) throws JCAMPException {
      log.error(msg);
      throw new JCAMPException("ERROR! " + msg);
    }
    @Override
    public void warn(String msg) throws JCAMPException {
      log.warn(msg);
    }
  };
  private IErrorHandler errorHandler = DEFAULT_ERROR_HANDLER;
  private static JCAMPReader theInstance = null;
  private static Hashtable adapters = new Hashtable(20);
  private static boolean isValidating=true;
  private static String mode=JCAMPReader.STRICT;
  private JCAMPBlock rootblock=null;
  private int idoffirstspectrum=-1;
  /**
   *these are flags for initialising the reader as strict or relaxed.
   *Differences in behaviour are:
   *- STRICT uses the SHIFT REFERENCE for calculating ppm in NMR, relaxed ignores them.
   *We found many files have the SHIFT REFERENCE but are actually already shifted.
   */
  public final static String STRICT="strict";
  public final static String RELAXED="relaxed";


  /**
   * shk3: This method gives you the root block in order to retrieve other blocks in 
   * case of multi block files. If a JCAMP file contains several blocks (blocks means basically spectra
   * in JCAMP), the spectrum returned by create spectrum is the first subblock.
   * 
   * @return The root block.
   */
  public JCAMPBlock getRootblock() {
    return rootblock;
  }

  /**
   * shk3: This method gives you the id of the first child block in case of multi 
   * block files. If a JCAMP file contains several blocks (blocks means basically spectra
   * in JCAMP), the spectrum returned by create spectrum is the first subblock. In order
   * to filter this out, you can get its id here.
   * 
   * @return The id of the first child block.
   */
  public int getIdoffirstspectrum() {
    return idoffirstspectrum;
  }

  /**
   * JCAMPReader constructor comment.
   * @param isValidating should the parser be validating? often files are not strictly correct
   */
  private JCAMPReader(boolean isValidating, String mode) {
    super();
    JCAMPReader.isValidating=isValidating;
    JCAMPReader.mode=mode;
  }


  /**
   * JCAMPReader constructor. gives a validating reader.
   */
  private JCAMPReader() {
    super();
  }

  /**
   * create spectrum from JCAMPBlock.
   * 
   * @return Spectrum
   * @param blockID int
   */
  public Spectrum createSpectrum(JCAMPBlock block) throws JCAMPException {
    if (block.isLinkBlock()) {
      errorHandler.warn("compound JCAMP encountered: using first spectrum block");
      rootblock=block;
      block = findFirstSpectrumBlock(block);
    }
    ISpectrumJCAMPReader reader = findAdapter(block.getSpectrumID());
    if (reader == null)
      errorHandler.fatal("spectrum type not implemented");
    return reader.createSpectrum(block);
  }

  /**
   * create spectrum from JCAMPBlock.
   * 
   * @return Spectrum
   * @param block JCAMPBlock
   * @param blockID int
   */
  public Spectrum createSpectrum(JCAMPBlock block, int blockID) throws JCAMPException {
    return createSpectrum(block.getBlock(blockID));
  }

  /**
   * Create spectrum from JCAMP-DX reader. Caller must close reader.
   * 
   * @return Spectrum
   * @param reader JCAMP-DX source
   * @throws JCAMPException The exception description.
   */
  public Spectrum createSpectrum(Reader reader) throws IOException, JCAMPException {
    StringBuilder fileData = new StringBuilder();
    char[] buf = new char[1024];
    int numRead=0;
    while ((numRead=reader.read(buf)) != -1) {
      String readData = String.valueOf(buf, 0, numRead);
      fileData.append(readData);
      buf = new char[1024];
    }
    return createSpectrum(fileData.toString());
  }

  /**
   * create spectrum from JCAMP-DX string.
   * 
   * @return Spectrum
   * @param jcamp JCAMP-DX source
   * @throws JCAMPException The exception description.
   */
  public Spectrum createSpectrum(String jcamp) throws JCAMPException {
    JCAMPBlock block = new JCAMPBlock(jcamp, errorHandler);
    block.setValidating(JCAMPReader.isValidating);
    return createSpectrum(block);
  }

  /**
   * find JCAMPAdapter for specific spectrum ID.
   * 
   * @return ISpectrumJCAMPReader
   * @param spectrumID int
   */
  private ISpectrumJCAMPReader findAdapter(int spectrumID) {
    ISpectrumJCAMPReader adapter = (ISpectrumJCAMPReader) adapters.get(new Integer(spectrumID));
    return adapter;
  }

  /**
   * find first spectrum block within a compound JCAMP link block,
   * first tries to find a full spectrum block, otherwise uses first block encountered
   * 
   * @return com.creon.chem.jcamp.JCAMPBlock
   * @param block com.creon.chem.jcamp.JCAMPBlock
   */
  private JCAMPBlock findFirstSpectrumBlock(JCAMPBlock block) throws JCAMPException {
    // first try, returning only full spectra
    Enumeration blocks = block.getBlocks();
    if (blocks != null) {
      while (blocks.hasMoreElements()) {
	JCAMPBlock b = (JCAMPBlock) blocks.nextElement();
	if (b.isStructureBlock() || b.isLinkBlock())
	  continue;
	JCAMPDataRecord dataTypeLDR = b.getDataRecord("DATATYPE");
	if (dataTypeLDR == null)
	  continue; //bad block
	String dataType = dataTypeLDR.getContent().toUpperCase();
	if (dataType.endsWith("TABLE") || dataType.endsWith("ASSIGNMENTS"))
	  continue;
	idoffirstspectrum=b.getID();
	return b;
      }
    }
    // second try, returning any spectrum
    blocks = block.getBlocks();
    if (blocks != null) {
      while (blocks.hasMoreElements()) {
	JCAMPBlock b = (JCAMPBlock) blocks.nextElement();
	if (b.isStructureBlock() || b.isLinkBlock())
	  continue;
	return b;
      }
    }
    errorHandler.fatal("link block contains no spectrum block");
    return null;
  }

  /**
   * gets current error handler.
   * 
   * @return com.creon.chem.jcamp.IErrorHandler
   */
  public IErrorHandler getErrorHandler() {
    return errorHandler;
  }

  /**
   * access method for JCAMPReader singleton instance. gives a validating instance
   * 
   * @return JCAMPReader
   */
  public static JCAMPReader getInstance() {
    if (theInstance == null || JCAMPReader.isValidating!=true || JCAMPReader.mode!=JCAMPReader.STRICT) {
      theInstance = new JCAMPReader(true, JCAMPReader.STRICT);
      initAdapters();
    }
    return theInstance;
  }

  /**
   * access method for JCAMPReader singleton instance.
   * 
   * @param isValidating should the parser be validating? often files are not strictly correct
   * @return JCAMPReader
   */
  public static JCAMPReader getInstance(boolean isValidating, String mode) {
    if (theInstance == null || JCAMPReader.isValidating!=isValidating || JCAMPReader.mode!=mode) {
      theInstance = new JCAMPReader(isValidating, mode);
      initAdapters();
    }
    return theInstance;
  }

  /**
   * initialize adapter map
   * 
   */
  private static void initAdapters() {
    adapters.put(new Integer(ISpectrumIdentifier.NMR), new NMRJCAMPReader(mode));
    adapters.put(new Integer(ISpectrumIdentifier.IR), new IRJCAMPReader());
    adapters.put(new Integer(ISpectrumIdentifier.UV), new UVJCAMPReader());
    adapters.put(new Integer(ISpectrumIdentifier.MS), new MSJCAMPReader());
    adapters.put(new Integer(ISpectrumIdentifier.RAMAN), new RamanJCAMPReader());
    adapters.put(new Integer(ISpectrumIdentifier.CHROMATOGRAM), new ChromatogramJCAMPReader());
    adapters.put(new Integer(ISpectrumIdentifier.FLUORESCENCE), new FluorescenceJCAMPReader());
  }

  /**
   * sets the error handler.
   * 
   * @param newErrorHandler com.creon.chem.jcamp.IErrorHandler
   */
  public void setErrorHandler(IErrorHandler newErrorHandler) {
    errorHandler = newErrorHandler;
  }
}




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