xref: /dports/science/jmol/jmol-14.32.7/src/jspecview/common/Spectrum.java

/* Copyright (c) 2002-2012 The University of the West Indies
 *
 * Contact: robert.lancashire@uwimona.edu.jm
 *
 *  This library is free software; you can redistribute it and/or
 *  modify it under the terms of the GNU Lesser General Public
 *  License as published by the Free Software Foundation; either
 *  version 2.1 of the License, or (at your option) any later version.
 *
 *  This library 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
 *  Lesser General Public License for more details.
 *
 *  You should have received a copy of the GNU Lesser General Public
 *  License along with this library; if not, write to the Free Software
 *  Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA.
 */

package jspecview.common;

import java.util.Hashtable;
import java.util.Map;

import javajs.api.GenericColor;
import javajs.util.Lst;
import javajs.util.PT;


import org.jmol.util.Logger;

import jspecview.source.JDXDataObject;
import jspecview.source.JDXSourceStreamTokenizer;

/**
 * <code>JDXSpectrum</code> implements the Interface Spectrum for the display of
 * JDX Files.
 *
 * @author Bob Hanson
 * @author Debbie-Ann Facey
 * @author Khari A. Bryan
 * @author Prof Robert J. Lancashire
 */
public class Spectrum extends JDXDataObject {

  public String id = "";

  GenericColor fillColor;

  /**
   * spectra that can never be displayed independently, or at least not by
   * default; 2D slices, for example
   */
  private Lst<Spectrum> subSpectra;
  private Lst<PeakInfo> peakList = new Lst<PeakInfo>();
  private String peakXLabel, peakYLabel;
  private PeakInfo selectedPeak, highlightedPeak;
  private Spectrum convertedSpectrum;

  private double specShift = 0;
  private double userYFactor = 1;

  private int currentSubSpectrumIndex;

  private boolean isForcedSubset;
  private boolean exportXAxisLeftToRight;




  public enum IRMode {
    NO_CONVERT, TO_TRANS, TO_ABS, TOGGLE;
    public static IRMode getMode(String value) {
    	switch (value == null ? 'I' : value.toUpperCase().charAt(0)) {
    	case 'A':
    		return TO_ABS;
    	case 'T':
    		return (value.equalsIgnoreCase("TOGGLE") ? TOGGLE : TO_TRANS);
    	case 'N':
    		return NO_CONVERT;
    	default:
    		return TOGGLE;
    	}
    }
  }

  public void dispose() {
  	// NO! NEVER DO THIS!!!
  	// Just because a spectrum is no longer needed by a graphSet does not mean it
  	// is gone.
//   if (subSpectra != null)
//    for (int i = 0; i < subSpectra.size(); i++)
//      if (subSpectra.get(i) != this)
//        subSpectra.get(i).dispose();
//    subSpectra = null;
//    parent = null;
//    peakList = null;
//    selectedPeak = null;
  }

  public boolean isForcedSubset() {
    return isForcedSubset;
  }

  public void setId(String id) {
    this.id = id;
  }

  /**
   * Constructor
   */
  public Spectrum() {
    //System.out.println("initialize JDXSpectrum " + this);
    headerTable = new Lst<String[]>();
    xyCoords = new Coordinate[0];
    parent = this;
  }

  /**
   * specifically for Abs/Trans conversion. Note that we do NOT carry over piUnitsY
   *
   * @return a copy of this <code>JDXSpectrum</code>
   */
  public Spectrum copy() {
    Spectrum newSpectrum = new Spectrum();
    copyTo(newSpectrum);
    newSpectrum.setPeakList(peakList, peakXLabel, null);
    newSpectrum.fillColor = fillColor;
    return newSpectrum;
  }

  /**
   * Returns the array of coordinates
   *
   * @return the array of coordinates
   */
  public Coordinate[] getXYCoords() {
    return getCurrentSubSpectrum().xyCoords;
  }


  public Lst<PeakInfo> getPeakList() {
    return peakList;
  }

  public int setPeakList(Lst<PeakInfo> list, String peakXLabel, String peakYLabel) {
    peakList = list;
    this.peakXLabel = peakXLabel;
    this.peakYLabel = peakYLabel;
    for (int i = list.size(); --i >= 0; )
      peakList.get(i).spectrum = this;
    if (Logger.debugging)
      Logger.info("Spectrum " + getTitle() + " peaks: " + list.size());
    return list.size();
  }

	public PeakInfo selectPeakByFileIndex(String filePath, String index,
			String atomKey) {
		if (peakList != null && peakList.size() > 0
				&& (atomKey == null || sourceID.equals(index)))
			for (int i = 0; i < peakList.size(); i++)
				if (peakList.get(i).checkFileIndex(filePath, index, atomKey)) {
					System.out.println("selecting peak by FileIndex " + this + " "
							+ peakList.get(i));
					return (selectedPeak = peakList.get(i));
				}
		return null;
	}

  public PeakInfo selectPeakByFilePathTypeModel(String filePath, String type, String model) {
    if (peakList != null && peakList.size() > 0)
      for (int i = 0; i < peakList.size(); i++)
        if (peakList.get(i).checkFileTypeModel(filePath, type, model)) {
          System.out.println("selecting peak byFilePathTypeModel " + this + " " + peakList.get(i));
          return (selectedPeak = peakList.get(i));
        }
    return null;
  }

  /**
   * Find a matching spectrum by type (IR, 1HNMR,...) and model name
   *
   * @param type if null, then model is a sourceID to match
   * @param model
   * @return true for match
   */
  public boolean matchesPeakTypeModel(String type, String model) {
  	if (type.equals("ID"))
  		return (sourceID.equalsIgnoreCase(model));
    if (peakList != null && peakList.size() > 0)
      for (int i = 0; i < peakList.size(); i++)
        if (peakList.get(i).checkTypeModel(type, model))
          return true;
    return false;
  }


  public void setSelectedPeak(PeakInfo peak) {
    selectedPeak = peak;
  }

  public void setHighlightedPeak(PeakInfo peak) {
    highlightedPeak = peak;
  }

  public PeakInfo getSelectedPeak() {
    return selectedPeak;
  }

  public PeakInfo getModelPeakInfoForAutoSelectOnLoad() {
  	if (peakList != null)
	    for (int i = 0; i < peakList.size(); i++)
	      if (peakList.get(i).autoSelectOnLoad())
	        return peakList.get(i);
    return null;
  }


  public PeakInfo getAssociatedPeakInfo(int xPixel, Coordinate coord) {
    selectedPeak = findPeakByCoord(xPixel, coord);
    return (selectedPeak == null ? getBasePeakInfo() : selectedPeak);
  }

  public PeakInfo findPeakByCoord(int xPixel, Coordinate coord) {
    if (coord != null && peakList != null && peakList.size() > 0) {
      double xVal = coord.getXVal();
      int iBest = -1;
      double dBest = 1e100;
      for (int i = 0; i < peakList.size(); i++) {
        double d = peakList.get(i).checkRange(xPixel, xVal);
        if (d < dBest) {
        	dBest = d;
        	iBest = i;
        }
      }
      if (iBest >= 0)
      	return peakList.get(iBest);
    }
    return null;
  }

  public String getPeakTitle() {
    return (selectedPeak != null ? selectedPeak.getTitle() : highlightedPeak != null ? highlightedPeak.getTitle() : getTitleLabel());
  }

  private String titleLabel;

  public String getTitleLabel() {
    if (titleLabel != null)
      return titleLabel;
    String type = (peakList == null || peakList.size() == 0 ?
    		getQualifiedDataType() :
    			peakList.get(0).getType());
    if (type != null && type.startsWith("NMR")) {
    	if (nucleusY != null && !nucleusY.equals("?")) {
    		type = "2D" + type;
    	} else {
    		type = getNominalSpecFreq(nucleusX, getObservedFreq()) + " MHz " + nucleusX + " " + type;
    	}
    }
    return titleLabel = (type != null && type.length() > 0 ? type + " " : "")
    + getTitle();
  }

  public int setNextPeak(Coordinate coord, int istep) {
    if (peakList == null || peakList.size() == 0)
      return -1;
    double x0 = coord.getXVal() + istep * 0.000001;
    int ipt1 = -1;
    int ipt2 = -1;
    double dmin1 = Double.MAX_VALUE * istep;
    double dmin2 = 0;
    for (int i = peakList.size(); --i >= 0;) {
      double x = peakList.get(i).getX();
      if (istep > 0) {
        if (x > x0 && x < dmin1) {
          // nearest on right
          ipt1 = i;
          dmin1 = x;
        } else if (x < x0 && x - x0 < dmin2) {
          // farthest on left
          ipt2 = i;
          dmin2 = x - x0;
        }
      } else {
        if (x < x0 && x > dmin1) {
          // nearest on left
          ipt1 = i;
          dmin1 = x;
        } else if (x > x0 && x - x0 > dmin2) {
          // farthest on right
          ipt2 = i;
          dmin2 = x - x0;
        }
      }
    }

    if (ipt1 < 0) {
      if (ipt2 < 0)
        return -1;
      ipt1 = ipt2;
    }
    return ipt1;
  }

  public double getPercentYValueAt(double x) {
    if (!isContinuous())
      return Double.NaN;
    return getYValueAt(x);
  }

  public double getYValueAt(double x) {
    return Coordinate.getYValueAt(xyCoords, x);
  }


  /**
   * Set by JSViewer
   *
   * @param userYFactor
   */
  public void setUserYFactor(double userYFactor) {
    this.userYFactor = userYFactor;
  }

  public double getUserYFactor() {
    return userYFactor;
  }

  public static final double MAXABS = 4; // maximum absorbance allowed

  public Spectrum getConvertedSpectrum() {
    return convertedSpectrum;
  }

  public void setConvertedSpectrum(Spectrum spectrum) {
    convertedSpectrum = spectrum;
  }

  public static Spectrum taConvert(Spectrum spectrum, IRMode mode) {
    if (!spectrum.isContinuous())
      return spectrum;
    switch (mode) {
    case NO_CONVERT:
      return spectrum;
    case TO_ABS:
      if (!spectrum.isTransmittance())
        return spectrum;
      break;
    case TO_TRANS:
      if (!spectrum.isAbsorbance())
        return spectrum;
      break;
    case TOGGLE:
      break;
    }
    Spectrum spec = spectrum.getConvertedSpectrum();
    return (spec != null ? spec : spectrum.isAbsorbance() ? toT(spectrum) : toA(spectrum));
  }

  /**
   * Converts a spectrum from Absorbance to Transmittance
   *
   * @param spectrum
   *        the JDXSpectrum
   * @return the converted spectrum
   */

  private static Spectrum toT(Spectrum spectrum) {
    if (!spectrum.isAbsorbance())
      return null;
    Coordinate[] xyCoords = spectrum.getXYCoords();
    Coordinate[] newXYCoords = new Coordinate[xyCoords.length];
    if (!Coordinate.isYInRange(xyCoords, 0, MAXABS))
      xyCoords = Coordinate.normalise(xyCoords, 0, MAXABS);
    for (int i = 0; i < xyCoords.length; i++)
      newXYCoords[i] = new Coordinate().set(xyCoords[i].getXVal(),
          toTransmittance(xyCoords[i].getYVal()));
    return newSpectrum(spectrum, newXYCoords, "TRANSMITTANCE");
  }

  /**
   * Converts a spectrum from Transmittance to Absorbance
   *
   * @param spectrum
   *        the JDXSpectrum
   * @return the converted spectrum
   */
  private static Spectrum toA(Spectrum spectrum) {
    if (!spectrum.isTransmittance())
      return null;
    Coordinate[] xyCoords = spectrum.getXYCoords();
    Coordinate[] newXYCoords = new Coordinate[xyCoords.length];
    boolean isPercent = Coordinate.isYInRange(xyCoords, -2, 2);
    for (int i = 0; i < xyCoords.length; i++)
      newXYCoords[i] = new Coordinate().set(xyCoords[i].getXVal(),
          toAbsorbance(xyCoords[i].getYVal(), isPercent));
    return newSpectrum(spectrum, newXYCoords, "ABSORBANCE");
  }

  /**
   * copy spectrum with new coordinates
   *
   * @param spectrum
   * @param newXYCoords
   * @param units
   * @return new spectrum
   */
  public static Spectrum newSpectrum(Spectrum spectrum,
                                         Coordinate[] newXYCoords,
                                         String units) {
    Spectrum specNew = spectrum.copy();
    specNew.setOrigin("JSpecView Converted");
    specNew.setOwner("JSpecView Generated");
    specNew.setXYCoords(newXYCoords);
    specNew.setYUnits(units);
    spectrum.setConvertedSpectrum(specNew);
    specNew.setConvertedSpectrum(spectrum);
    return specNew;
  }

  /**
   * Converts a value in Transmittance to Absorbance -- max of MAXABS (4)
   *
   *
   * @param x
   * @param isPercent
   * @return the value in Absorbance
   */
  private static double toAbsorbance(double x, boolean isPercent) {
    return (Math.min(MAXABS, isPercent ? 2 - log10(x) : -log10(x)));
  }

  /**
   * Converts a value from Absorbance to Transmittance
   *
   * @param x
   * @return the value in Transmittance
   */
  private static double toTransmittance(double x) {
    return (x <= 0 ? 1 : Math.pow(10, -x));
  }

  /**
   * Returns the log of a value to the base 10
   *
   * @param value
   *        the input value
   * @return the log of a value to the base 10
   */
  private static double log10(double value) {
    return Math.log(value) / Math.log(10);
  }

  public static boolean process(Lst<Spectrum> specs, IRMode irMode) {
    if (irMode == IRMode.TO_ABS || irMode == IRMode.TO_TRANS)
      for (int i = 0; i < specs.size(); i++)
        specs.set(i, taConvert(specs.get(i), irMode));
    return true;
  }

  public Lst<Spectrum> getSubSpectra() {
    return subSpectra;
  }

  public Spectrum getCurrentSubSpectrum() {
    return (subSpectra == null ? this : subSpectra.get(currentSubSpectrumIndex));
  }

  public int advanceSubSpectrum(int dir) {
    return setCurrentSubSpectrum(currentSubSpectrumIndex + dir);
  }

  public int setCurrentSubSpectrum(int n) {
    return (currentSubSpectrumIndex = Coordinate.intoRange(n, 0, subSpectra.size() - 1));
  }

  /**
   * adds an nD subspectrum and titles it "Subspectrum <n>"
   * These spectra can be iterated over using the UP and DOWN keys.
   *
   * @param spectrum
   * @param forceSub
   * @return true if was possible
   */
  public boolean addSubSpectrum(Spectrum spectrum, boolean forceSub) {
    if (!forceSub && (is1D() || blockID != spectrum.blockID)
        || !allowSubSpec(this, spectrum))
      return false;
    isForcedSubset = forceSub; // too many blocks (>100)
    if (subSpectra == null) {
      subSpectra = new Lst<Spectrum>();
      addSubSpectrum(this, true);
    }
    subSpectra.addLast(spectrum);
    spectrum.parent = this;
    //System.out.println("Added subspectrum " + subSpectra.size() + ": " + spectrum.y2D);
    return true;
  }

  public int getSubIndex() {
    return (subSpectra == null ? -1 : currentSubSpectrumIndex);
  }

  public void setExportXAxisDirection(boolean leftToRight) {
    exportXAxisLeftToRight = leftToRight;
  }
  public boolean isExportXAxisLeftToRight() {
    return exportXAxisLeftToRight;
  }

  public Map<String, Object> getInfo(String key) {
    Map<String, Object> info = new Hashtable<String, Object>();
    if ("id".equalsIgnoreCase(key)) {
    	info.put(key, id);
    	return info;
    }
    String keys = null;
    if ("".equals(key)) {
    	keys = "id specShift header";
    }
    info.put("id", id);
    Parameters.putInfo(key, info, "specShift", Double.valueOf(specShift));
    boolean justHeader = ("header".equals(key));
    if (!justHeader && key != null && keys == null) {
      for (int i = headerTable.size(); --i >= 0;) {
      	String[] entry = headerTable.get(i);
      	if (entry[0].equalsIgnoreCase(key) || entry[2].equalsIgnoreCase(key)) {
      		info.put(key, entry[1]);
      		return info;
      	}
      }
    }
    Map<String, Object> head = new Hashtable<String, Object>();
    String[][] list = getHeaderRowDataAsArray();
    for (int i = 0; i < list.length; i++) {
      String label = JDXSourceStreamTokenizer.cleanLabel(list[i][0]);
      if (keys != null) {
      	keys += " " + label;
      	continue;
      }
      if (key != null && !justHeader && !label.equals(key))
        continue;
      Object val = fixInfoValue(list[i][1]);
      if (key == null) {
        Map<String, Object> data = new Hashtable<String, Object>();
        data.put("value", val);
        data.put("index", Integer.valueOf(i + 1));
        info.put(label, data);
      } else {
        info.put(label, val);
      }
    }
    if (head.size() > 0)
      info.put("header", head);
    if (!justHeader) {
    	if (keys != null) {
    	keys += "  titleLabel type isHZToPPM subSpectrumCount";
    	}
    	else {

      Parameters.putInfo(key, info, "titleLabel", getTitleLabel());
      Parameters.putInfo(key, info, "type", getDataType());
      Parameters.putInfo(key, info, "isHZToPPM", Boolean.valueOf(isHZtoPPM()));
      Parameters.putInfo(key, info, "subSpectrumCount", Integer
          .valueOf(subSpectra == null ? 0 : subSpectra.size()));
    	}
    }
    if (keys != null)
    	info.put("KEYS", keys);
    return info;
  }

  private static Object fixInfoValue(String info) {
    try { return (Integer.valueOf(info)); } catch (Exception e) {}
    try { return (Double.valueOf(info)); } catch (Exception e) {}
    return info;
  }

  public PeakInfo findMatchingPeakInfo(PeakInfo pi) {
    for (int i = 0; i < peakList.size(); i++)
      if (peakList.get(i).checkTypeMatch(pi))
        return peakList.get(i);
    return null;
  }

  public PeakInfo getBasePeakInfo() {
    return (peakList.size() == 0 ? new PeakInfo() :
      new PeakInfo(" baseModel=\"\" " + peakList.get(0)));
  }

  /**
   * checks in order: (1) Peaks tag attribute xUnits/yUnits,
   * then (2) ##XLABEL/##YLABEL,
   * then (3) ##XUNITS/##YUNITS
   * @param isX
   * @return  suitable label or ""
   */
  public String getAxisLabel(boolean isX) {
    String label = (isX ? peakXLabel : peakYLabel);
    if (label == null)
      label = (isX ? xLabel : yLabel);
    if (label == null)
      label = (isX ? xUnits : yUnits);
    return (label == null ? ""
    		: label.equalsIgnoreCase("WAVENUMBERS") ? "1/cm"
    	  : label.equalsIgnoreCase("nanometers") ? "nm"
   			: label);
  }

	public double findXForPeakNearest(double x) {
		return Coordinate.findXForPeakNearest(xyCoords, x, isInverted());
	}

	public double addSpecShift(double dx) {
		if (dx != 0) {
			specShift += dx;
			Coordinate.shiftX(xyCoords, dx);
			if (subSpectra != null)
				for (int i = subSpectra.size(); --i >= 0;) {
					Spectrum spec = subSpectra.get(i);
					if (spec != this && spec != parent)
						spec.addSpecShift(dx);
				}
		}
		return specShift;
	}

	public static boolean allowSubSpec(Spectrum s1, Spectrum s2) {
		return (s1.is1D() == s2.is1D()
				&& s1.xUnits.equalsIgnoreCase(s2.xUnits)
				&& s1.isHNMR() == s2.isHNMR());
	}

	public static boolean areXScalesCompatible(Spectrum s1, Spectrum s2,
			boolean isSubspecCheck, boolean isLinkCheck) {
		boolean isNMR1 = s1.isNMR();
		// must be both NMR or both not NMR,
		// and both must be continuous (because of X scaling)
		// and must have same xUnits if not a link check
		if (isNMR1 != s2.isNMR()
				|| s1.isContinuous() != s2.isContinuous()
				|| !isLinkCheck && !areUnitsCompatible(s1.xUnits, s2.xUnits))
			return false;
		if (isSubspecCheck) {
			// must both be 1D (or both be 2D?) for adding subspectra
			if (s1.is1D() != s2.is1D())
				return false;
		} else if (isLinkCheck) {
			if (!isNMR1)
				return true;
			// we allow 1D/2D here
		} else if (!s1.is1D() || !s2.is1D()) {
			// otherwise we don't want to consider any 2D spectra
			return false;
		}
		// done if this is not NMR comparison
		// or check same nuclei // for now not going 1D-->2D
		return (!isNMR1 || s2.is1D() && s1.parent.nucleusX.equals(s2.parent.nucleusX));
	}

	private static boolean areUnitsCompatible(String u1, String u2) {
		if (u1.equalsIgnoreCase(u2))
			return true;
		u1 = u1.toUpperCase();
		u2 = u2.toUpperCase();
		return (u1.equals("HZ") && u2.equals("PPM")
				|| u1.equals("PPM") && u2.equals("HZ"));
	}

	public static boolean areLinkableX(Spectrum s1, Spectrum s2) {
		return (s1.isNMR() && s2.isNMR() && s1.nucleusX.equals(s2.nucleusX));
	}

	public static boolean areLinkableY(Spectrum s1, Spectrum s2) {
		return (s1.isNMR() && s2.isNMR() && s1.nucleusX.equals(s2.nucleusY));
	}

	// analysis fields

	public float getPeakWidth() {
		double w = getLastX() - getFirstX();
		return (float) (w/100);
	}

	public void setSimulated(String filePath) {
		isSimulation = true;
		String s = sourceID;
		if (s.length() == 0)
			s = PT.rep(filePath, JSVFileManager.SIMULATION_PROTOCOL, "");
		if (s.indexOf("MOL=") >= 0)
			s = "";
		title = "SIMULATED " + PT.rep(s, "$", "");

	}

	public void setFillColor(GenericColor color) {
		fillColor = color;
		if (convertedSpectrum != null)
			convertedSpectrum.fillColor = color;
	}

  @Override
  public String toString() {
    return getTitleLabel() + (xyCoords == null ? "" : " xyCoords.length=" + xyCoords.length);
  }


}