// ******************************************************************************
   //
   // Title:       Force Field X.
   // Description: Force Field X - Software for Molecular Biophysics.
   // Copyright:   Copyright (c) Michael J. Schnieders 2001-2025.
   //
   // This file is part of Force Field X.
   //
   // Force Field X is free software; you can redistribute it and/or modify it
  // under the terms of the GNU General Public License version 3 as published by
  // the Free Software Foundation.
  //
  // Force Field X 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 General Public License for more
  // details.
  //
  // You should have received a copy of the GNU General Public License along with
  // Force Field X; if not, write to the Free Software Foundation, Inc., 59 Temple
  // Place, Suite 330, Boston, MA 02111-1307 USA
  //
  // Linking this library statically or dynamically with other modules is making a
  // combined work based on this library. Thus, the terms and conditions of the
  // GNU General Public License cover the whole combination.
  //
  // As a special exception, the copyright holders of this library give you
  // permission to link this library with independent modules to produce an
  // executable, regardless of the license terms of these independent modules, and
  // to copy and distribute the resulting executable under terms of your choice,
  // provided that you also meet, for each linked independent module, the terms
  // and conditions of the license of that module. An independent module is a
  // module which is not derived from or based on this library. If you modify this
  // library, you may extend this exception to your version of the library, but
  // you are not obligated to do so. If you do not wish to do so, delete this
  // exception statement from your version.
  //
  // ******************************************************************************
  package ffx.xray;
  
  import edu.rit.pj.IntegerForLoop;
  import edu.rit.pj.ParallelRegion;
  import edu.rit.pj.ParallelTeam;
  import edu.rit.pj.reduction.SharedDouble;
  import edu.rit.pj.reduction.SharedDoubleArray;
  import edu.rit.pj.reduction.SharedInteger;
  import ffx.crystal.Crystal;
  import ffx.crystal.HKL;
  import ffx.crystal.ReflectionList;
  import ffx.crystal.ReflectionSpline;
  import ffx.numerics.OptimizationInterface;
  import ffx.numerics.math.ComplexNumber;
  import ffx.xray.solvent.SolventModel;
  
  import java.util.logging.Logger;
  
  import static ffx.numerics.math.DoubleMath.dot;
  import static ffx.numerics.math.MatrixMath.mat3Mat3Multiply;
  import static ffx.numerics.math.MatrixMath.mat3SymVec6;
  import static ffx.numerics.math.MatrixMath.mat3Transpose;
  import static ffx.numerics.math.MatrixMath.vec3Mat3;
  import static ffx.numerics.special.ModifiedBessel.i1OverI0;
  import static ffx.numerics.special.ModifiedBessel.lnI0;
  import static java.lang.Double.isNaN;
  import static java.lang.String.format;
  import static java.lang.System.arraycopy;
  import static java.util.Arrays.fill;
  import static org.apache.commons.math3.util.FastMath.PI;
  import static org.apache.commons.math3.util.FastMath.abs;
  import static org.apache.commons.math3.util.FastMath.atan;
  import static org.apache.commons.math3.util.FastMath.cos;
  import static org.apache.commons.math3.util.FastMath.cosh;
  import static org.apache.commons.math3.util.FastMath.exp;
  import static org.apache.commons.math3.util.FastMath.log;
  import static org.apache.commons.math3.util.FastMath.sin;
  import static org.apache.commons.math3.util.FastMath.sqrt;
  import static org.apache.commons.math3.util.FastMath.tanh;
  
  /**
   * Optimize SigmaA coefficients (using spline coefficients) and structure factor derivatives using a
   * likelihood target function.
   * <p>
   * This target can also be used for structure refinement.
   *
   * @author Timothy D. Fenn<br>
   * @see <a href="http://dx.doi.org/10.1107/S0021889804031474" target="_blank"> K. Cowtan, J. Appl.
   * Cryst. (2005). 38, 193-198</a>
   * @see <a href="http://dx.doi.org/10.1107/S0907444992007352" target="_blank"> A. T. Brunger, Acta
   * Cryst. (1993). D49, 24-36</a>
   * @see <a href="http://dx.doi.org/10.1107/S0907444996012255" target="_blank"> G. N. Murshudov, A.
   * A. Vagin and E. J. Dodson, Acta Cryst. (1997). D53, 240-255</a>
   * @see <a href="http://dx.doi.org/10.1107/S0108767388009183" target="_blank"> A. T. Brunger, Acta
   * Cryst. (1989). A45, 42-50.</a>
   * @see <a href="http://dx.doi.org/10.1107/S0108767386099622" target="_blank"> R. J. Read, Acta
   * Cryst. (1986). A42, 140-149.</a>
   * @see <a href="http://dx.doi.org/10.1107/S0108767396004370" target="_blank"> N. S. Pannu and R. J.
   * Read, Acta Cryst. (1996). A52, 659-668.</a>
   * @since 1.0
   */
  public class SigmaAEnergy implements OptimizationInterface {
 
   private static final Logger logger = Logger.getLogger(SigmaAEnergy.class.getName());
   private static final double twoPI2 = 2.0 * PI * PI;
 
   private final ReflectionList reflectionList;
   private final DiffractionRefinementData refinementData;
   private final ParallelTeam parallelTeam;
   private final Crystal crystal;
   private final double[][] fSigF;
   private final double[][] fcTot;
   private final double[][] fomPhi;
   private final double[][] foFc1;
   private final double[][] foFc2;
   private final double[][] dFc;
   private final double[][] dFs;
   private final int nBins;
 
   /**
    * Crystal Volume^2 / (2 * number of grid points)
    */
   private final double dfScale;
   /**
    * Transpose of the matrix 'A' that converts from Cartesian to fractional coordinates.
    */
   private final double[][] transposeA;
 
   /**
    * Sa is 1) the proportion of the calculated structure factor which is correct
    * and also takes into account any difference in scale between the observed and
    * calculated data. See Eq. 3 in Cowtan (2005).
    */
   private final double[] sa;
   /**
    * W scales the width of the Gaussian error term. See Eq. 3 in Cowtan (2005).
    */
   private final double[] wa;
 
   private final SigmaARegion sigmaARegion;
   private final boolean useCernBessel;
   private double[] optimizationScaling = null;
   private double totalEnergy;
 
   /**
    * Constructor for SigmaAEnergy.
    *
    * @param reflectionList a {@link ffx.crystal.ReflectionList} object.
    * @param refinementData a {@link ffx.xray.DiffractionRefinementData} object.
    * @param parallelTeam   the ParallelTeam to execute the SigmaAEnergy.
    */
   SigmaAEnergy(ReflectionList reflectionList, DiffractionRefinementData refinementData,
                ParallelTeam parallelTeam) {
     this.reflectionList = reflectionList;
     this.refinementData = refinementData;
     this.parallelTeam = parallelTeam;
     this.crystal = reflectionList.crystal;
     this.fSigF = refinementData.fSigF;
     this.fcTot = refinementData.fcTot;
     this.fomPhi = refinementData.fomPhi;
     this.foFc1 = refinementData.foFc1;
     this.foFc2 = refinementData.foFc2;
     this.dFc = refinementData.dFc;
     this.dFs = refinementData.dFs;
     this.nBins = refinementData.nBins;
 
     // Initialize parameters.
     assert (refinementData.crystalReciprocalSpaceFc != null);
     double nGrid2 = 2.0
         * refinementData.crystalReciprocalSpaceFc.getXDim()
         * refinementData.crystalReciprocalSpaceFc.getYDim()
         * refinementData.crystalReciprocalSpaceFc.getZDim();
     dfScale = (crystal.volume * crystal.volume) / nGrid2;
     transposeA = mat3Transpose(crystal.A);
     sa = new double[nBins];
     wa = new double[nBins];
 
     sigmaARegion = new SigmaARegion(this.parallelTeam.getThreadCount());
     useCernBessel = true;
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public boolean destroy() {
     // Should be destroyed upstream in DiffractionData.
     return true;
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public double energy(double[] x) {
     unscaleCoordinates(x);
     double sum = target(x, null, false, false);
     scaleCoordinates(x);
     return sum;
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public double energyAndGradient(double[] x, double[] g) {
     unscaleCoordinates(x);
     double sum = target(x, g, true, false);
     scaleCoordinatesAndGradient(x, g);
     return sum;
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public double[] getCoordinates(double[] parameters) {
     throw new UnsupportedOperationException("Not supported yet.");
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public void setCoordinates(double[] parameters) {
     throw new UnsupportedOperationException("Not supported yet.");
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public int getNumberOfVariables() {
     throw new UnsupportedOperationException("Not supported yet.");
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public double[] getScaling() {
     return optimizationScaling;
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public void setScaling(double[] scaling) {
     if (scaling != null && scaling.length == nBins * 2) {
       optimizationScaling = scaling;
     } else {
       optimizationScaling = null;
     }
   }
 
   /**
    * {@inheritDoc}
    */
   @Override
   public double getTotalEnergy() {
     return totalEnergy;
   }
 
   /**
    * target
    *
    * @param x        an array of double.
    * @param g        an array of double.
    * @param gradient a boolean.
    * @param print    a boolean.
    * @return a double.
    */
   public double target(double[] x, double[] g, boolean gradient, boolean print) {
 
     try {
       sigmaARegion.init(x, g, gradient);
       parallelTeam.execute(sigmaARegion);
     } catch (Exception e) {
       logger.info(e.toString());
     }
 
     double sum = sigmaARegion.sum.get();
     double sumR = sigmaARegion.sumR.get();
     refinementData.llkR = sumR;
     refinementData.llkF = sum;
 
     if (print) {
       int nSum = sigmaARegion.nSum.get();
       int nSumr = sigmaARegion.nSumR.get();
       StringBuilder sb = new StringBuilder("\n");
       sb.append(" Sigma A (s and w) fit using only R free reflections\n");
       sb.append(format("      # HKL: %10d (free set) %10d (working set) %10d (total)\n", nSum, nSumr, nSum + nSumr));
       sb.append(format("   residual: %10.4f (free set) %10.4f (working set) %10.4f (total)\n", sum, sumR, sum + sumR));
       sb.append("    X: ");
       for (double x1 : x) {
         sb.append(format("%8.5f ", x1));
       }
       if (gradient) {
         sb.append("\n    G: ");
         for (double v : g) {
           sb.append(format("%8.5f ", v));
         }
       }
       sb.append("\n");
       logger.info(sb.toString());
     }
 
     totalEnergy = sum;
     return totalEnergy;
   }
 
   private class SigmaARegion extends ParallelRegion {
 
     private final double[] model_b = new double[6];
     private final double[][] uStar = new double[3][3];
     boolean gradient = true;
     double modelK;
     double solventK;
     double solventUEq;
     double[] x;
     double[] g;
     SharedInteger nSum;
     SharedInteger nSumR;
     SharedDouble sum;
     SharedDouble sumR;
     SharedDoubleArray grad;
     SigmaALoop[] sigmaALoop;
 
     SigmaARegion(int nThreads) {
       sigmaALoop = new SigmaALoop[nThreads];
       nSum = new SharedInteger();
       nSumR = new SharedInteger();
       sum = new SharedDouble();
       sumR = new SharedDouble();
     }
 
     @Override
     public void finish() {
       if (gradient) {
         for (int i = 0; i < g.length; i++) {
           g[i] = grad.get(i);
         }
       }
     }
 
     public void init(double[] x, double[] g, boolean gradient) {
       this.x = x;
       this.g = g;
       this.gradient = gradient;
     }
 
     @Override
     public void run() {
       int ti = getThreadIndex();
 
       if (sigmaALoop[ti] == null) {
         sigmaALoop[ti] = new SigmaALoop();
       }
 
       try {
         execute(0, reflectionList.hklList.size() - 1, sigmaALoop[ti]);
       } catch (Exception e) {
         logger.info(e.toString());
       }
     }
 
     @Override
     public void start() {
       // Zero out the gradient
       if (gradient) {
         if (grad == null) {
           grad = new SharedDoubleArray(g.length);
         }
         for (int i = 0; i < g.length; i++) {
           grad.set(i, 0.0);
         }
       }
       sum.set(0.0);
       nSum.set(0);
       sumR.set(0.0);
       nSumR.set(0);
 
       modelK = refinementData.modelScaleK;
       solventK = refinementData.bulkSolventK;
       solventUEq = refinementData.bulkSolventUeq;
       arraycopy(refinementData.modelAnisoB, 0, model_b, 0, 6);
 
       // Generate Ustar
       mat3SymVec6(crystal.A, model_b, uStar);
       mat3Mat3Multiply(uStar, transposeA, uStar);
 
       for (int i = 0; i < nBins; i++) {
         sa[i] = x[i];
         wa[i] = x[nBins + i];
       }
 
       // Prevent negative w values.
       for (int i = 0; i < nBins; i++) {
         if (wa[i] <= 0.0) {
           wa[i] = 1.0e-6;
         }
       }
     }
 
     private class SigmaALoop extends IntegerForLoop {
 
       private final double[] lGrad;
       private final double[] resv = new double[3];
       private final double[] ihc = new double[3];
       private final ComplexNumber resc = new ComplexNumber();
       private final ComplexNumber fcc = new ComplexNumber();
       private final ComplexNumber fsc = new ComplexNumber();
       private final ComplexNumber fct = new ComplexNumber();
       private final ComplexNumber kfct = new ComplexNumber();
       private final ComplexNumber ecc = new ComplexNumber();
       private final ComplexNumber esc = new ComplexNumber();
       private final ComplexNumber ect = new ComplexNumber();
       private final ComplexNumber kect = new ComplexNumber();
       private final ComplexNumber mfo = new ComplexNumber();
       private final ComplexNumber mfo2 = new ComplexNumber();
       private final ComplexNumber dfcc = new ComplexNumber();
       private final ReflectionSpline spline = new ReflectionSpline(reflectionList, nBins);
       // Thread local work variables.
       private double lSum;
       private double lSumR;
       private int lSumN;
       private int lSumRN;
 
       SigmaALoop() {
         lGrad = new double[2 * nBins];
       }
 
       @Override
       public void finish() {
         sum.addAndGet(lSum);
         sumR.addAndGet(lSumR);
         nSum.addAndGet(lSumN);
         nSumR.addAndGet(lSumRN);
         if (gradient) {
           for (int i = 0; i < lGrad.length; i++) {
             grad.getAndAdd(i, lGrad[i]);
           }
         }
       }
 
       @Override
       public void run(int lb, int ub) {
         for (int j = lb; j <= ub; j++) {
           HKL ih = reflectionList.hklList.get(j);
           int i = ih.getIndex();
           // Constants
           ihc[0] = ih.getH();
           ihc[1] = ih.getK();
           ihc[2] = ih.getL();
           double s = crystal.invressq(ih);
           // Bulk solvent scale
           double ebs = exp(-twoPI2 * solventUEq * s);
           double ksebs = solventK * ebs;
           // Overall model scale.
           vec3Mat3(ihc, uStar, resv);
           double u = modelK - dot(resv, ihc);
           double kmems = exp(0.25 * u);
           double km2 = exp(0.5 * u);
 
           // ε_c is the number of symm ops relating a
           // reflection to itself or its Friedel opposite
           double epsc = ih.epsilonc();
 
           // Scale Fc to give Ec
           double ecscale = spline.f(s, refinementData.esqFc);
           // Scale Fo to give Eo
           double eoscale = spline.f(s, refinementData.esqFo);
           double sqrtECScale = sqrt(ecscale);
           double sqrtEOScale = sqrt(eoscale);
           double iSqrtEOScale = 1.0 / sqrtEOScale;
 
           // Determine the s and w coefficients for this reflection.
           double sai = spline.f(s, sa);
           double wai = spline.f(s, wa);
           double sa2 = sai * sai;
 
           // Structure factors
           // Fc due to atomic scattering.
           refinementData.getFcIP(i, fcc);
           fct.copy(fcc);
           // Fs due to bulk solvent scattering.
           refinementData.getFsIP(i, fsc);
           if (refinementData.crystalReciprocalSpaceFs.getSolventModel() != SolventModel.NONE) {
             resc.copy(fsc);
             resc.timesIP(ksebs);
             // Add atomic and bulk solvent scattering.
             fct.plusIP(resc);
           }
           // Apply overall model scale
           kfct.copy(fct);
           kfct.timesIP(kmems);
           // Determine Ec by scaling atomic scattering.
           ecc.copy(fcc);
           ecc.timesIP(sqrtECScale);
           // Determine Es by scaling bulk solvent scattering.
           esc.copy(fsc);
           esc.timesIP(sqrtECScale);
           // Determine Etot by scaling Ftot.
           ect.copy(fct);
           ect.timesIP(sqrtECScale);
           // Determine K Etot by scaling K Ftot
           kect.copy(kfct);
           kect.timesIP(sqrtECScale);
           // Scale Fo to Eo
           double eo = fSigF[i][0] * sqrtEOScale;
           double eo2 = eo * eo;
           // Scale σ_Fo to give σ_Eo
           double sigeo = fSigF[i][1] * sqrtEOScale;
           // |K Etot|
           double akect = kect.abs();
           double kect2 = akect * akect;
 
           // FOM
           // d is the denominator in the FOM calculation given by Eq. 10 in Cowtan (2005)
           double d = 2.0 * sigeo * sigeo + epsc * wai;
           double id = 1.0 / d;
           double id2 = id * id;
           // Numerator in the FOM calculation over d.
           double fomx = 2.0 * eo * sai * akect * id;
 
           double inot, dinot, cf;
           if (ih.centric()) {
             // ln(cosh(fom))
             inot = (abs(fomx) < 10.0) ? log(cosh(fomx)) : abs(fomx) + log(0.5);
             // Figure of Merit
             dinot = tanh(fomx);
             cf = 0.5;
           } else {
             if (useCernBessel) {
               // ln(modified Zero-Order Bessel function)
               inot = lnI0(fomx);
               // Figure of Merit
               dinot = i1OverI0(fomx);
             } else {
               inot = lnI0_clipper(fomx);
               dinot = i1OverI0_clipper(fomx);
             }
             cf = 1.0;
           }
 
           // Overall likelihood target.
           double llk = cf * log(d) + (eo2 + sa2 * kect2) * id - inot;
 
           // Map coefficients
           double f = dinot * eo;
           // Calculated phase.
           double phi = kect.phase();
           double sinPhi = sin(phi);
           double cosPhi = cos(phi);
           // Store Figure of Merit and calculated phase.
           fomPhi[i][0] = dinot;
           fomPhi[i][1] = phi;
           mfo.re(f * cosPhi);
           mfo.im(f * sinPhi);
           mfo2.re(2.0 * f * cosPhi);
           mfo2.im(2.0 * f * sinPhi);
           dfcc.re(sai * akect * cosPhi);
           dfcc.im(sai * akect * sinPhi);
           // Set up map coefficients
           foFc1[i][0] = 0.0;
           foFc1[i][1] = 0.0;
           foFc2[i][0] = 0.0;
           foFc2[i][1] = 0.0;
           dFc[i][0] = 0.0;
           dFc[i][1] = 0.0;
           dFs[i][0] = 0.0;
           dFs[i][1] = 0.0;
           if (isNaN(fcTot[i][0])) {
             if (!isNaN(fSigF[i][0])) {
               foFc2[i][0] = mfo.re() * iSqrtEOScale;
               foFc2[i][1] = mfo.im() * iSqrtEOScale;
             }
             continue;
           }
           if (isNaN(fSigF[i][0])) {
             if (!isNaN(fcTot[i][0])) {
               foFc2[i][0] = dfcc.re() * iSqrtEOScale;
               foFc2[i][1] = dfcc.im() * iSqrtEOScale;
             }
             continue;
           }
           // Store total Fc
           fcTot[i][0] = kfct.re();
           fcTot[i][1] = kfct.im();
           // mFo - DFc
           resc.copy(mfo);
           resc.minusIP(dfcc);
           foFc1[i][0] = resc.re() * iSqrtEOScale;
           foFc1[i][1] = resc.im() * iSqrtEOScale;
           // 2mFo - DFc
           resc.copy(mfo2);
           resc.minusIP(dfcc);
           foFc2[i][0] = resc.re() * iSqrtEOScale;
           foFc2[i][1] = resc.im() * iSqrtEOScale;
 
           // Derivatives
           double dafct = d * fct.abs();
           double idafct = 1.0 / dafct;
           double dfp1 = 2.0 * sa2 * km2 * ecscale;
           double dfp2 = 2.0 * eo * sai * kmems * sqrt(ecscale);
           double dfp1id = dfp1 * id;
           double dfp2id = dfp2 * idafct * dinot;
           double dfp12 = dfp1id - dfp2id;
           double dfp21 = ksebs * (dfp2id - dfp1id);
           double dfcr = fct.re() * dfp12;
           double dfci = fct.im() * dfp12;
           double dfsr = fct.re() * dfp21;
           double dfsi = fct.im() * dfp21;
           double dfsa = 2.0 * (sai * kect2 - eo * akect * dinot) * id;
           double dfwa = epsc * (cf * id - (eo2 + sa2 * kect2) * id2 + 2.0 * eo * sai * akect * id2 * dinot);
 
           // Partial LLK wrt Fc or Fs
           dFc[i][0] = dfcr * dfScale;
           dFc[i][1] = dfci * dfScale;
           dFs[i][0] = dfsr * dfScale;
           dFs[i][1] = dfsi * dfScale;
 
           // Only use free R flagged reflections in overall sum
           if (refinementData.isFreeR(i)) {
             lSum += llk;
             lSumN++;
           } else {
             lSumR += llk;
             lSumRN++;
             dfsa = 0.0;
             dfwa = 0.0;
           }
 
           if (gradient) {
             // Spline control point indices
             int i0 = spline.i0();
             int i1 = spline.i1();
             int i2 = spline.i2();
             // Spline derivatives at control points.
             double g0 = spline.dfi0();
             double g1 = spline.dfi1();
             double g2 = spline.dfi2();
             // s derivative
             lGrad[i0] += dfsa * g0;
             lGrad[i1] += dfsa * g1;
             lGrad[i2] += dfsa * g2;
             // w derivative
             lGrad[nBins + i0] += dfwa * g0;
             lGrad[nBins + i1] += dfwa * g1;
             lGrad[nBins + i2] += dfwa * g2;
           }
         }
       }
 
       @Override
       public void start() {
         lSum = 0.0;
         lSumR = 0.0;
         lSumN = 0;
         lSumRN = 0;
         if (gradient) {
           fill(lGrad, 0.0);
         }
       }
     }
   }
 
   /**
    * Bessel function implementations from clipper / scitbx are kept for comparison.
    */
   private static final double sim_a = 1.639294;
   private static final double sim_b = 3.553967;
   private static final double sim_c = 2.228716;
   private static final double sim_d = 3.524142;
   private static final double sim_e = 7.107935;
   private static final double sim_A = -1.28173889903;
   private static final double sim_B = 0.69231689903;
   private static final double sim_g = 2.13643992379;
   private static final double sim_p = 0.04613803811;
   private static final double sim_q = 1.82167089029;
   private static final double sim_r = -0.74817947490;
 
   /**
    * From the "sim" function in:
    * <a href="http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html">clipper utils.</a>
    * and from lnI0 and i1OverI0 functions in bessel.h in the scitbx module of
    * <a href="http://cci.lbl.gov/cctbx_sources/scitbx/math/bessel.h">cctbx</a>.
    *
    * @param x a double.
    * @return the i1(x)/i0(x)
    */
   private static double i1OverI0_clipper(double x) {
     if (x >= 0.0) {
       return (((x + sim_a) * x + sim_b) * x) / (((x + sim_c) * x + sim_d) * x + sim_e);
     } else {
       return -(-(-(-x + sim_a) * x + sim_b) * x) / (-(-(-x + sim_c) * x + sim_d) * x + sim_e);
     }
   }
 
   /**
    * From the "sim_integ" function in:
    * <a href="http://www.ysbl.york.ac.uk/~cowtan/clipper/clipper.html">clipper utils.</a>
    * and from lnI0 and i1OverI0 functions in bessel.h in the scitbx module of
    * <a href="http://cci.lbl.gov/cctbx_sources/scitbx/math/bessel.h">cctbx</a>.
    *
    * @param x0 a double.
    * @return the ln(i0(x0)).
    */
   private static double lnI0_clipper(double x0) {
     double x = abs(x0);
     double z = (x + sim_p) / sim_q;
     return sim_A * log(x + sim_g) + 0.5 * sim_B * log(z * z + 1.0) + sim_r * atan(z) + x + 1.0;
   }
 }