/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
   Copyright (c) 2017-2023 The plumed team
   (see the PEOPLE file at the root of the distribution for a list of names)

   See http://www.plumed.org for more information.

   This file is part of plumed, version 2.

   plumed 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 3 of the License, or
   (at your option) any later version.

   plumed 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 plumed.  If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#ifndef __PLUMED_isdb_MetainferenceBase_h
#define __PLUMED_isdb_MetainferenceBase_h

#include "../core/ActionWithValue.h"
#include "../core/ActionAtomistic.h"
#include "../core/ActionWithArguments.h"
#include "../core/PlumedMain.h"
#include "../tools/Random.h"
#include "../tools/OpenMP.h"

#define PLUMED_METAINF_INIT(ao) Action(ao),MetainferenceBase(ao)

namespace PLMD {
namespace isdb {

/**
\ingroup INHERIT
This is the abstract base class to use for implementing new ISDB Metainference actions, within it there is
information as to how to go about implementing a new Metainference action.
*/

class MetainferenceBase :
  public ActionAtomistic,
  public ActionWithArguments,
  public ActionWithValue
{
private:
  std::vector<double> forces;
  std::vector<double> forcesToApply;

  // activate metainference
  bool doscore_;
  unsigned write_stride_;
  // number of experimental data
  unsigned narg;
  // experimental data
  std::vector<double> parameters;
  // metainference derivatives
  std::vector<double> metader_;
  // vector of back-calculated experimental data
  std::vector<double> calc_data_;

  // noise type
  unsigned noise_type_;
  enum { GAUSS, MGAUSS, OUTLIERS, MOUTLIERS, GENERIC };
  unsigned gen_likelihood_;
  enum { LIKE_GAUSS, LIKE_LOGN };
  bool   doscale_;
  unsigned scale_prior_;
  enum { SC_GAUSS, SC_FLAT };
  double scale_;
  double scale_mu_;
  double scale_min_;
  double scale_max_;
  double Dscale_;
  // scale is data scaling factor
  // noise type
  unsigned offset_prior_;
  bool   dooffset_;
  double offset_;
  double offset_mu_;
  double offset_min_;
  double offset_max_;
  double Doffset_;
  // scale and offset regression
  bool doregres_zero_;
  int  nregres_zero_;
  // sigma is data uncertainty
  std::vector<double> sigma_;
  std::vector<double> sigma_min_;
  std::vector<double> sigma_max_;
  std::vector<double> Dsigma_;
  // sigma_mean is uncertainty in the mean estimate
  std::vector<double> sigma_mean2_;
  // this is the estimator of the mean value per replica for generic metainference
  std::vector<double> ftilde_;
  double Dftilde_;

  // temperature in kbt
  double   kbt_;

  // Monte Carlo stuff
  std::vector<Random> random;
  unsigned MCsteps_;
  long long unsigned MCaccept_;
  long long unsigned MCacceptScale_;
  long long unsigned MCacceptFT_;
  long long unsigned MCtrial_;
  unsigned MCchunksize_;

  // output
  Value*   valueScore;
  Value*   valueScale;
  Value*   valueOffset;
  Value*   valueAccept;
  Value*   valueAcceptScale;
  Value*   valueAcceptFT;
  std::vector<Value*> valueSigma;
  std::vector<Value*> valueSigmaMean;
  std::vector<Value*> valueFtilde;

  // restart
  std::string status_file_name_;
  OFile    sfile_;

  // others
  bool     firstTime;
  std::vector<bool> firstTimeW;
  bool     master;
  bool     do_reweight_;
  unsigned do_optsigmamean_;
  unsigned nrep_;
  unsigned replica_;

  // selector
  unsigned nsel_;
  std::string selector_;
  unsigned iselect;

  // optimize sigma mean
  std::vector< std::vector < std::vector <double> > > sigma_mean2_last_;
  unsigned optsigmamean_stride_;
  // optimize sigma max
  unsigned N_optimized_step_;
  unsigned optimized_step_;
  bool sigmamax_opt_done_;
  std::vector<double> sigma_max_est_;

  // average weights
  double decay_w_;
  std::vector< std::vector <double> >  average_weights_;

  double getEnergyMIGEN(const std::vector<double> &mean, const std::vector<double> &ftilde, const std::vector<double> &sigma,
                        const double scale, const double offset);
  double getEnergySP(const std::vector<double> &mean, const std::vector<double> &sigma,
                     const double scale, const double offset);
  double getEnergySPE(const std::vector<double> &mean, const std::vector<double> &sigma,
                      const double scale, const double offset);
  double getEnergyGJ(const std::vector<double> &mean, const std::vector<double> &sigma,
                     const double scale, const double offset);
  double getEnergyGJE(const std::vector<double> &mean, const std::vector<double> &sigma,
                      const double scale, const double offset);
  void setMetaDer(const unsigned index, const double der);
  void getEnergyForceSP(const std::vector<double> &mean, const std::vector<double> &dmean_x, const std::vector<double> &dmean_b);
  void getEnergyForceSPE(const std::vector<double> &mean, const std::vector<double> &dmean_x, const std::vector<double> &dmean_b);
  void getEnergyForceGJ(const std::vector<double> &mean, const std::vector<double> &dmean_x, const std::vector<double> &dmean_b);
  void getEnergyForceGJE(const std::vector<double> &mean, const std::vector<double> &dmean_x, const std::vector<double> &dmean_b);
  void getEnergyForceMIGEN(const std::vector<double> &mean, const std::vector<double> &dmean_x, const std::vector<double> &dmean_b);
  double getCalcData(const unsigned index);
  void get_weights(double &weight, double &norm, double &neff);
  void replica_averaging(const double weight, const double norm, std::vector<double> &mean, std::vector<double> &dmean_b);
  void get_sigma_mean(const double weight, const double norm, const double neff, const std::vector<double> &mean);
  void do_regression_zero(const std::vector<double> &mean);
  void moveTilde(const std::vector<double> &mean_, double &old_energy);
  void moveScaleOffset(const std::vector<double> &mean_, double &old_energy);
  void moveSigmas(const std::vector<double> &mean_, double &old_energy, const unsigned i, const std::vector<unsigned> &indices, bool &breaknow);
  double doMonteCarlo(const std::vector<double> &mean);

public:
  static void registerKeywords( Keywords& keys );
  explicit MetainferenceBase(const ActionOptions&);
  ~MetainferenceBase();
  void Initialise(const unsigned input);
  void Selector();
  unsigned getNarg();
  void setNarg(const unsigned input);
  void setParameters(const std::vector<double>& input);
  void setParameter(const double input);
  void setCalcData(const unsigned index, const double datum);
  void setCalcData(const std::vector<double>& data);
  bool getDoScore();
  unsigned getWstride();
  double getScore();
  void setScore(const double score);
  void setDerivatives();
  double getMetaDer(const unsigned index);
  void writeStatus();
  void turnOnDerivatives() override;
  unsigned getNumberOfDerivatives() override;
  void lockRequests() override;
  void unlockRequests() override;
  void calculateNumericalDerivatives( ActionWithValue* a ) override;
  void apply() override;
  void setArgDerivatives(Value *v, const double &d);
  void setAtomsDerivatives(Value*v, const unsigned i, const Vector&d);
  void setBoxDerivatives(Value*v, const Tensor&d);
};

inline
void MetainferenceBase::setNarg(const unsigned input)
{
  narg = input;
}

inline
bool MetainferenceBase::getDoScore()
{
  return doscore_;
}

inline
unsigned MetainferenceBase::getWstride()
{
  return write_stride_;
}

inline
unsigned MetainferenceBase::getNarg()
{
  return narg;
}

inline
void MetainferenceBase::setMetaDer(const unsigned index, const double der)
{
  metader_[index] = der;
}

inline
double MetainferenceBase::getMetaDer(const unsigned index)
{
  return metader_[index];
}

inline
double MetainferenceBase::getCalcData(const unsigned index)
{
  return calc_data_[index];
}

inline
void MetainferenceBase::setCalcData(const unsigned index, const double datum)
{
  calc_data_[index] = datum;
}

inline
void MetainferenceBase::setCalcData(const std::vector<double>& data)
{
  for(unsigned i=0; i<data.size(); i++) calc_data_[i] = data[i];
}

inline
void MetainferenceBase::setParameters(const std::vector<double>& input) {
  for(unsigned i=0; i<input.size(); i++) parameters.push_back(input[i]);
}

inline
void MetainferenceBase::setParameter(const double input) {
  parameters.push_back(input);
}

inline
void MetainferenceBase::setScore(const double score) {
  valueScore->set(score);
}

inline
void MetainferenceBase::setDerivatives() {
  // Get appropriate number of derivatives
  // Derivatives are first for arguments and then for atoms
  unsigned nder;
  if( getNumberOfAtoms()>0 ) {
    nder = 3*getNumberOfAtoms() + 9 + getNumberOfArguments();
  } else {
    nder = getNumberOfArguments();
  }

  // Resize all derivative arrays
  forces.resize( nder ); forcesToApply.resize( nder );
  for(int i=0; i<getNumberOfComponents(); ++i) getPntrToComponent(i)->resizeDerivatives(nder);
}

inline
void MetainferenceBase::turnOnDerivatives() {
  ActionWithValue::turnOnDerivatives();
}

inline
unsigned MetainferenceBase::getNumberOfDerivatives() {
  if( getNumberOfAtoms()>0 ) {
    return 3*getNumberOfAtoms() + 9 + getNumberOfArguments();
  }
  return getNumberOfArguments();
}

inline
void MetainferenceBase::lockRequests() {
  ActionAtomistic::lockRequests();
  ActionWithArguments::lockRequests();
}

inline
void MetainferenceBase::unlockRequests() {
  ActionAtomistic::unlockRequests();
  ActionWithArguments::unlockRequests();
}

inline
void MetainferenceBase::calculateNumericalDerivatives( ActionWithValue* a=NULL ) {
  if( getNumberOfArguments()>0 ) {
    ActionWithArguments::calculateNumericalDerivatives( a );
  }
  if( getNumberOfAtoms()>0 ) {
    Matrix<double> save_derivatives( getNumberOfComponents(), getNumberOfArguments() );
    for(int j=0; j<getNumberOfComponents(); ++j) {
      for(unsigned i=0; i<getNumberOfArguments(); ++i) if(getPntrToComponent(j)->hasDerivatives()) save_derivatives(j,i)=getPntrToComponent(j)->getDerivative(i);
    }
    calculateAtomicNumericalDerivatives( a, getNumberOfArguments() );
    for(int j=0; j<getNumberOfComponents(); ++j) {
      for(unsigned i=0; i<getNumberOfArguments(); ++i) if(getPntrToComponent(j)->hasDerivatives()) getPntrToComponent(j)->addDerivative( i, save_derivatives(j,i) );
    }
  }
}

inline
void MetainferenceBase::apply() {
  bool wasforced=false; forcesToApply.assign(forcesToApply.size(),0.0);
  for(int i=0; i<getNumberOfComponents(); ++i) {
    if( getPntrToComponent(i)->applyForce( forces ) ) {
      wasforced=true;
      for(unsigned i=0; i<forces.size(); ++i) forcesToApply[i]+=forces[i];
    }
  }
  if( wasforced ) {
    addForcesOnArguments( forcesToApply );
    if( getNumberOfAtoms()>0 ) setForcesOnAtoms( forcesToApply, getNumberOfArguments() );
  }
}

inline
void MetainferenceBase::setArgDerivatives(Value *v, const double &d) {
  v->addDerivative(0,d);
}

inline
void MetainferenceBase::setAtomsDerivatives(Value*v, const unsigned i, const Vector&d) {
  const unsigned noa=getNumberOfArguments();
  v->addDerivative(noa+3*i+0,d[0]);
  v->addDerivative(noa+3*i+1,d[1]);
  v->addDerivative(noa+3*i+2,d[2]);
}

inline
void MetainferenceBase::setBoxDerivatives(Value* v,const Tensor&d) {
  const unsigned noa=getNumberOfArguments();
  const unsigned nat=getNumberOfAtoms();
  v->addDerivative(noa+3*nat+0,d(0,0));
  v->addDerivative(noa+3*nat+1,d(0,1));
  v->addDerivative(noa+3*nat+2,d(0,2));
  v->addDerivative(noa+3*nat+3,d(1,0));
  v->addDerivative(noa+3*nat+4,d(1,1));
  v->addDerivative(noa+3*nat+5,d(1,2));
  v->addDerivative(noa+3*nat+6,d(2,0));
  v->addDerivative(noa+3*nat+7,d(2,1));
  v->addDerivative(noa+3*nat+8,d(2,2));
}


}
}

#endif

