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colvarbias_histogram_reweight_amd.h

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// -*- c++ -*-

// This file is part of the Collective Variables module (Colvars).
// The original version of Colvars and its updates are located at:
// https://github.com/Colvars/colvars
// Please update all Colvars source files before making any changes.
// If you wish to distribute your changes, please submit them to the
// Colvars repository at GitHub.

#ifndef COLVARBIAS_HISTOGRAM_REWEIGHT_AMD
#define COLVARBIAS_HISTOGRAM_REWEIGHT_AMD

#include "colvarbias_histogram.h"

class colvarbias_reweightaMD : public colvarbias_histogram {
public:
  colvarbias_reweightaMD(char const *key);
  virtual ~colvarbias_reweightaMD();
#if (__cplusplus >= 201103L)
  virtual int init(std::string const &conf) override;
  virtual int update() override;
  virtual int write_output_files() override;
#else
  virtual int init(std::string const &conf);
  virtual int update();
  virtual int write_output_files();
#endif

  void hist_to_pmf(
    colvar_grid_scalar* hist,
    const colvar_grid_scalar* hist_count) const;

  void compute_cumulant_expansion_factor(
    const colvar_grid_scalar* hist_dV,
    const colvar_grid_scalar* hist_dV_square,
    const colvar_grid_scalar* hist_count,
    colvar_grid_scalar* cumulant_expansion_factor) const;

  virtual int write_exponential_reweighted_pmf(
    const std::string& p_output_prefix, bool keep_open = false);

  virtual int write_cumulant_expansion_pmf(
    const std::string& p_output_prefix, bool keep_open = false);

  virtual int write_count(
    const std::string& p_output_prefix, bool keep_open = false);
protected:
  std::vector<int> previous_bin;
  colvarmodule::step_number start_after_steps;

  bool b_use_cumulant_expansion;
  colvar_grid_scalar* grid_count;
  colvar_grid_scalar* grid_dV;
  colvar_grid_scalar* grid_dV_square;

  size_t history_freq;
  bool b_history_files;

  bool b_write_gradients;

#if (__cplusplus >= 201103L)
  virtual std::istream & read_state_data(std::istream &is) override;
  virtual std::ostream & write_state_data(std::ostream &os) override;
#else
  virtual std::istream & read_state_data(std::istream &is);
  virtual std::ostream & write_state_data(std::ostream &os);
#endif
private:
  colvar_grid_scalar  *pmf_grid_exp_avg;
  colvar_grid_scalar  *pmf_grid_cumulant;
  colvar_grid_gradient *grad_grid_exp_avg;
  colvar_grid_gradient *grad_grid_cumulant;
};

#endif // COLVARBIAS_HISTOGRAM_REWEIGHT_AMD

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