colvarbias_histogram_reweight_amd.h

// -*- 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();
  virtual int init(std::string const &conf) override;
  virtual int update() override;
  virtual int write_output_files() override;
 
  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;
  std::shared_ptr<colvar_grid_scalar> grid_count;
  std::unique_ptr<colvar_grid_scalar> grid_dV;
  std::unique_ptr<colvar_grid_scalar> grid_dV_square;
 
  size_t history_freq;
  bool b_history_files;
 
  bool b_write_gradients;
 
  template <typename OST> OST & write_state_data_template_(OST& os);
  template <typename IST> IST & read_state_data_template_(IST& is);
 
  virtual std::istream & read_state_data(std::istream &is) override;
  virtual cvm::memory_stream & read_state_data(cvm::memory_stream &is) override;
  virtual std::ostream & write_state_data(std::ostream &os) override;
  virtual cvm::memory_stream & write_state_data(cvm::memory_stream &os) override;
 
private:
  std::unique_ptr<colvar_grid_scalar> pmf_grid_exp_avg;
  std::unique_ptr<colvar_grid_scalar> pmf_grid_cumulant;
  std::unique_ptr<colvar_grid_gradient> grad_grid_exp_avg;
  std::unique_ptr<colvar_grid_gradient> grad_grid_cumulant;
};
 
#endif // COLVARBIAS_HISTOGRAM_REWEIGHT_AMD