colvarbias_abf.h

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/************************************************************************
 * Headers for the ABF and histogram biases                             *
 ************************************************************************/

#ifndef COLVARBIAS_ABF_H
#define COLVARBIAS_ABF_H

#include <vector>
#include <list>
#include <sstream>
#include <iomanip>
//#include <cmath>

#include "colvarbias.h"
#include "colvargrid.h"

typedef cvm::real* gradient_t;


class colvarbias_abf : public colvarbias {

public:

  colvarbias_abf (std::string const &conf, char const *key);
  ~colvarbias_abf ();

  void update ();

private:

  std::string   gradients_out_name;
  std::string   samples_out_name;
  std::string   pmf_out_name;           // only used for 1D calculations

  std::vector<std::string> input_prefix;

  bool          apply_bias;
  bool          hide_Jacobian;
  size_t        full_samples;
  size_t        min_samples;
  int           output_freq;

  // Internal data and methods

  std::vector<int>  bin, prev_bin;
  gradient_t        prev_force;

  colvar_grid_gradient  *gradients;
  colvar_grid_count     *samples;

  void            write_gradients_samples ();
  std::ofstream   gradients_os;  
  std::ofstream   samples_os;    
  std::ofstream   pmf_os;                

  void            read_gradients_samples ();

  std::istream& read_restart  (std::istream&);
  std::ostream& write_restart (std::ostream&);
};


class colvarbias_histogram : public colvarbias {

public:

  colvarbias_histogram (std::string const &conf, char const *key);
  ~colvarbias_histogram ();

  void update ();

private:

  colvar_grid_count    *grid;
  std::vector<int>  bin;
  std::string     out_name;

  int             output_freq;  
  void            write_grid ();
  std::ofstream   grid_os;  

  std::istream& read_restart  (std::istream&);
  std::ostream& write_restart (std::ostream&);
};

#endif

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