colvarbias_alb.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_ALB_H
#define COLVARBIAS_ALB_H
 
#include "colvar.h"
#include "colvarbias.h"
 
 
class colvarbias_alb : public colvarbias {
 
public:
 
  colvarbias_alb(char const *key);
  virtual ~colvarbias_alb();
  virtual int init(std::string const &conf);
  virtual int update();
 
  virtual std::string const get_state_params() const;
  virtual int set_state_params(std::string const &conf);
  virtual std::ostream & write_traj_label(std::ostream &os);
  virtual std::ostream & write_traj(std::ostream &os);
 
protected:
 
  std::vector<colvarvalue> colvar_centers;
 
  std::vector<cvm::real> means;
  std::vector<cvm::real> ssd; // SSD = sum of squares of differences from mean
  int update_calls;
 
  int update_freq;
 
  std::vector<cvm::real> max_coupling_range;
 
  //\brief Estimated max for how quickly the rate can change in kT / time
  std::vector<cvm::real> max_coupling_rate;
 
  std::vector<cvm::real> coupling_accum;
 
  std::vector<cvm::real> set_coupling;
 
  std::vector<cvm::real> current_coupling;
 
  std::vector<cvm::real> coupling_rate;
 
  // \brief if we're equilibrating our estimates or collecting data
  bool b_equilibration;
 
  // \brief If the coupling range should be increased
  bool b_hard_coupling_range;
 
 
  bool b_output_centers;
 
  bool b_output_grad;
 
  bool b_output_coupling;
 
  cvm::real restraint_potential(cvm::real k,  const colvar*  x, const colvarvalue& xcenter) const;
 
  colvarvalue restraint_force(cvm::real k,  const colvar* x,  const colvarvalue& xcenter) const;
 
  cvm::real restraint_convert_k(cvm::real k, cvm::real dist_measure) const;
 
};
 
#endif