colvarbias.h

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#ifndef COLVARBIAS_H
#define COLVARBIAS_H

#include "colvar.h"
#include "colvarparse.h"


class colvarbias : public colvarparse {
public:

  int            id;

  std::string    name;
  
  void add_colvar (std::string const &cv_name);

  virtual cvm::real update() = 0;

  virtual void change_configuration(std::string const &conf);

  virtual cvm::real energy_difference(std::string const &conf);

  virtual inline void analyse() {}

  void communicate_forces();

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

  colvarbias();

  virtual inline ~colvarbias() {}

  virtual std::istream & read_restart (std::istream &is) = 0;

  virtual std::ostream & write_restart (std::ostream &os) = 0;

protected:

  std::vector<colvar *>    colvars;

  std::vector<colvarvalue> colvar_forces;

  cvm::real                bias_energy;

  bool                     has_data;

};


class colvarbias_harmonic : public colvarbias {

public:

  virtual cvm::real update();

  virtual void change_configuration(std::string const &conf);

  virtual cvm::real energy_difference(std::string const &conf);

  virtual std::istream & read_restart (std::istream &is);

  virtual std::ostream & write_restart (std::ostream &os);

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

  virtual inline ~colvarbias_harmonic() {}


protected:

  std::vector<colvarvalue> colvar_centers;

  std::vector<colvarvalue> colvar_centers_raw;

  cvm::real force_k;

  bool b_chg_centers;

  bool b_chg_force_k;

  cvm::real target_force_k;

  cvm::real target_equil_steps;

  cvm::real starting_force_k;

  std::vector<cvm::real> lambda_schedule;

  std::vector<colvarvalue> target_centers;

  std::vector<colvarvalue> centers_incr;

  cvm::real force_k_exp;

  size_t target_nsteps;

  int target_nstages;

  int stage;
  
  cvm::real restraint_FE;
};


#endif



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