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 void update() = 0;

  virtual inline void analyse() {}

  void communicate_forces();

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

  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                colvar_energy;

};


class colvarbias_harmonic : public colvarbias {

public:

  virtual void update();

  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;

  cvm::real force_k;

  cvm::real force_k_target;

  size_t force_k_target_nsteps;

  std::vector<colvarvalue> colvar_targets;

  size_t targets_nsteps;

  std::vector<cvm::real> target_steps;
};


#endif



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