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colvarbias_restraint.h

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// -*- 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_RESTRAINT_H
#define COLVARBIAS_RESTRAINT_H

#include "colvarbias.h"

#ifdef _MSC_VER
#pragma warning(push)
#pragma warning(disable : 4250) // Silence diamond inheritance warning
#endif

class colvarbias_restraint
  : public virtual colvarbias,
    public virtual colvarbias_ti
{

public:

  virtual int update();

  virtual int change_configuration(std::string const & /* conf */) { return COLVARS_NOT_IMPLEMENTED; }

  virtual cvm::real energy_difference(std::string const & /* conf */) { return 0.0; }

  virtual std::string const get_state_params() const;
  virtual int set_state_params(std::string const &conf);
  // virtual std::ostream & write_state_data(std::ostream &os);
  // virtual std::istream & read_state_data(std::istream &os);

  virtual std::ostream & write_traj_label(std::ostream &os);
  virtual std::ostream & write_traj(std::ostream &os);

  colvarbias_restraint(char const *key);

  virtual int init(std::string const &conf);
  virtual ~colvarbias_restraint();


protected:

  virtual cvm::real restraint_potential(size_t i) const = 0;

  virtual colvarvalue const restraint_force(size_t i) const = 0;

  virtual cvm::real d_restraint_potential_dk(size_t i) const = 0;
};


class colvarbias_restraint_centers
  : public virtual colvarbias_restraint
{
public:

  colvarbias_restraint_centers(char const *key);
  virtual int init(std::string const &conf);
  virtual int change_configuration(std::string const &conf);

protected:

  std::vector<colvarvalue> colvar_centers;
};


class colvarbias_restraint_k
  : public virtual colvarbias_restraint
{
public:

  colvarbias_restraint_k(char const *key);
  virtual int init(std::string const &conf);
  virtual int change_configuration(std::string const &conf);

protected:

  cvm::real force_k;

  bool check_positive_k;
};


class colvarbias_restraint_moving
  : public virtual colvarparse, public virtual colvardeps {
public:

  colvarbias_restraint_moving(char const *key);
  // Note: despite the diamond inheritance, most of this function gets only executed once
  virtual int init(std::string const &conf);
  virtual int update() { return COLVARS_OK; }
  virtual int change_configuration(std::string const & /* conf */) { return COLVARS_NOT_IMPLEMENTED; }

  virtual std::string const get_state_params() const;
  virtual int set_state_params(std::string const &conf);

protected:

  bool b_chg_centers;

  bool b_chg_force_k;

  bool b_decoupling;

  int target_nstages;

  int stage;

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

  cvm::step_number target_nsteps;

  cvm::step_number first_step;

  cvm::real acc_work;
};


class colvarbias_restraint_centers_moving
  : public virtual colvarbias_restraint_centers,
    public virtual colvarbias_restraint_moving
{
public:

  colvarbias_restraint_centers_moving(char const *key);
  virtual int init(std::string const &conf);
  virtual int update();
  virtual int change_configuration(std::string const & /* conf */) { return COLVARS_NOT_IMPLEMENTED; }

  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> target_centers;

  std::vector<colvarvalue> initial_centers;

  std::vector<colvarvalue> centers_incr;

  virtual int update_centers(cvm::real lambda);

  bool b_output_centers;

  int update_acc_work();
};


class colvarbias_restraint_k_moving
  : public virtual colvarbias_restraint_k,
    public virtual colvarbias_restraint_moving
{
public:

  colvarbias_restraint_k_moving(char const *key);
  virtual int init(std::string const &conf);
  virtual int update();
  virtual int change_configuration(std::string const & /* conf */) { return COLVARS_NOT_IMPLEMENTED; }

  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:

  cvm::real target_force_k;

  cvm::real starting_force_k;

  cvm::real lambda_exp;

  cvm::real restraint_FE;

  cvm::real target_equil_steps;

  cvm::real force_k_incr;

  int update_acc_work();
};


class colvarbias_restraint_harmonic
  : public colvarbias_restraint_centers_moving,
    public colvarbias_restraint_k_moving
{
public:
  colvarbias_restraint_harmonic(char const *key);
  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_state_data(std::ostream &os);
  virtual std::istream & read_state_data(std::istream &os);
  virtual std::ostream & write_traj_label(std::ostream &os);
  virtual std::ostream & write_traj(std::ostream &os);
  virtual int change_configuration(std::string const &conf);
  virtual cvm::real energy_difference(std::string const &conf);

protected:

  virtual cvm::real restraint_potential(size_t i) const;
  virtual colvarvalue const restraint_force(size_t i) const;
  virtual cvm::real d_restraint_potential_dk(size_t i) const;
};


class colvarbias_restraint_harmonic_walls
  : public colvarbias_restraint_k_moving
{
public:

  colvarbias_restraint_harmonic_walls(char const *key);
  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_state_data(std::ostream &os);
  virtual std::istream & read_state_data(std::istream &os);
  virtual std::ostream & write_traj_label(std::ostream &os);
  virtual std::ostream & write_traj(std::ostream &os);

protected:

  std::vector<colvarvalue> lower_walls;

  std::vector<colvarvalue> upper_walls;

  cvm::real lower_wall_k;

  cvm::real upper_wall_k;

  virtual cvm::real colvar_distance(size_t i) const;
  virtual cvm::real restraint_potential(size_t i) const;
  virtual colvarvalue const restraint_force(size_t i) const;
  virtual cvm::real d_restraint_potential_dk(size_t i) const;
};


class colvarbias_restraint_linear
  : public colvarbias_restraint_centers_moving,
    public colvarbias_restraint_k_moving
{

public:
  colvarbias_restraint_linear(char const *key);
  virtual int init(std::string const &conf);
  virtual int update();
  virtual int change_configuration(std::string const &conf);
  virtual cvm::real energy_difference(std::string const &conf);

  virtual std::string const get_state_params() const;
  virtual int set_state_params(std::string const &conf);
  virtual std::ostream & write_state_data(std::ostream &os);
  virtual std::istream & read_state_data(std::istream &os);
  virtual std::ostream & write_traj_label(std::ostream &os);
  virtual std::ostream & write_traj(std::ostream &os);

protected:

  virtual cvm::real restraint_potential(size_t i) const;
  virtual colvarvalue const restraint_force(size_t i) const;
  virtual cvm::real d_restraint_potential_dk(size_t i) const;
};


// TODO this could be reimplemented more cleanly as a derived class of both restraint and histogram
class colvarbias_restraint_histogram : public colvarbias {

public:

  colvarbias_restraint_histogram(char const *key);
  int init(std::string const &conf);
  ~colvarbias_restraint_histogram();

  virtual int update();

  virtual int write_output_files();
  virtual std::ostream & write_traj_label(std::ostream &os);
  virtual std::ostream & write_traj(std::ostream &os);

protected:

  cvm::vector1d<cvm::real> p;

  cvm::vector1d<cvm::real> ref_p;

  cvm::vector1d<cvm::real> p_diff;

  cvm::real lower_boundary;

  cvm::real upper_boundary;

  cvm::real width;

  cvm::real gaussian_width;

  cvm::real force_k;

  bool b_write_histogram;
};

#ifdef _MSC_VER
#pragma warning(pop)
#endif

#endif

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