colvarbias_meta.h
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Created: Wed, May 29, 01:43

colvarbias_meta.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_META_H
	#define COLVARBIAS_META_H

	#include <vector>
	#include <list>
	#include <sstream>
	#include <fstream>

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

	/// Metadynamics bias (implementation of \link colvarbias \endlink)
	class colvarbias_meta : public colvarbias {

	public:

	/// Communication between different replicas
	enum Communication {
	/// One replica (default)
	single_replica,
	/// Hills added concurrently by several replicas
	multiple_replicas
	};

	/// Communication between different replicas
	Communication comm;

	colvarbias_meta(char const *key);
	virtual int init(std::string const &conf);
	virtual int init_well_tempered_params(std::string const &conf);
	virtual int init_ebmeta_params(std::string const &conf);
	virtual ~colvarbias_meta();

	virtual int update();
	virtual int update_grid_params();
	virtual int update_bias();
	virtual int update_grid_data();
	virtual int replica_share();

	virtual int calc_energy(std::vector<colvarvalue> const &values =
	std::vector<colvarvalue>(0));
	virtual int calc_forces(std::vector<colvarvalue> const &values =
	std::vector<colvarvalue>(0));

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

	virtual int setup_output();
	virtual int write_output_files();
	virtual void write_pmf();
	virtual int write_state_to_replicas();

	class hill;
	typedef std::list<hill>::iterator hill_iter;

	protected:

	/// \brief width of a hill
	///
	/// The local width of each collective variable, multiplied by this
	/// number, provides the hill width along that direction
	cvm::real hill_width;

	/// \brief Number of simulation steps between two hills
	size_t new_hill_freq;

	/// Write the hill logfile
	bool b_hills_traj;
	/// Logfile of hill management (creation and deletion)
	std::ostream *hills_traj_os;

	/// Name of the hill logfile
	std::string const hills_traj_file_name() const;

	/// \brief List of hills used on this bias (total); if a grid is
	/// employed, these don't need to be updated at every time step
	std::list<hill> hills;

	/// \brief Iterator to the first of the "newest" hills (when using
	/// grids, those who haven't been mapped yet)
	hill_iter new_hills_begin;

	/// \brief List of hills used on this bias that are on the boundary
	/// edges; these are updated regardless of whether hills are used
	std::list<hill> hills_off_grid;

	/// \brief Same as new_hills_begin, but for the off-grid ones
	hill_iter new_hills_off_grid_begin;

	/// Regenerate the hills_off_grid list
	void recount_hills_off_grid(hill_iter h_first, hill_iter h_last,
	colvar_grid_scalar *ge);

	/// Read a hill from a file
	std::istream & read_hill(std::istream &is);

	/// \brief Add a new hill; if a .hills trajectory is written,
	/// write it there; if there is more than one replica, communicate
	/// it to the others
	virtual std::list<hill>::const_iterator create_hill(hill const &h);

	/// \brief Remove a previously saved hill (returns an iterator for
	/// the next hill in the list)
	virtual std::list<hill>::const_iterator delete_hill(hill_iter &h);

	/// \brief Calculate the values of the hills, incrementing
	/// bias_energy
	virtual void calc_hills(hill_iter h_first,
	hill_iter h_last,
	cvm::real &energy,
	std::vector<colvarvalue> const &values = std::vector<colvarvalue>(0));

	/// \brief Calculate the forces acting on the i-th colvar,
	/// incrementing colvar_forces[i]; must be called after calc_hills
	/// each time the values of the colvars are changed
	virtual void calc_hills_force(size_t const &i,
	hill_iter h_first,
	hill_iter h_last,
	std::vector<colvarvalue> &forces,
	std::vector<colvarvalue> const &values = std::vector<colvarvalue>(0));


	/// Height of new hills
	cvm::real hill_weight;

	/// \brief Bin the hills on grids of energy and forces, and use them
	/// to force the colvars (as opposed to deriving the hills analytically)
	bool use_grids;

	/// \brief Rebin the hills upon restarting
	bool rebin_grids;

	/// \brief Should the grids be expanded if necessary?
	bool expand_grids;

	/// \brief How often the hills should be projected onto the grids
	size_t grids_freq;

	/// \brief Whether to keep the hills in the restart file (e.g. to do
	/// meaningful accurate rebinning afterwards)
	bool keep_hills;

	/// \brief Dump the free energy surface (.pmf file) every restartFrequency
	bool dump_fes;

	/// \brief Dump the free energy surface (.pmf file) every restartFrequency
	/// using only the hills from this replica (only applicable to more than one replica)
	bool dump_replica_fes;

	/// \brief Dump the free energy surface files at different
	/// time steps, appending the step number to each file
	bool dump_fes_save;

	/// \brief Whether to use well-tempered metadynamics
	bool well_tempered;

	/// \brief Biasing temperature in well-tempered metadynamics
	cvm::real bias_temperature;

	// EBmeta parameters
	bool ebmeta;
	colvar_grid_scalar* target_dist;
	std::string target_dist_file;
	cvm::real target_dist_volume;
	size_t ebmeta_equil_steps;


	/// \brief Try to read the restart information by allocating new
	/// grids before replacing the current ones (used e.g. in
	/// multiple_replicas)
	bool safely_read_restart;

	/// Hill energy, cached on a grid
	colvar_grid_scalar *hills_energy;

	/// Hill forces, cached on a grid
	colvar_grid_gradient *hills_energy_gradients;

	/// \brief Project the selected hills onto grids
	void project_hills(hill_iter h_first, hill_iter h_last,
	colvar_grid_scalar ge, colvar_grid_gradient gf,
	bool print_progress = false);


	// Multiple Replicas variables and functions

	/// \brief Identifier for this replica
	std::string replica_id;

	/// \brief File containing the paths to the output files from this replica
	std::string replica_file_name;

	/// \brief Read the existing replicas on registry
	virtual void update_replicas_registry();

	/// \brief Read new data from replicas' files
	virtual void read_replica_files();

	/// \brief Write data to other replicas
	virtual int write_replica_state_file();

	/// \brief Additional, "mirror" metadynamics biases, to collect info
	/// from the other replicas
	///
	/// These are supposed to be synchronized by reading data from the
	/// other replicas, and not be modified by the "local" replica
	std::vector<colvarbias_meta *> replicas;

	/// \brief Frequency at which data the "mirror" biases are updated
	size_t replica_update_freq;

	/// List of replicas (and their output list files): contents are
	/// copied into replicas_registry for convenience
	std::string replicas_registry_file;
	/// List of replicas (and their output list files)
	std::string replicas_registry;
	/// List of files written by this replica
	std::string replica_list_file;

	/// Hills energy and gradients written specifically for other
	/// replica (in addition to its own restart file)
	std::string replica_state_file;
	/// Whether a mirror bias has read the latest version of its state file
	bool replica_state_file_in_sync;

	/// If there was a failure reading one of the files (because they
	/// are not complete), this counter is incremented
	size_t update_status;

	/// Explicit hills communicated between replicas
	///
	/// This file becomes empty after replica_state_file is rewritten
	std::string replica_hills_file;

	/// \brief Output stream corresponding to replica_hills_file
	std::ostream *replica_hills_os;

	/// Position within replica_hills_file (when reading it)
	int replica_hills_file_pos;

	};




	/// \brief A hill for the metadynamics bias
	class colvarbias_meta::hill {

	protected:

	/// Value of the hill function (ranges between 0 and 1)
	cvm::real hill_value;

	/// Scale factor, which could be modified at runtime (default: 1)
	cvm::real sW;

	/// Maximum height in energy of the hill
	cvm::real W;

	/// Center of the hill in the collective variable space
	std::vector<colvarvalue> centers;

	/// Widths of the hill in the collective variable space
	std::vector<cvm::real> widths;

	public:

	friend class colvarbias_meta;

	/// Time step at which this hill was added
	size_t it;

	/// Identity of the replica who added this hill (only in multiple replica simulations)
	std::string replica;

	/// \brief Runtime constructor: data are read directly from
	/// collective variables \param weight Weight of the hill \param
	/// cv Pointer to the array of collective variables involved \param
	/// replica (optional) Identity of the replica which creates the
	/// hill
	inline hill(cvm::real const &W_in,
	std::vector<colvar *> &cv,
	cvm::real const &hill_width,
	std::string const &replica_in = "")
	: sW(1.0),
	W(W_in),
	centers(cv.size()),
	widths(cv.size()),
	it(cvm::step_absolute()),
	replica(replica_in)
	{
	for (size_t i = 0; i < cv.size(); i++) {
	centers[i].type(cv[i]->value());
	centers[i] = cv[i]->value();
	widths[i] = cv[i]->width * hill_width;
	}
	if (cvm::debug())
	cvm::log("New hill, applied to "+cvm::to_str(cv.size())+
	" collective variables, with centers "+
	cvm::to_str(centers)+", widths "+
	cvm::to_str(widths)+" and weight "+
	cvm::to_str(W)+".\n");
	}

	/// \brief General constructor: all data are explicitly passed as
	/// arguments (used for instance when reading hills saved on a
	/// file) \param it Time step of creation of the hill \param
	/// weight Weight of the hill \param centers Center of the hill
	/// \param widths Width of the hill around centers \param replica
	/// (optional) Identity of the replica which creates the hill
	inline hill(size_t const &it_in,
	cvm::real const &W_in,
	std::vector<colvarvalue> const &centers_in,
	std::vector<cvm::real> const &widths_in,
	std::string const &replica_in = "")
	: sW(1.0),
	W(W_in),
	centers(centers_in),
	widths(widths_in),
	it(it_in),
	replica(replica_in)
	{}

	/// Copy constructor
	inline hill(colvarbias_meta::hill const &h)
	: sW(1.0),
	W(h.W),
	centers(h.centers),
	widths(h.widths),
	it(h.it),
	replica(h.replica)
	{}

	/// Destructor
	inline ~hill()
	{}

	/// Get the energy
	inline cvm::real energy()
	{
	return W * sW * hill_value;
	}

	/// Get the energy using another hill weight
	inline cvm::real energy(cvm::real const &new_weight)
	{
	return new_weight * sW * hill_value;
	}

	/// Get the current hill value
	inline cvm::real const &value()
	{
	return hill_value;
	}

	/// Set the hill value as specified
	inline void value(cvm::real const &new_value)
	{
	hill_value = new_value;
	}

	/// Get the weight
	inline cvm::real weight()
	{
	return W * sW;
	}

	/// Scale the weight with this factor (by default 1.0 is used)
	inline void scale(cvm::real const &new_scale_fac)
	{
	sW = new_scale_fac;
	}

	/// Get the center of the hill
	inline std::vector<colvarvalue> & center()
	{
	return centers;
	}

	/// Get the i-th component of the center
	inline colvarvalue & center(size_t const &i)
	{
	return centers[i];
	}

	/// Comparison operator
	inline friend bool operator < (hill const &h1, hill const &h2)
	{
	if (h1.it < h2.it) return true;
	else return false;
	}

	/// Comparison operator
	inline friend bool operator <= (hill const &h1, hill const &h2)
	{
	if (h1.it <= h2.it) return true;
	else return false;
	}

	/// Comparison operator
	inline friend bool operator > (hill const &h1, hill const &h2)
	{
	if (h1.it > h2.it) return true;
	else return false;
	}

	/// Comparison operator
	inline friend bool operator >= (hill const &h1, hill const &h2)
	{
	if (h1.it >= h2.it) return true;
	else return false;
	}

	/// Comparison operator
	inline friend bool operator == (hill const &h1, hill const &h2)
	{
	if ( (h1.it >= h2.it) && (h1.replica == h2.replica) ) return true;
	else return false;
	}

	/// Represent the hill ina string suitable for a trajectory file
	std::string output_traj();

	/// Write the hill to an output stream
	inline friend std::ostream & operator << (std::ostream &os,
	hill const &h);

	};


	#endif

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