forked from lijiext/lammps
103 lines
2.9 KiB
C++
103 lines
2.9 KiB
C++
/// -*- c++ -*-
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#ifndef COLVARBIAS_H
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#define COLVARBIAS_H
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#include "colvar.h"
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#include "colvarparse.h"
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/// \brief Collective variable bias, base class
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class colvarbias : public colvarparse {
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public:
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/// Name of this bias
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std::string name;
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/// Add a new collective variable to this bias
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void add_colvar(std::string const &cv_name);
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/// Retrieve colvar values and calculate their biasing forces
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/// Return bias energy
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virtual cvm::real update();
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// TODO: move update_bias here (share with metadynamics)
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/// Load new configuration - force constant and/or centers only
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virtual void change_configuration(std::string const &conf);
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/// Calculate change in energy from using alternate configuration
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virtual cvm::real energy_difference(std::string const &conf);
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/// Give the total number of bins for a given bias.
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virtual int bin_num();
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/// Calculate the bin index for a given bias.
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virtual int current_bin();
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//// Give the count at a given bin index.
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virtual int bin_count(int bin_index);
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//// Share information between replicas, whatever it may be.
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virtual int replica_share();
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/// Perform analysis tasks
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virtual void analyze() {}
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/// Send forces to the collective variables
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void communicate_forces();
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/// \brief Constructor
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colvarbias(std::string const &conf, char const *key);
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/// Default constructor
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colvarbias();
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/// Destructor
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virtual ~colvarbias();
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/// Read the bias configuration from a restart file
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virtual std::istream & read_restart(std::istream &is) = 0;
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/// Write the bias configuration to a restart file
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virtual std::ostream & write_restart(std::ostream &os) = 0;
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/// Write a label to the trajectory file (comment line)
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virtual std::ostream & write_traj_label(std::ostream &os);
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/// (Re)initialize the output files (does not write them yet)
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virtual int setup_output() { return COLVARS_OK; }
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/// Output quantities such as the bias energy to the trajectory file
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virtual std::ostream & write_traj(std::ostream &os);
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/// Write output files (if defined, e.g. in analysis mode)
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virtual int write_output_files()
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{
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return COLVARS_OK;
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}
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inline cvm::real get_energy() {
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return bias_energy;
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}
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protected:
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/// \brief Pointers to collective variables to which the bias is
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/// applied; current values and metric functions will be obtained
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/// through each colvar object
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std::vector<colvar *> colvars;
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/// \brief Current forces from this bias to the colvars
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std::vector<colvarvalue> colvar_forces;
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/// \brief Current energy of this bias (colvar_forces should be obtained by deriving this)
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cvm::real bias_energy;
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/// Whether to write the current bias energy from this bias to the trajectory file
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bool b_output_energy;
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/// \brief Whether this bias has already accumulated information
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/// (when relevant)
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bool has_data;
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};
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#endif
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