| version 1.15 | version 1.16 |
|---|
| |
| // -*- c++ -*- | // -*- 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 | #ifndef COLVARBIAS_META_H |
| #define COLVARBIAS_META_H | #define COLVARBIAS_META_H |
| | |
| |
| | |
| colvarbias_meta(char const *key); | colvarbias_meta(char const *key); |
| virtual int init(std::string const &conf); | 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 ~colvarbias_meta(); |
| | |
| virtual int update(); | virtual int update(); |
| virtual std::istream & read_restart(std::istream &is); | virtual int update_grid_params(); |
| virtual std::ostream & write_restart(std::ostream &os); | 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 setup_output(); |
| | virtual int write_output_files(); |
| virtual void write_pmf(); | virtual void write_pmf(); |
| | virtual int write_state_to_replicas(); |
| | |
| class hill; | class hill; |
| typedef std::list<hill>::iterator hill_iter; | typedef std::list<hill>::iterator hill_iter; |
| |
| /// Read a hill from a file | /// Read a hill from a file |
| std::istream & read_hill(std::istream &is); | std::istream & read_hill(std::istream &is); |
| | |
| /// \brief step present in a state file | |
| /// | |
| /// When using grids and reading state files containing them | |
| /// (multiple replicas), this is used to check whether a hill is | |
| /// newer or older than the grids | |
| size_t state_file_step; | |
| | |
| /// \brief Add a new hill; if a .hills trajectory is written, | /// \brief Add a new hill; if a .hills trajectory is written, |
| /// write it there; if there is more than one replica, communicate | /// write it there; if there is more than one replica, communicate |
| /// it to the others | /// it to the others |
| |
| virtual void read_replica_files(); | virtual void read_replica_files(); |
| | |
| /// \brief Write data to other replicas | /// \brief Write data to other replicas |
| virtual void write_replica_state_file(); | virtual int write_replica_state_file(); |
| | |
| /// \brief Additional, "mirror" metadynamics biases, to collect info | /// \brief Additional, "mirror" metadynamics biases, to collect info |
| /// from the other replicas | /// from the other replicas |