| version 1.29 | version 1.30 |
|---|
| |
| /// Indexes of the items to calculate for each colvar | /// Indexes of the items to calculate for each colvar |
| std::vector<int> colvars_smp_items; | std::vector<int> colvars_smp_items; |
| | |
| | /// Array of named atom groups |
| | std::vector<atom_group *> named_atom_groups; |
| public: | public: |
| | /// Register a named atom group into named_atom_groups |
| | inline void register_named_atom_group(atom_group * ag) { |
| | named_atom_groups.push_back(ag); |
| | } |
| | |
| /// Array of collective variables | /// Array of collective variables |
| std::vector<colvar *> *variables(); | std::vector<colvar *> *variables(); |
| |
| /// Look up a colvar by name; returns NULL if not found | /// Look up a colvar by name; returns NULL if not found |
| static colvar * colvar_by_name(std::string const &name); | static colvar * colvar_by_name(std::string const &name); |
| | |
| | /// Look up a named atom group by name; returns NULL if not found |
| | static atom_group * atom_group_by_name(std::string const &name); |
| | |
| /// Load new configuration for the given bias - | /// Load new configuration for the given bias - |
| /// currently works for harmonic (force constant and/or centers) | /// currently works for harmonic (force constant and/or centers) |
| int change_configuration(std::string const &bias_name, std::string const &conf); | int change_configuration(std::string const &bias_name, std::string const &conf); |
| |
| static void log(std::string const &message); | static void log(std::string const &message); |
| | |
| /// Print a message to the main log and exit with error code | /// Print a message to the main log and exit with error code |
| static void fatal_error(std::string const &message); | static int fatal_error(std::string const &message); |
| | |
| /// Print a message to the main log and set global error code | /// Print a message to the main log and set global error code |
| static void error(std::string const &message, int code = COLVARS_ERROR); | static int error(std::string const &message, int code = COLVARS_ERROR); |
| | |
| /// Print a message to the main log and exit normally | /// Print a message to the main log and exit normally |
| static void exit(std::string const &message); | static void exit(std::string const &message); |