| version 1.16 | version 1.17 |
|---|
| |
| // -*- 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 COLVARPROXY_H | #ifndef COLVARPROXY_H |
| #define COLVARPROXY_H | #define COLVARPROXY_H |
| | |
| |
| /// Pointer to the main object | /// Pointer to the main object |
| colvarmodule *colvars; | colvarmodule *colvars; |
| | |
| /// Default constructor | /// Constructor |
| inline colvarproxy() : b_smp_active(true), script(NULL) {} | colvarproxy() |
| | { |
| | colvars = NULL; |
| | b_simulation_running = true; |
| | b_smp_active = true; |
| | script = NULL; |
| | } |
| | |
| /// Default destructor | /// Destructor |
| virtual ~colvarproxy() {} | virtual ~colvarproxy() |
| | {} |
| | |
| /// (Re)initialize required member data after construction | /// (Re)initialize required member data after construction |
| virtual int setup() | virtual int setup() |
| |
| | |
| protected: | protected: |
| | |
| | /// Whether a simulation is running (and try to prevent irrecovarable errors) |
| | bool b_simulation_running; |
| | |
| | public: |
| | |
| | /// Whether a simulation is running (and try to prevent irrecovarable errors) |
| | virtual bool simulation_running() const |
| | { |
| | return b_simulation_running; |
| | } |
| | |
| | protected: |
| | |
| /// \brief Currently opened output files: by default, these are ofstream objects. | /// \brief Currently opened output files: by default, these are ofstream objects. |
| /// Allows redefinition to implement different output mechanisms | /// Allows redefinition to implement different output mechanisms |
| std::list<std::ostream *> output_files; | std::list<std::ostream *> output_files; |
| |
| /// Are total forces being used? | /// Are total forces being used? |
| virtual bool total_forces_enabled() const | virtual bool total_forces_enabled() const |
| { | { |
| cvm::error("Error: total forces are currently not implemented.\n", | |
| COLVARS_NOT_IMPLEMENTED); | |
| return false; | return false; |
| } | } |
| | |