version 1.16 | version 1.17 |
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// -*- c++ -*- | // -*- c++ -*- |
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| // 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 |
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/// Pointer to the main object | /// Pointer to the main object |
colvarmodule *colvars; | colvarmodule *colvars; |
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/// 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() |
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protected: | protected: |
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| /// 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; |
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/// 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; |
} | } |
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