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Rosetta
2021.16
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Rosetta
2021.16
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Maintain a constant temperature. More...
#include <TemperatureController.hh>
Public Member Functions | |
| FixedTemperatureController (core::Real temp) | |
| Constructor with temperature parameter. More... | |
| protocols::moves::MoverOP | clone () const override |
| Return a copy of this mover. More... | |
| std::string | get_name () const override |
| Return the name of this class. More... | |
| core::Real | temperature_move (core::Real) override |
| Return the same constant temperature every time. More... | |
| core::Real | temperature () const override |
| Return the current temperature. More... | |
| core::Real | temperature (core::Size) const override |
| Set the current temperature to match given level. More... | |
 Public Member Functions inherited from protocols::canonical_sampling::TemperatureController | |
| TemperatureController () | |
| Default constructor. More... | |
| TemperatureController (TemperatureController const &) | |
| Copy constructor. More... | |
| TemperatureController & | operator= (TemperatureController const &)=default |
| This has substantially different behavior than the copy constructor. More... | |
| void | apply (core::pose::Pose &) override |
| No-op implemented only to satisfy the Mover interface. More... | |
| bool | reinitialize_for_each_job () const override |
| Return false. This class does not need to be reinitialized for each job. More... | |
| bool | reinitialize_for_new_input () const override |
| Return false. This class does not need to be reinitialized for new input. More... | |
| void | observe_after_metropolis (MetropolisHastingsMover const &metropolis_hastings_mover) override |
| Callback executed after the Metropolis criterion is evaluated. More... | |
| virtual core::Real | temperature_move (core::pose::Pose &pose) |
| Execute a temperature move which depends on the current pose. More... | |
| virtual core::Size | temperature_level () const |
| Return the current temperature level. More... | |
| virtual GridCoord | level_2_grid_coord (core::Size level) const |
| virtual core::Size | exchange_grid_dim () const |
| virtual core::Size | nlevels_per_dim (core::Size) const |
| virtual void | initialize_simulation (core::pose::Pose &pose, MetropolisHastingsMover const &metropolis_hastings_mover, core::Size level, core::Real temperature, core::Size cycle) |
| void | initialize_simulation (core::pose::Pose &, MetropolisHastingsMover const &, core::Size) override |
| Callback executed before any Monte Carlo trials are attempted. More... | |
| virtual core::Size | n_temp_levels () const |
| Return the number of temperature levels used by this controller. More... | |
| protocols::moves::MonteCarloCOP | monte_carlo () const |
| Return const access to the MonteCarlo object being controlled. More... | |
| virtual bool | finished_simulation (core::Size trials, core::Size ntrials) |
| Return true if the simulation has been completed. More... | |
| virtual void | set_monte_carlo (protocols::moves::MonteCarloOP monte_carlo) |
| Set the MonteCarlo object to be controlled. More... | |
| Public Member Functions inherited from protocols::canonical_sampling::ThermodynamicObserver | |
| ThermodynamicObserver () | |
| Default constructor. More... | |
| ~ThermodynamicObserver () override | |
| Destructor. More... | |
| void | apply (core::pose::Pose &) override |
| Callback executed after each move is made. More... | |
| virtual void | finalize_simulation (core::pose::Pose &, MetropolisHastingsMover const &) |
| Callback executed after all Monte Carlo trials are completed. More... | |
| virtual bool | restart_simulation (core::pose::Pose &, MetropolisHastingsMover &, core::Size &, core::Size &, core::Real &) |
| Attempt to restart the last simulation that was recorded by this observer. More... | |
| virtual bool | requires_pose () |
| Return false if this observer does not require a valid pose. TrialCounterObserver is an example of such an observer. More... | |
| Public Member Functions inherited from protocols::moves::Mover | |
| Mover () | |
| virtual MoverOP | create () |
| MoverCOP | get_self_ptr () const |
| MoverOP | get_self_ptr () |
| MoverCAP | get_self_weak_ptr () const |
| MoverAP | get_self_weak_ptr () |
| Mover (std::string const &type_name) | |
| sets the type for a mover; name_ has been removed (2010/05/14) More... | |
| virtual void | test_move (Pose &pose) |
| : Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More... | |
| virtual MoverOP | fresh_instance () const |
| Generates a new Mover object freshly created with the default ctor. More... | |
| MoverStatus | get_last_move_status () const |
| end parser interface, start Job Distributor interface///////////// More... | |
| void | reset_status () |
| resets status to SUCCESS, meant to be used before an apply(). The job distributor (august 08 vintage) uses this to ensure non-accumulation of status across apply()s. More... | |
| virtual core::pose::PoseOP | get_additional_output () |
| Mechanism by which a mover may return multiple output poses from a single input pose. More... | |
| void | set_type (std::string const &setting) |
| Set the 'type' string. More... | |
| std::string | get_type () const |
| void | type (const std::string &type_in) |
| Set the 'type' string. More... | |
| std::string const & | type () const |
| Get the set 'type' string. More... | |
| virtual void | set_input_pose (PoseCOP pose) |
| setter for poses contained for rms More... | |
| virtual void | set_native_pose (PoseCOP pose) |
| setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More... | |
| PoseCOP | get_input_pose () const |
| PoseCOP | get_native_pose () const |
| virtual void | parse_my_tag (TagCOP tag, basic::datacache::DataMap &data) |
| Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More... | |
| void | set_current_job (protocols::jobdist::BasicJobCOP job) |
| jobdist::BasicJobCOP | get_current_job () const |
| virtual void | set_current_tag (std::string const &new_tag) |
| std::string | get_current_tag () const |
| A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More... | |
| virtual void | show (std::ostream &output=std::cout) const |
| Outputs details about the Mover, including current settings. More... | |
| virtual core::Real | last_proposal_density_ratio () |
| virtual void | clear_info () |
| Strings container can be used to return miscellaneous info (as std::string) from a mover, such as notes about the results of apply(). The job distributor (Apr 09 vintage) will check this function to see if your protocol wants to add string info to the Job that ran this mover. One way this can be useful is that later, a JobOutputter may include/append this info to an output file. More... | |
| virtual Strings & | info () |
| non-const accessor More... | |
| virtual Strings const & | info () const |
| const accessor More... | |
| virtual void | provide_citation_info (basic::citation_manager::CitationCollectionList &) const |
| Provide citations to the passed CitationCollectionList Subclasses should add the info for themselves and any other classes they use. More... | |
Private Attributes | |
| core::Real | temperature_ |
Additional Inherited Members | |
| Public Types inherited from protocols::canonical_sampling::TemperatureController | |
| typedef utility::vector1 < core::Size > | GridCoord |
| Public Types inherited from protocols::moves::Mover | |
| typedef utility::tag::TagCOP | TagCOP |
| typedef core::pose::Pose | Pose |
| typedef core::pose::PoseCOP | PoseCOP |
| typedef std::list< std::string > | Strings |
| Static Public Member Functions inherited from protocols::moves::Mover | |
| static std::string | name () |
| static void | register_options () |
| Overload this static method if you access options within the mover. More... | |
| Protected Member Functions inherited from protocols::canonical_sampling::TemperatureController | |
| protocols::moves::MonteCarloOP | monte_carlo () |
| Return non-const access to the MonteCarlo object being controlled. More... | |
| Protected Member Functions inherited from protocols::moves::Mover | |
| void | set_last_move_status (MoverStatus status) |
| nonvirtual setter for MoverStatus last_status_. Protected means that only the mover itself will be able to change its own status. The job distributor (august 08 vintage) is aware of status set with this function and will do what the MoverStatus says. More... | |
Maintain a constant temperature.
This is the default temperature controller used by MetropolisHastingsMover.
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inline |
Constructor with temperature parameter.
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inlineoverridevirtual |
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inlineoverridevirtual |
Return the name of this class.
Reimplemented from protocols::canonical_sampling::TemperatureController.
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inlineoverridevirtual |
Return the current temperature.
Implements protocols::canonical_sampling::TemperatureController.
References temperature_.
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inlineoverridevirtual |
Set the current temperature to match given level.
Implements protocols::canonical_sampling::TemperatureController.
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inlineoverridevirtual |
Return the same constant temperature every time.
Implements protocols::canonical_sampling::TemperatureController.
References temperature_.
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private |
Referenced by clone(), temperature(), and temperature_move().
1.8.7