Rosetta 3.4
Public Member Functions | Static Public Member Functions | Protected Member Functions
protocols::canonical_sampling::TemperingBase Class Reference

#include <TemperingBase.hh>

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List of all members.

Public Member Functions

 TemperingBase ()
 TemperingBase (TemperingBase const &)
virtual void apply (core::pose::Pose &)
virtual std::string get_name () const
 Each derived class must specify its name. The class name.
virtual void parse_my_tag (utility::tag::TagPtr const tag, protocols::moves::DataMap &data, protocols::filters::Filters_map const &filters, protocols::moves::Movers_map const &movers, core::pose::Pose const &pose)
 Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.
virtual void initialize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover, core::Size cycle)
 callback executed before any Monte Carlo trials
virtual void initialize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover, core::Size level, core::Real temperature, core::Size cycle)
virtual void finalize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover)
 callback executed after all Monte Carlo trials
core::Real temperature () const
 return current_temperature (in monte-carlo object)
core::Real temperature (core::Size level) const
 return temperature of a certain level
core::Size temperature_level () const
core::Size n_temp_levels () const
 callback executed after all Monte Carlo trials

Static Public Member Functions

static void register_options ()
 overload this static method if you access options within the mover. these options will end up in -help of your application if users of this mover call register_options. do this recursively! if you use movers within your mover, call their register_options in your register_options() method.

Protected Member Functions

void set_defaults ()
 handling of options including command-line
virtual void init_from_options ()
 Assigns user specified values to primitive members using command line options.
virtual bool initialize_from_file (std::string const &filename)
 initialize temperatures and weights from file, return false if IO error occurrs
virtual void write_to_file (std::string const &file_in, std::string const &output_name, utility::vector1< core::Real > const &wcounts)
bool check_temp_consistency ()
bool time_for_temp_move ()
core::Size current_temp ()
void clear ()
void set_temperatures (utility::vector1< core::Real > const &)
void set_current_temp (core::Size new_temp)
bool stats_line_output () const
bool stats_silent_output () const
std::string const & stats_file () const
void generate_temp_range (core::Real temp_low, core::Real temp_high, core::Size n_levels, InterpolationType interpolation=linear)

Constructor & Destructor Documentation

protocols::canonical_sampling::TemperingBase::TemperingBase ( )

References set_defaults().

protocols::canonical_sampling::TemperingBase::TemperingBase ( TemperingBase const &  other)

Member Function Documentation

virtual void protocols::canonical_sampling::TemperingBase::apply ( core::pose::Pose ) [inline, virtual]
bool protocols::canonical_sampling::TemperingBase::check_temp_consistency ( ) [protected]
void protocols::canonical_sampling::TemperingBase::clear ( ) [protected]
core::Size protocols::canonical_sampling::TemperingBase::current_temp ( ) [inline, protected]
void protocols::canonical_sampling::TemperingBase::finalize_simulation ( core::pose::Pose pose,
protocols::canonical_sampling::MetropolisHastingsMover const &  metropolis_hastings_mover 
) [virtual]
void protocols::canonical_sampling::TemperingBase::generate_temp_range ( core::Real  temp_low,
core::Real  temp_high,
core::Size  n_levels,
InterpolationType  interpolation = linear 
) [protected]
std::string protocols::canonical_sampling::TemperingBase::get_name ( ) const [virtual]
void protocols::canonical_sampling::TemperingBase::init_from_options ( ) [protected, virtual]
bool protocols::canonical_sampling::TemperingBase::initialize_from_file ( std::string const &  filename) [protected, virtual]

initialize temperatures and weights from file, return false if IO error occurrs

Reimplemented in protocols::canonical_sampling::HamiltonianExchange, and protocols::canonical_sampling::SimulatedTempering.

References clear(), and protocols::canonical_sampling::tr().

Referenced by init_from_options(), and parse_my_tag().

void protocols::canonical_sampling::TemperingBase::initialize_simulation ( core::pose::Pose pose,
protocols::canonical_sampling::MetropolisHastingsMover const &  metropolis_hastings_mover,
core::Size  cycle 
) [virtual]
void protocols::canonical_sampling::TemperingBase::initialize_simulation ( core::pose::Pose pose,
protocols::canonical_sampling::MetropolisHastingsMover const &  metropolis_hastings_mover,
core::Size  level,
core::Real  temperature,
core::Size  cycle 
) [virtual]
Size protocols::canonical_sampling::TemperingBase::n_temp_levels ( ) const [virtual]
void protocols::canonical_sampling::TemperingBase::parse_my_tag ( utility::tag::TagPtr const  tag,
protocols::moves::DataMap data,
protocols::filters::Filters_map const &  filters,
protocols::moves::Movers_map const &  movers,
core::pose::Pose const &  pose 
) [virtual]

Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.

Some movers need not be parsed, so we shouldn't stop executions. This, however, calls attention to the lack of this method, which could be due to something as silly as a wrong parameters definition.

Reimplemented from protocols::moves::Mover.

Reimplemented in protocols::canonical_sampling::HamiltonianExchange, protocols::canonical_sampling::ParallelTempering, and protocols::canonical_sampling::SimulatedTempering.

References generate_temp_range(), initialize_from_file(), protocols::canonical_sampling::interpolation_type_string_to_enum(), and protocols::canonical_sampling::tr().

Referenced by protocols::canonical_sampling::SimulatedTempering::parse_my_tag(), protocols::canonical_sampling::ParallelTempering::parse_my_tag(), and protocols::canonical_sampling::HamiltonianExchange::parse_my_tag().

void protocols::canonical_sampling::TemperingBase::register_options ( ) [static]

overload this static method if you access options within the mover. these options will end up in -help of your application if users of this mover call register_options. do this recursively! if you use movers within your mover, call their register_options in your register_options() method.

Reimplemented from protocols::moves::Mover.

Reimplemented in protocols::canonical_sampling::HamiltonianExchange, protocols::canonical_sampling::ParallelTempering, and protocols::canonical_sampling::SimulatedTempering.

References protocols::evaluation::options_registered_.

Referenced by protocols::canonical_sampling::ParallelTempering::register_options(), and protocols::canonical_sampling::HamiltonianExchange::register_options().

void protocols::canonical_sampling::TemperingBase::set_current_temp ( core::Size  new_temp) [protected]
void protocols::canonical_sampling::TemperingBase::set_defaults ( ) [protected]
void protocols::canonical_sampling::TemperingBase::set_temperatures ( utility::vector1< core::Real > const &  temps) [protected]
std::string const& protocols::canonical_sampling::TemperingBase::stats_file ( ) const [inline, protected]
bool protocols::canonical_sampling::TemperingBase::stats_line_output ( ) const [inline, protected]
bool protocols::canonical_sampling::TemperingBase::stats_silent_output ( ) const [inline, protected]
core::Real protocols::canonical_sampling::TemperingBase::temperature ( ) const [virtual]
core::Real protocols::canonical_sampling::TemperingBase::temperature ( core::Size  level) const [virtual]

return temperature of a certain level

Implements protocols::canonical_sampling::TemperatureController.

core::Size protocols::canonical_sampling::TemperingBase::temperature_level ( ) const [inline, virtual]
bool protocols::canonical_sampling::TemperingBase::time_for_temp_move ( ) [inline, protected]
void protocols::canonical_sampling::TemperingBase::write_to_file ( std::string const &  file_in,
std::string const &  output_name,
utility::vector1< core::Real > const &  wcounts 
) [protected, virtual]

The documentation for this class was generated from the following files:
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