#include <HamiltonianExchange.hh>

Inheritance diagram for protocols::canonical_sampling::HamiltonianExchange:

Public Member Functions
	HamiltonianExchange ()

	~HamiltonianExchange () override

	HamiltonianExchange (HamiltonianExchange const &)

HamiltonianExchange &	operator= (HamiltonianExchange const &)

void	apply (core::pose::Pose &) override
	Main Method. More...

protocols::moves::MoverOP	clone () const override
	Return a clone of the Mover object. More...

protocols::moves::MoverOP	fresh_instance () const override
	Generates a new Mover object freshly created with the default ctor. More...

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
	Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...

core::Real	temperature_move (core::Real score) override
	not possible for HamExchange – exit with ERROR if called More...

core::Real	temperature_move (core::pose::Pose &pose) override
	execute the temperatur move ( called by observer_after_metropolis ) returns the current temperatur in kT. More...

void	initialize_simulation (core::pose::Pose &pose, MetropolisHastingsMover const &metropolis_hastings_mover, core::Size cycle) override
	callback executed before any Monte Carlo trials More...

void	initialize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover, core::Size level, core::Real temperature, core::Size cycle) override

void	show (std::ostream &) const override
	Outputs details about the Mover, including current settings. More...

void	next_exchange_schedule ()

void	set_monte_carlo (protocols::moves::MonteCarloOP monte_carlo) override
	Set the MonteCarlo object to be controlled. More...

GridCoord	level_2_grid_coord (core::Size level) const override

core::Size	exchange_grid_dim () const override

core::Size	nlevels_per_dim (core::Size) const override

std::string	get_name () const override
	Each derived class must specify its name. The class name. More...

Public Member Functions inherited from protocols::canonical_sampling::AsyncMPITemperingBase
	AsyncMPITemperingBase ()

	AsyncMPITemperingBase (AsyncMPITemperingBase const &)

AsyncMPITemperingBase &	operator= (AsyncMPITemperingBase const &)

	~AsyncMPITemperingBase () override

void	finalize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover) override
	callback executed after all Monte Carlo trials More...

bool	finished_simulation (core::Size trials, core::Size ntrials) override
	Return true if the simulation has been completed. More...

Public Member Functions inherited from protocols::canonical_sampling::TemperingBase
	TemperingBase ()
	Default constructor. More...

void	apply (core::pose::Pose &) override
	No-op implemented only to satisfy the Mover interface. More...

std::string	get_name () const override
	Return the name of this class. More...

void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::DataMap &data) override
	Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...

void	initialize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover, core::Size cycle) override
	Callback executed before any Monte Carlo trials are attempted. More...

void	initialize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover, core::Size level, core::Real temperature, core::Size cycle) override

void	observe_after_metropolis (protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover) override
	Callback executed after the Metropolis criterion is evaluated. More...

void	finalize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover) override
	Callback executed after all Monte Carlo trials are completed. More...

core::Real	temperature () const override
	Return the temperature of the underlying MonteCarlo object. More...

core::Real	temperature (core::Size level) const override
	Return the temperature of the given level. More...

core::Size	temperature_level () const override
	Return the current temperature level. More...

core::Size	n_temp_levels () const override
	Return the number of temperature levels used by this controller. 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...

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...

protocols::moves::MonteCarloCOP	monte_carlo () const
	Return const access to the MonteCarlo object being 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 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...

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

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 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...

Static Public Member Functions
static void	register_options ()

static std::string	mover_name ()

static void	provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)

Static Public Member Functions inherited from protocols::canonical_sampling::TemperingBase
static void	attributes_for_tempering_base (utility::tag::AttributeList &, utility::tag::XMLSchemaDefinition &)

static void	register_options ()
	Register the options used by this mover with the global options system. More...

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
void	set_defaults ()
	handling of options including command-line More...

void	init_from_options () override
	Assigns user specified values to primitive members using command line options. More...

void	clear ()
	return to uninitialized status More...

bool	initialize_from_file (std::string const &filename) override
	initialize temperatures and weights from file, return false if IO error occurrs More...

virtual bool	initialize_exchange_schedule_from_file (std::string const &filename)
	initialize exchange schedule from file, return false if IO error occurrs More...

core::Size	next_exchange_level () const override

Protected Member Functions inherited from protocols::canonical_sampling::AsyncMPITemperingBase
bool	time_for_temp_move () override
	Return true if a temperature move should be made on this iteration. More...

int	rank ()

void	find_exchange_partner (int &partner, bool &is_master)

Protected Member Functions inherited from protocols::canonical_sampling::TemperingBase
void	set_defaults ()
	Help the constructor initialize the object. More...

virtual void	write_to_file (std::string const &file_in, std::string const &output_name, utility::vector1< core::Real > const &wcounts)
	Save temperatures and weights to a file. More...

bool	check_temp_consistency ()
	Assert that the current temperature of the MonteCarlo object agrees with the current temperature level of this object. More...

void	reset_temp_counter ()

core::Size	current_temp () const
	Return the current temperature level. Identical to temperature_level() as far as I can tell. More...

void	clear ()
	Forget all temperature levels and return to an uninitialized state. More...

void	set_temperatures (utility::vector1< core::Real > const &)
	Explicitly set the temperature levels. More...

virtual void	set_current_temp (core::Size new_temp)
	Set the temperature to the given level. More...

bool	stats_line_output () const
	Return true if a statistics summary should be written. More...

bool	stats_silent_output () const
	Return true if a statistics summary should be inserted into a silent file. More...

std::string const &	stats_file () const
	Return the name of the silent file into which statistics should be recorded. More...

void	generate_temp_range (core::Real temp_low, core::Real temp_high, core::Size n_levels, InterpolationType interpolation=linear)
	Explicitly set the temperature levels by interpolating the given parameters. More...

MultiTemperatureTrialCounter &	trial_counter ()

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...

Private Types
typedef AsyncMPITemperingBase	Parent

typedef utility::vector1 < GridCoord >	Grid

typedef utility::vector1 < std::pair< int, int > >	ExchangeSchedule

Private Member Functions
void	setup_exchange_schedule ()

core::Size	coord2key (GridCoord const &coord, GridCoord const &max_coord, core::Size exclude_dim=0)
	small helper function; compute unique key out of (z1, z2, ... , zN) excluding zD More...

Private Attributes
utility::vector1 < core::scoring::ScoreFunctionOP >	hamiltonians_
	----------—— member variables --------------------—— More...

utility::vector0 < ExchangeSchedule >	exchange_schedules_

core::Size	current_exchange_schedule_

Grid	exchange_grid_

core::Size	exchange_grid_dimension_

bool	successfully_initialized_

GridCoord	max_coord_

std::string	exchange_schedule_file_

BiasEnergyOP	bias_energy_

Static Private Attributes
static bool	options_registered_
	---------------— register cmdline options ------------------------— More...

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

Protected Attributes inherited from protocols::canonical_sampling::TemperingBase
utility::vector1< core::Real >	temperatures_
	Temperature levels. More...

core::Size	temperature_stride_
	Frequency for attempting temperature moves (e.g. once every `io_stride_` steps). More...

core::Size	io_stride_
	Frequency with which statistics should be written (e.g. once every `io_stride_` steps). More...

bool	trust_current_temp_
	If false, look for current temperature in monte_carlo_ before each move. Set to true by default. More...

bool	stats_line_output_
	If true, a statistics summary will be written. More...

bool	stats_silent_output_
	If true, the statistics summary will be inserted in a silent file. More...

std::string	stats_file_
	Name of the silent file used for writing statistics. More...

bool	instance_initialized_
	If false, init_from_options() will be called before the simulation starts. More...

core::Size	current_temp_
	Current temperature level. Not the current temperature! More...

core::Size	temp_trial_count_
	Number of times time_for_temp_move() has been called. This method is meant to be called every time temperature_move() is called. More...

MultiTemperatureTrialCounter	trial_counter_

Member Typedef Documentation

typedef utility::vector1<std::pair<int, int> > protocols::canonical_sampling::HamiltonianExchange::ExchangeSchedule

private

typedef utility::vector1< GridCoord > protocols::canonical_sampling::HamiltonianExchange::Grid

private

typedef AsyncMPITemperingBase protocols::canonical_sampling::HamiltonianExchange::Parent

private

Constructor & Destructor Documentation

protocols::canonical_sampling::HamiltonianExchange::HamiltonianExchange ( )

References set_defaults().

protocols::canonical_sampling::HamiltonianExchange::~HamiltonianExchange ( )

overridedefault

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

References hamiltonians_, and protocols::canonical_sampling::TemperingBase::n_temp_levels().

Member Function Documentation

void protocols::canonical_sampling::HamiltonianExchange::apply ( core::pose::Pose & )

inlineoverridevirtual

Main Method.

Reimplemented from protocols::canonical_sampling::AsyncMPITemperingBase.

void protocols::canonical_sampling::HamiltonianExchange::clear ( )

protected

return to uninitialized status

References protocols::canonical_sampling::TemperingBase::clear(), exchange_grid_, exchange_schedules_, hamiltonians_, and max_coord_.

Referenced by initialize_from_file().

protocols::moves::MoverOP protocols::canonical_sampling::HamiltonianExchange::clone ( ) const

overridevirtual

Return a clone of the Mover object.

clone is meant to return an OP'ed deep copy of this object. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function.

Reimplemented from protocols::moves::Mover.

Size protocols::canonical_sampling::HamiltonianExchange::coord2key	(	GridCoord const &	coord,
		GridCoord const &	max_coord,
		core::Size	exclude_dim = `0`
	)

private

small helper function; compute unique key out of (z1, z2, ... , zN) excluding zD

Referenced by setup_exchange_schedule().

core::Size protocols::canonical_sampling::HamiltonianExchange::exchange_grid_dim ( ) const

inlineoverridevirtual

Reimplemented from protocols::canonical_sampling::TemperatureController.

References exchange_grid_dimension_.

protocols::moves::MoverOP protocols::canonical_sampling::HamiltonianExchange::fresh_instance ( ) const

overridevirtual

Generates a new Mover object freshly created with the default ctor.

fresh_instance is meant to return a new object of this class, created with the default constructor. This really should be a pure virtual in the base class, but adding pure virtuals to Mover would massively disrupt the code. This default implementation crashes at runtime instead of compiletime if you try to call it. If this code is causing you problems, your Mover needs to override this function. This is used by the August 08 job distributor.

Reimplemented from protocols::moves::Mover.

std::string protocols::canonical_sampling::HamiltonianExchange::get_name ( ) const

overridevirtual

Each derived class must specify its name. The class name.

Implements protocols::moves::Mover.

References mover_name().

void protocols::canonical_sampling::HamiltonianExchange::init_from_options ( )

overrideprotectedvirtual

Assigns user specified values to primitive members using command line options.

Reimplemented from protocols::canonical_sampling::TemperingBase.

References protocols::canonical_sampling::TemperingBase::init_from_options().

bool protocols::canonical_sampling::HamiltonianExchange::initialize_exchange_schedule_from_file ( std::string const & filename )

protectedvirtual

initialize exchange schedule from file, return false if IO error occurrs

brief: when an exchange schedule is given in a file, initialize from the file, instead of generate it by setup_exchange_schedule() each exchange pairs are specified with their temp_level, all pairs in one phase make one line in the input file

References exchange_schedules_, core::conformation::membrane::in, and protocols::canonical_sampling::tr().

Referenced by setup_exchange_schedule().

bool protocols::canonical_sampling::HamiltonianExchange::initialize_from_file ( std::string const & filename )

overrideprotectedvirtual

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

Reimplemented from protocols::canonical_sampling::TemperingBase.

References protocols::canonical_sampling::PatchOperation::apply(), clear(), core::scoring::ScoreFunctionFactory::create_score_function(), exchange_grid_, exchange_grid_dimension_, hamiltonians_, core::conformation::membrane::in, protocols::canonical_sampling::TemperingBase::n_temp_levels(), protocols::hybridization::score, protocols::canonical_sampling::TemperingBase::set_temperatures(), setup_exchange_schedule(), successfully_initialized_, and protocols::canonical_sampling::tr().

void protocols::canonical_sampling::HamiltonianExchange::initialize_simulation	(	core::pose::Pose &	pose,
		MetropolisHastingsMover const &	metropolis_hastings_mover,
		core::Size	cycle
	)

overridevirtual

callback executed before any Monte Carlo trials

Reimplemented from protocols::canonical_sampling::AsyncMPITemperingBase.

References current_exchange_schedule_, hamiltonians_, protocols::canonical_sampling::AsyncMPITemperingBase::initialize_simulation(), protocols::canonical_sampling::TemperatureController::monte_carlo(), next_exchange_schedule(), protocols::canonical_sampling::AsyncMPITemperingBase::rank(), protocols::canonical_sampling::TemperingBase::set_current_temp(), show(), and protocols::canonical_sampling::tr().

void protocols::canonical_sampling::HamiltonianExchange::initialize_simulation	(	core::pose::Pose &	pose,
		protocols::canonical_sampling::MetropolisHastingsMover const &	metropolis_hastings_mover,
		core::Size	level,
		core::Real	temperature,
		core::Size	cycle
	)

overridevirtual

Reimplemented from protocols::canonical_sampling::AsyncMPITemperingBase.

References current_exchange_schedule_, hamiltonians_, protocols::canonical_sampling::AsyncMPITemperingBase::initialize_simulation(), protocols::canonical_sampling::TemperatureController::monte_carlo(), next_exchange_schedule(), show(), and protocols::canonical_sampling::tr().

GridCoord protocols::canonical_sampling::HamiltonianExchange::level_2_grid_coord ( core::Size level ) const

inlineoverridevirtual

Reimplemented from protocols::canonical_sampling::TemperatureController.

References exchange_grid_.

std::string protocols::canonical_sampling::HamiltonianExchange::mover_name ( )

static

Referenced by get_name(), protocols::canonical_sampling::HamiltonianExchangeCreator::keyname(), and provide_xml_schema().

Size protocols::canonical_sampling::HamiltonianExchange::next_exchange_level ( ) const

overrideprotectedvirtual

Implements protocols::canonical_sampling::AsyncMPITemperingBase.

References current_exchange_schedule_, protocols::canonical_sampling::TemperingBase::current_temp(), and exchange_schedules_.

Referenced by next_exchange_schedule().

void protocols::canonical_sampling::HamiltonianExchange::next_exchange_schedule ( )

References current_exchange_schedule_, exchange_schedules_, and next_exchange_level().

Referenced by initialize_simulation().

Size protocols::canonical_sampling::HamiltonianExchange::nlevels_per_dim ( core::Size dim ) const

overridevirtual

Reimplemented from protocols::canonical_sampling::TemperatureController.

References exchange_grid_dimension_, and max_coord_.

HamiltonianExchange & protocols::canonical_sampling::HamiltonianExchange::operator= ( HamiltonianExchange const & other )

References bias_energy_, current_exchange_schedule_, exchange_grid_, exchange_grid_dimension_, exchange_schedules_, hamiltonians_, max_coord_, protocols::canonical_sampling::TemperingBase::n_temp_levels(), protocols::canonical_sampling::AsyncMPITemperingBase::operator=(), and successfully_initialized_.

void protocols::canonical_sampling::HamiltonianExchange::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::DataMap &	data
	)

overridevirtual

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 force people to reimplement this method. However, we should be chatty about the fact that someone is using a RosettaScripts interface to a mover which didn't define parse_my_tag()

Reimplemented from protocols::moves::Mover.

References exchange_schedule_file_, protocols::canonical_sampling::TemperingBase::parse_my_tag(), and successfully_initialized_.

void protocols::canonical_sampling::HamiltonianExchange::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References protocols::canonical_sampling::TemperingBase::attributes_for_tempering_base(), mover_name(), and protocols::moves::xsd_type_definition_w_attributes().

Referenced by protocols::canonical_sampling::HamiltonianExchangeCreator::provide_xml_schema().

void protocols::canonical_sampling::HamiltonianExchange::register_options ( )

static

References options_registered_, and protocols::canonical_sampling::TemperingBase::register_options().

void protocols::canonical_sampling::HamiltonianExchange::set_defaults ( )

protected

handling of options including command-line

Referenced by HamiltonianExchange().

void protocols::canonical_sampling::HamiltonianExchange::set_monte_carlo ( protocols::moves::MonteCarloOP monte_carlo )

overridevirtual

Set the MonteCarlo object to be controlled.

Reimplemented from protocols::canonical_sampling::TemperatureController.

References bias_energy_, protocols::canonical_sampling::TemperatureController::monte_carlo(), and protocols::canonical_sampling::TemperatureController::set_monte_carlo().

void protocols::canonical_sampling::HamiltonianExchange::setup_exchange_schedule ( )

private

References coord2key(), exchange_grid_, exchange_grid_dimension_, exchange_schedule_file_, exchange_schedules_, initialize_exchange_schedule_from_file(), and max_coord_.

Referenced by initialize_from_file().

void protocols::canonical_sampling::HamiltonianExchange::show ( std::ostream & output ) const

overridevirtual

Outputs details about the Mover, including current settings.

Ideally, a child Mover should call Mover.show() and add additional information particular to that Mover.

Reimplemented from protocols::moves::Mover.

References protocols::comparative_modeling::features::A, exchange_grid_, exchange_grid_dimension_, exchange_schedules_, core::chemical::element::F, hamiltonians_, core::chemical::element::I, protocols::canonical_sampling::TemperingBase::n_temp_levels(), protocols::canonical_sampling::TemperingBase::temperature(), and protocols::canonical_sampling::tr().

Referenced by initialize_simulation(), and protocols::canonical_sampling::operator<<().

core::Real protocols::canonical_sampling::HamiltonianExchange::temperature_move ( core::Real score )

overridevirtual

not possible for HamExchange – exit with ERROR if called

Implements protocols::canonical_sampling::TemperatureController.

core::Real protocols::canonical_sampling::HamiltonianExchange::temperature_move ( core::pose::Pose & pose )

overridevirtual

execute the temperatur move ( called by observer_after_metropolis ) returns the current temperatur in kT.

Reimplemented from protocols::canonical_sampling::TemperatureController.

Member Data Documentation

BiasEnergyOP protocols::canonical_sampling::HamiltonianExchange::bias_energy_

private

Referenced by operator=(), and set_monte_carlo().

core::Size protocols::canonical_sampling::HamiltonianExchange::current_exchange_schedule_

private

Referenced by initialize_simulation(), next_exchange_level(), next_exchange_schedule(), and operator=().

Grid protocols::canonical_sampling::HamiltonianExchange::exchange_grid_

private

Referenced by clear(), initialize_from_file(), level_2_grid_coord(), operator=(), setup_exchange_schedule(), and show().

core::Size protocols::canonical_sampling::HamiltonianExchange::exchange_grid_dimension_

private

Referenced by exchange_grid_dim(), initialize_from_file(), nlevels_per_dim(), operator=(), setup_exchange_schedule(), and show().

std::string protocols::canonical_sampling::HamiltonianExchange::exchange_schedule_file_

private

Referenced by parse_my_tag(), and setup_exchange_schedule().

utility::vector0< ExchangeSchedule > protocols::canonical_sampling::HamiltonianExchange::exchange_schedules_

private

Referenced by clear(), initialize_exchange_schedule_from_file(), next_exchange_level(), next_exchange_schedule(), operator=(), setup_exchange_schedule(), and show().

utility::vector1< core::scoring::ScoreFunctionOP > protocols::canonical_sampling::HamiltonianExchange::hamiltonians_

private

----------—— member variables --------------------——

the different score-funcitons

Referenced by clear(), HamiltonianExchange(), initialize_from_file(), initialize_simulation(), operator=(), and show().

GridCoord protocols::canonical_sampling::HamiltonianExchange::max_coord_

private

Referenced by clear(), nlevels_per_dim(), operator=(), and setup_exchange_schedule().

bool protocols::canonical_sampling::HamiltonianExchange::options_registered_

staticprivate

---------------— register cmdline options ------------------------—

Referenced by register_options().

bool protocols::canonical_sampling::HamiltonianExchange::successfully_initialized_

private

Referenced by initialize_from_file(), operator=(), and parse_my_tag().

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

src/protocols/canonical_sampling/HamiltonianExchange.hh
src/protocols/canonical_sampling/HamiltonianExchange.cc

Public Member Functions

Static Public Member Functions

Protected Member Functions

Private Types

Private Member Functions

Private Attributes

Static Private Attributes

Additional Inherited Members

Member Typedef Documentation

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation