#include <MpiHamiltonianExchange.hh>

Public Member Functions
	MpiHamiltonianExchange ()

	~MpiHamiltonianExchange ()

	MpiHamiltonianExchange (MpiHamiltonianExchange const &)

MpiHamiltonianExchange &	operator= (MpiHamiltonianExchange const &)

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

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

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

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

virtual void	parse_my_tag (utility::tag::TagCOP tag, basic::datacache::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. More...

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

core::Real	temperature_move (core::pose::Pose &pose, MetropolisHastingsMover &mover, core::Real score)
	Execute a temperature move if necessary. More...

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

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

void	next_exchange_schedule ()

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

	TemperatureController (TemperatureController const &other)
	Default constructor. More...

virtual bool	reinitialize_for_each_job () const
	Return false. This class does not need to be reinitialized for each job. More...

virtual bool	reinitialize_for_new_input () const
	Return false. This class does not need to be reinitialized for new input. More...

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

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

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

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...

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

Public Member Functions inherited from protocols::moves::Mover
	Mover ()

virtual	~Mover ()

virtual MoverSP	create ()

virtual void	apply (core::io::serialization::PipeMap &pmap)

virtual void	parse_state (SerializableState const &state)

virtual void	parse_def (utility::lua::LuaObject const &def, utility::lua::LuaObject const &score_fxns, utility::lua::LuaObject const &tasks, MoverCacheSP cache)

virtual void	save_state (SerializableState &state)

	Mover (std::string const &type_name)
	sets the type for a mover; name_ has been removed (2010/05/14) More...

	Mover (Mover const &other)

Mover &	operator= (Mover const &other)
	assignment operator More...

virtual core::Real	last_proposal_density_ratio ()

std::string const &	type () const

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...

void	set_current_tag (std::string const &new_tag)

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	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...

void	type (const std::string &type_in)

std::string	get_type () const

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...

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...

void	set_current_job (protocols::jobdist::BasicJobCOP job)

jobdist::BasicJobCOP	get_current_job () const

Static Public Member Functions
static void	register_options ()

Static Public Member Functions inherited from protocols::canonical_sampling::TemperatureController
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 ()
	Assigns user specified values to primitive members using command line options. More...

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

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

int	rank ()

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...

void	set_defaults ()
	Help the constructor initialize new objects. 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...

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...

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

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

void	set_current_temp (core::Size new_temp)
	Set the temperature to the given level. 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	clear ()
	Forget all temperature levels and return to an uninitialized state. More...

bool	time_for_temp_move ()
	Return true if a temperature move should be made on this iteration. 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...

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 TemperatureController	Parent

typedef utility::vector1 < core::Size >	GridCoord

typedef utility::vector1 < GridCoord >	Grid

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

Private Member Functions
void	setup_exchange_schedule ()

void	find_exchange_partner (int &partner, bool &is_master)

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

Private Attributes
int	rank_
	-------------— member variables -----------------------— More...

utility::vector1 < core::scoring::ScoreFunctionOP >	hamiltonians_
	the different score-funcitons More...

utility::vector0 < ExchangeSchedule >	exchange_schedules_

core::Size	current_exchange_schedule_

Grid	exchange_grid_

core::Size	exchange_grid_dimension_

bool	successfully_initialized_

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

Additional Inherited Members
Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagCOP	TagCOP

typedef core::pose::Pose	Pose

typedef core::pose::PoseCOP	PoseCOP

typedef protocols::filters::Filters_map	Filters_map

typedef std::list< std::string >	Strings

Member Typedef Documentation

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

private

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

private

typedef utility::vector1< core::Size > protocols::canonical_sampling::MpiHamiltonianExchange::GridCoord

private

typedef TemperatureController protocols::canonical_sampling::MpiHamiltonianExchange::Parent

private

Constructor & Destructor Documentation

protocols::canonical_sampling::MpiHamiltonianExchange::MpiHamiltonianExchange ( )

References set_defaults(), and utility_exit_with_message.

Referenced by clone(), and fresh_instance().

protocols::canonical_sampling::MpiHamiltonianExchange::~MpiHamiltonianExchange ( )

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

References utility_exit_with_message.

Member Function Documentation

virtual void protocols::canonical_sampling::MpiHamiltonianExchange::apply ( core::pose::Pose & )

inlinevirtual

No-op implemented only to satisfy the Mover interface.

Reimplemented from protocols::canonical_sampling::TemperatureController.

void protocols::canonical_sampling::MpiHamiltonianExchange::clear ( )

protected

return to uninitialized status

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

Referenced by init_from_file().

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

virtual

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.

References MpiHamiltonianExchange().

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

private

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

References key.

Referenced by setup_exchange_schedule().

void protocols::canonical_sampling::MpiHamiltonianExchange::finalize_simulation	(	core::pose::Pose &	pose,
		MetropolisHastingsMover const &	metropolis_hastings_mover
	)

virtual

callback executed after all Monte Carlo trials

Reimplemented from protocols::canonical_sampling::TemperatureController.

References protocols::canonical_sampling::TemperatureController::finalize_simulation().

void protocols::canonical_sampling::MpiHamiltonianExchange::find_exchange_partner	(	int &	partner,
		bool &	is_master
	)

private

References current_exchange_schedule_, protocols::canonical_sampling::TemperatureController::current_temp(), exchange_schedules_, protocols::canonical_sampling::TemperatureController::n_temp_levels(), rank(), and runtime_assert.

Referenced by temperature_move().

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

virtual

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.

References MpiHamiltonianExchange().

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

virtual

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

Implements protocols::moves::Mover.

bool protocols::canonical_sampling::MpiHamiltonianExchange::init_from_file ( std::string const & filename )

protectedvirtual

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

Reimplemented from protocols::canonical_sampling::TemperatureController.

References protocols::canonical_sampling::PatchOperation::apply(), clear(), core::scoring::ScoreFunctionFactory::create_score_function(), exchange_grid_, exchange_grid_dimension_, getline(), utility::io::izstream::good(), hamiltonians_, in, protocols::canonical_sampling::TemperatureController::n_temp_levels(), patch, runtime_assert, score, score_type, protocols::canonical_sampling::TemperatureController::set_temperatures(), setup_exchange_schedule(), successfully_initialized_, tag, protocols::canonical_sampling::tr, utility_exit_with_message, and wt.

void protocols::canonical_sampling::MpiHamiltonianExchange::init_from_options ( )

protectedvirtual

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

Reimplemented from protocols::canonical_sampling::TemperatureController.

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

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

virtual

callback executed before any Monte Carlo trials

Reimplemented from protocols::canonical_sampling::TemperatureController.

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

void protocols::canonical_sampling::MpiHamiltonianExchange::next_exchange_schedule ( )

References current_exchange_schedule_, and exchange_schedules_.

Referenced by temperature_move().

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

References current_exchange_schedule_, exchange_grid_, exchange_grid_dimension_, exchange_schedules_, hamiltonians_, protocols::canonical_sampling::TemperatureController::n_temp_levels(), protocols::moves::Mover::operator=(), rank_, runtime_assert, and successfully_initialized_.

void protocols::canonical_sampling::MpiHamiltonianExchange::parse_my_tag	(	utility::tag::TagCOP	tag,
		basic::datacache::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::canonical_sampling::TemperatureController.

References protocols::canonical_sampling::TemperatureController::parse_my_tag(), and successfully_initialized_.

int protocols::canonical_sampling::MpiHamiltonianExchange::rank ( )

inlineprotected

References rank_.

Referenced by find_exchange_partner(), and initialize_simulation().

void protocols::canonical_sampling::MpiHamiltonianExchange::register_options ( )

static

References protocols::evaluation::options_registered_, and protocols::moves::Mover::register_options().

void protocols::canonical_sampling::MpiHamiltonianExchange::set_defaults ( )

protected

handling of options including command-line

Referenced by MpiHamiltonianExchange().

void protocols::canonical_sampling::MpiHamiltonianExchange::setup_exchange_schedule ( )

private

References coord2key(), exchange_grid_, exchange_grid_dimension_, exchange_schedules_, key, and list.

Referenced by init_from_file().

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

virtual

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 exchange_grid_, exchange_grid_dimension_, exchange_schedules_, hamiltonians_, protocols::abinitio::abscript::I, level, protocols::canonical_sampling::TemperatureController::n_temp_levels(), repeat, and protocols::canonical_sampling::TemperatureController::temperature().

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

core::Real protocols::canonical_sampling::MpiHamiltonianExchange::temperature_move	(	core::pose::Pose &	pose,
		MetropolisHastingsMover &	mover,
		core::Real	score
	)