Record a trajectory to the PDB file format. More...

#include <PDBTrajectoryRecorder.hh>

Public Member Functions
	PDBTrajectoryRecorder ()
	Default constructor. More...

	~PDBTrajectoryRecorder ()
	Destructor. More...

	PDBTrajectoryRecorder (PDBTrajectoryRecorder const &)
	Copy constructor. More...

virtual 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 std::string	get_name () const
	Return the name of this mover. 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)
	Configure this mover from a RosettaScripts tag. More...

virtual void	reset (protocols::moves::MonteCarlo const &mc, protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover=0)
	Callback executed whenever the simulation is initialized or reset. More...

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

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

	~TrajectoryRecorder ()
	Destructor. More...

	TrajectoryRecorder (TrajectoryRecorder const &)
	Copy constructor. More...

std::string const &	file_name () const
	Return the file name for the trajectory. More...

void	file_name (std::string const &file_name)
	Set the file name for the trajectory. More...

core::Size	model_count () const
	Return the number of models that have been saved so far. More...

core::Size	step_count () const
	Return the number of iterations that have occurred so far. More...

core::Size	stride () const
	Return how often models should be written to the trajectory. More...

void	stride (core::Size stride)
	Set how often models should be written to the trajectory. More...

core::Size	cache_limit ()
	Return the number of poses that can be cached. More...

void	cache_limit (core::Size limit)
	Specify the maximum number of poses that can be cached. More...

bool	cumulate_jobs () const
	Return true if poses from different jobs will be written to the same trajectory file. More...

bool	cumulate_replicas () const
	Return true if poses from different replicas will be written to the same trajectory file. More...

void	update_after_boltzmann (core::pose::Pose const &pose, protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover=0)
	Callback executed after each move is made. More...

void	update_after_boltzmann (protocols::moves::MonteCarlo const &mc)
	Callback executed after each move is made. More...

virtual void	apply (core::pose::Pose &pose)
	Callback executed after each move is made. More...

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 are attempted. More...

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

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

virtual	~ThermodynamicObserver ()
	Destructor. 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	~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

void	set_type (std::string const &setting)

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...

virtual bool	reinitialize_for_each_job () const
	Inform the Job Distributor (August '08 vintage) whether this object needs to be freshly regenerated on each use. More...

virtual bool	reinitialize_for_new_input () const
	Inform the Job Distributor (August '08 vintage) whether this object needs to be regenerated when the input pose is about to change, (for example, if the Mover has special code on the first apply() that is only valid for that one input pose). More...

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

jobdist::BasicJobCOP	get_current_job () const

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

Private Types
typedef TrajectoryRecorder	Parent

Private Member Functions
PDBTrajectoryRecorder &	operator= (PDBTrajectoryRecorder const &)
	Assignment not allowed. More...

void	write_model (core::pose::Pose const &pose, protocols::canonical_sampling::MetropolisHastingsMoverCAP metropolis_hastings_mover=0)
	Append the given model to the PDB trajectory being written. More...

Private Attributes
utility::io::ozstream	trajectory_stream_

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

Static Public Member Functions inherited from protocols::canonical_sampling::TrajectoryRecorder
static void	register_options ()
	Associate relevant options with the TemperedDocking class. 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 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...

Detailed Description

Record a trajectory to the PDB file format.

Member Typedef Documentation

typedef TrajectoryRecorder protocols::canonical_sampling::PDBTrajectoryRecorder::Parent

private

Constructor & Destructor Documentation

protocols::canonical_sampling::PDBTrajectoryRecorder::PDBTrajectoryRecorder ( )

Default constructor.

References protocols::canonical_sampling::TrajectoryRecorder::file_name().

Referenced by fresh_instance().

protocols::canonical_sampling::PDBTrajectoryRecorder::~PDBTrajectoryRecorder ( )

Destructor.

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

Copy constructor.

References canonical_sampling.

Member Function Documentation

protocols::moves::MoverOP protocols::canonical_sampling::PDBTrajectoryRecorder::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.

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

virtual

Callback executed after all Monte Carlo trials are completed.

Reimplemented from protocols::canonical_sampling::ThermodynamicObserver.

References utility::io::ozstream::close(), protocols::canonical_sampling::ThermodynamicObserver::finalize_simulation(), and trajectory_stream_.

protocols::moves::MoverOP protocols::canonical_sampling::PDBTrajectoryRecorder::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 PDBTrajectoryRecorder().

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

virtual

Return the name of this mover.

Reimplemented from protocols::canonical_sampling::TrajectoryRecorder.

PDBTrajectoryRecorder & protocols::canonical_sampling::PDBTrajectoryRecorder::operator= ( PDBTrajectoryRecorder const & )

private

Assignment not allowed.

References runtime_assert.

void protocols::canonical_sampling::PDBTrajectoryRecorder::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

Configure this mover from a RosettaScripts tag.

Reimplemented from protocols::canonical_sampling::TrajectoryRecorder.

References protocols::canonical_sampling::TrajectoryRecorder::parse_my_tag().

void protocols::canonical_sampling::PDBTrajectoryRecorder::reset	(	protocols::moves::MonteCarlo const &	mc,
		protocols::canonical_sampling::MetropolisHastingsMoverCAP	metropolis_hastings_mover = `0`
	)

virtual

Callback executed whenever the simulation is initialized or reset.

Reimplemented from protocols::canonical_sampling::TrajectoryRecorder.

References protocols::moves::MonteCarlo::last_accepted_pose(), protocols::canonical_sampling::TrajectoryRecorder::reset(), and write_model().

void protocols::canonical_sampling::PDBTrajectoryRecorder::write_model	(	core::pose::Pose const &	pose,
		protocols::canonical_sampling::MetropolisHastingsMoverCAP	metropolis_hastings_mover = `0`
	)