class for non-discrete side chain sampling using Dunbrack rotamer probabilities/distributions More...

#include <SidechainMCMover.hh>

Inheritance diagram for protocols::simple_moves::sidechain_moves::SidechainMCMover:

[legend]

Public Member Functions
	SidechainMCMover ()
	default constructor More...

	SidechainMCMover (core::pack::dunbrack::RotamerLibrary const &rotamer_library)
	constructor with user provided rotamer library More...

	~SidechainMCMover () override

void	show_counters (std::ostream &out)

void	setup (core::scoring::ScoreFunctionCOP sfxn)

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

void	apply (core::pose::Pose &pose) override
	apply a sidechain move to a Pose object More...

void	set_ntrials (core::Size ntrial)

core::Size	ntrials ()

void	set_temperature (core::Real temp)

core::Real	temperature ()

void	set_inherit_scorefxn_temperature (bool inherit_scorefxn_temperature)

bool	inherit_scorefxn_temperature () const

void	set_scorefunction (core::scoring::ScoreFunction const &sfxn)

core::scoring::ScoreFunctionCOP	scorefunction ()

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...

core::Real	last_proposal_density_ratio () override
	Return the proposal density ratio for last apply method. More...

bool	is_multi_trial () override
	Return true if the move performs multiple trials on each apply. More...

core::Real	last_inner_score_delta_over_temperature () override
	If this is a multi-trial move, return the change in internal score/temperature caused by the last call to apply(). More...

protocols::canonical_sampling::MetropolisHastingsMoverAP	metropolis_hastings_mover () override
	If this is a multi-trial move, return the MetropolisHastingsMover being used internally. More...

void	set_metropolis_hastings_mover (protocols::canonical_sampling::MetropolisHastingsMoverAP metropolis_hastings_mover) override
	If this is a multi-trial move, set the MetropolisHastingsMover to be used internally. More...

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

Public Member Functions inherited from protocols::simple_moves::sidechain_moves::SidechainMover
	SidechainMover ()
	default constructor More...

	SidechainMover (core::pack::dunbrack::RotamerLibrary const &rotamer_library)
	constructor with user provided rotamer library More...

	SidechainMover (SidechainMover const &mover)

	~SidechainMover () override

protocols::moves::MoverOP	clone () const override
	Return a clone of the Mover object. 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	init_task (core::pose::Pose const &pose)
	initialize the packer task if necessary 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...

core::conformation::ResidueOP	make_move (core::conformation::ResidueOP res, core::pose::Pose const &pose)

bool	task_initialized ()

void	apply (core::pose::Pose &pose) override
	apply a sidechain move to a Pose object More...

core::Real	proposal_density (core::conformation::Residue const &proposed_residue, core::Size const proposed_resnum, core::chemical::ResidueType const &initial_residue_type, utility::vector1< core::Real > const &initial_chi_angles) const

void	test_move (core::pose::Pose &) override
	test the backrub move More...

void	idealize_sidechains (core::pose::Pose &pose)
	idealize sidechains that might be altered More...

core::pack::dunbrack::RotamerLibrary const &	rotamer_library () const
	get the rotamer library More...

core::pack::task::TaskFactoryCOP	task_factory () const
	get the task factory More...

void	set_task_factory (core::pack::task::TaskFactoryCOP task_factory)
	set the task factory More...

core::pack::task::PackerTaskCOP	task () const
	get the packer task More...

void	set_task (core::pack::task::PackerTaskCOP task)
	set the task More...

core::Real	prob_uniform () const
	get the probability of uniformly sampling chi angles More...

void	set_prob_uniform (core::Real prob_uniform)
	set the probability of uniformly sampling chi angles More...

bool	preserve_detailed_balance () const override
	get whether detailed balance is preserved (i.e. proposal density ratio calculated) More...

void	set_preserve_detailed_balance (bool preserve_detailed_balance) override
	set whether detailed balance is preserved (i.e. proposal density ratio calculated) More...

bool	change_chi_without_replacing_residue () const
	perform direct chi manipulations rather than using replace_residue to effect rotamer changes; useful if things are kinematically dependent on a sidechain. More...

void	set_change_chi_without_replacing_residue (bool const change_chi_without_replacing_residue)
	perform direct chi manipulations rather than using replace_residue to effect rotamer changes; useful if things are kinematically dependent on a sidechain. More...

utility::vector1< core::id::TorsionID_Range >	torsion_id_ranges (core::pose::Pose &pose) override
	get the TorsionIDs perturbed by the mover during moves, along with their ranges More...

utility::vector1< core::id::DOF_ID_Range >	dof_id_ranges (core::pose::Pose &pose) override
	get the DOF_IDs perturbed by the mover during moves, along with their ranges More...

core::Real	prob_withinrot () const
	get the probability of sampling within the same rotamer More...

void	set_prob_withinrot (core::Real prob_withinrot)
	set the probability of sampling within the same rotamer More...

core::Real	prob_random_pert_current () const

void	set_prob_random_pert_current (core::Real prob_pert)

utility::vector1< core::Size > const &	packed_residues () const
	get the residues that can be changed by this mover More...

utility::vector1< bool > const &	residue_packed () const
	get a vector indicating whether each residue can be packed More...

core::Size	next_resnum () const
	get the next residue to be changed, 0 means a random will be chosen More...

void	next_resnum (core::Size resnum)
	set the next residue to be changed, 0 means a random will be chosen More...

core::Size	last_nchi () const
	get the number of chi angles sampled in the last move More...

bool	last_mutation () const
	get whether the last move mutated the residue More...

bool	last_uniform () const
	get whether the last move used uniform chi sampling More...

bool	last_withinrot () const
	get whether the last move sampled within the same rotamer More...

core::Real	last_proposal_density_ratio () override
	get the ratio of proposal densities for the last move More...

void	update_type ()
	update string describing the move type More...

void	set_sampling_temperature (core::Real temp)
	set temperature for bias sampling at dunbrack distribution More...

core::Real	sampling_temperature ()

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::ThermodynamicMover
	ThermodynamicMover ()
	Default constructor. More...

	~ThermodynamicMover () override
	Default destructor. More...

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

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

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

Static Public Member Functions inherited from protocols::simple_moves::sidechain_moves::SidechainMover
static std::string	mover_name ()

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

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...

Private Member Functions
bool	pass_metropolis (core::Real delta_energy, core::Real last_proposal_density_ratio)

void	perturb_chi (numeric::random::RandomGenerator Rand, core::Real max_deviation, utility::vector1< core::Real > &current_chi, utility::vector1< core::Real > &new_chi)

Private Attributes
utility::vector1< core::conformation::ResidueOP >	current_

utility::vector1< core::conformation::ResidueOP >	previous_

utility::vector1< core::conformation::ResidueOP >	best_

core::Real	temperature_

core::Size	ntrials_

core::Real	best_energy_

core::Real	current_energy_

core::scoring::ScoreFunctionOP	sfxn_

bool	inherit_scorefxn_temperature_

core::pack::interaction_graph::SimpleInteractionGraphOP	ig_

core::Real	accepts_

core::Real	current_ntrial_

core::Real	score_pre_apply_

core::Real	score_post_apply_

protocols::canonical_sampling::MetropolisHastingsMoverAP	metropolis_hastings_mover_

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 std::list< std::string >	Strings

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...

Protected Attributes inherited from protocols::simple_moves::sidechain_moves::SidechainMover
core::Real	temperature0_

core::Real	sampling_temperature_

Detailed Description

class for non-discrete side chain sampling using Dunbrack rotamer probabilities/distributions

Constructor & Destructor Documentation

◆ SidechainMCMover() [1/2]

protocols::simple_moves::sidechain_moves::SidechainMCMover::SidechainMCMover ( )

default constructor

◆ SidechainMCMover() [2/2]

protocols::simple_moves::sidechain_moves::SidechainMCMover::SidechainMCMover ( core::pack::dunbrack::RotamerLibrary const & rotamer_library )

constructor with user provided rotamer library

◆ ~SidechainMCMover()

protocols::simple_moves::sidechain_moves::SidechainMCMover::~SidechainMCMover ( )

overridedefault

Member Function Documentation

◆ apply()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::apply ( core::pose::Pose & pose )

overridevirtual

apply a sidechain move to a Pose object

Implements protocols::moves::Mover.

References best_, best_energy_, current_, core::pose::Pose::dump_pdb(), ig_, inherit_scorefxn_temperature_, protocols::simple_moves::sidechain_moves::SidechainMover::init_task(), protocols::simple_moves::sidechain_moves::SidechainMover::last_proposal_density_ratio(), protocols::simple_moves::sidechain_moves::SidechainMover::make_move(), metropolis_hastings_mover(), metropolis_hastings_mover_, core::conformation::Residue::name1(), ntrials_, protocols::simple_moves::sidechain_moves::SidechainMover::packed_residues(), pass_metropolis(), previous_, core::pose::Pose::replace_residue(), core::pose::Pose::residue(), core::scoring::rg, score_post_apply_, score_pre_apply_, set_temperature(), sfxn_, core::pose::Pose::size(), temperature_, protocols::simple_moves::sidechain_moves::TR(), and protocols::moves::Mover::type().

Referenced by protocols::mpi_refinement::WorkUnit_bbGauss::run().

◆ clone()

protocols::moves::MoverOP protocols::simple_moves::sidechain_moves::SidechainMCMover::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.

Referenced by parse_my_tag().

◆ fresh_instance()

protocols::moves::MoverOP protocols::simple_moves::sidechain_moves::SidechainMCMover::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.

◆ get_name()

std::string protocols::simple_moves::sidechain_moves::SidechainMCMover::get_name ( ) const

overridevirtual

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

Implements protocols::moves::Mover.

References mover_name().

◆ inherit_scorefxn_temperature()

bool protocols::simple_moves::sidechain_moves::SidechainMCMover::inherit_scorefxn_temperature ( ) const

inline

References inherit_scorefxn_temperature_.

Referenced by parse_my_tag(), and set_inherit_scorefxn_temperature().

◆ initialize_simulation()

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

overridevirtual

Callback executed before any Monte Carlo trials are attempted.

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

References inherit_scorefxn_temperature_, protocols::simple_moves::sidechain_moves::SidechainMover::initialize_simulation(), metropolis_hastings_mover(), metropolis_hastings_mover_, set_scorefunction(), and set_temperature().

◆ is_multi_trial()

bool protocols::simple_moves::sidechain_moves::SidechainMCMover::is_multi_trial ( )

inlineoverridevirtual

Return true if the move performs multiple trials on each apply.

See also: last_inner_score_delta_over_temperature(); metropolis_hastings_mover(); set_metropolis_hastings_mover()

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

◆ last_inner_score_delta_over_temperature()

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::last_inner_score_delta_over_temperature ( )

inlineoverridevirtual

If this is a multi-trial move, return the change in internal score/temperature caused by the last call to apply().

See also: is_multi_trial()

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

References score_post_apply_, score_pre_apply_, and temperature_.

◆ last_proposal_density_ratio()

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::last_proposal_density_ratio ( )

inlineoverridevirtual

Return the proposal density ratio for last apply method.

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

Referenced by pass_metropolis().

◆ metropolis_hastings_mover()

protocols::canonical_sampling::MetropolisHastingsMoverAP protocols::simple_moves::sidechain_moves::SidechainMCMover::metropolis_hastings_mover ( )

inlineoverridevirtual

If this is a multi-trial move, return the MetropolisHastingsMover being used internally.

See also: is_multi_trial()

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

References metropolis_hastings_mover_.

Referenced by apply(), initialize_simulation(), and set_metropolis_hastings_mover().

◆ mover_name()

std::string protocols::simple_moves::sidechain_moves::SidechainMCMover::mover_name ( )

static

Referenced by get_name(), protocols::simple_moves::sidechain_moves::SidechainMCMoverCreator::keyname(), and provide_xml_schema().

◆ ntrials()

core::Size protocols::simple_moves::sidechain_moves::SidechainMCMover::ntrials ( )

inline

References ntrials_.

◆ parse_my_tag()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::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.

◆ pass_metropolis()

bool protocols::simple_moves::sidechain_moves::SidechainMCMover::pass_metropolis	(	core::Real	delta_energy,
		core::Real	last_proposal_density_ratio
	)

private

References accepts_, current_ntrial_, last_proposal_density_ratio(), protocols::mean_field::max(), protocols::mean_field::min(), protocols::simple_moves::bb_sampler::probability, core::scoring::rg, temperature_, and protocols::simple_moves::sidechain_moves::TR().

Referenced by apply().

◆ perturb_chi()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::perturb_chi	(	numeric::random::RandomGenerator	Rand,
		core::Real	max_deviation,
		utility::vector1< core::Real > &	current_chi,
		utility::vector1< core::Real > &	new_chi
	)

private

◆ provide_xml_schema()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::provide_xml_schema ( utility::tag::XMLSchemaDefinition & xsd )

static

References core::pack::task::attributes_for_parse_task_operations(), mover_name(), and protocols::moves::xsd_type_definition_w_attributes().

Referenced by protocols::simple_moves::sidechain_moves::SidechainMCMoverCreator::provide_xml_schema().

◆ scorefunction()

core::scoring::ScoreFunctionCOP protocols::simple_moves::sidechain_moves::SidechainMCMover::scorefunction ( )

inline

References sfxn_.

◆ set_inherit_scorefxn_temperature()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::set_inherit_scorefxn_temperature ( bool inherit_scorefxn_temperature )

inline

References inherit_scorefxn_temperature(), and inherit_scorefxn_temperature_.

Referenced by parse_my_tag().

◆ set_metropolis_hastings_mover()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::set_metropolis_hastings_mover ( protocols::canonical_sampling::MetropolisHastingsMoverAP metropolis_hastings_mover )

inlineoverridevirtual

If this is a multi-trial move, set the MetropolisHastingsMover to be used internally.

See also: is_multi_trial()

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

References metropolis_hastings_mover(), and metropolis_hastings_mover_.

◆ set_ntrials()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::set_ntrials ( core::Size ntrial )

inline

References ntrials_.

Referenced by protocols::mpi_refinement::WorkUnit_bbGauss::run().

◆ set_scorefunction()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::set_scorefunction ( core::scoring::ScoreFunction const & sfxn )

inline

References core::scoring::ScoreFunction::clone(), and sfxn_.

Referenced by initialize_simulation(), protocols::mpi_refinement::WorkUnit_bbGauss::run(), and setup().

◆ set_temperature()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::set_temperature ( core::Real temp )

inline

References temperature_.

Referenced by apply(), initialize_simulation(), and protocols::mpi_refinement::WorkUnit_bbGauss::run().

◆ setup()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::setup ( core::scoring::ScoreFunctionCOP sfxn )

References ig_, and set_scorefunction().

Referenced by parse_my_tag(), and protocols::mpi_refinement::WorkUnit_bbGauss::run().

◆ show_counters()

void protocols::simple_moves::sidechain_moves::SidechainMCMover::show_counters ( std::ostream & out )

References accepts_, current_ntrial_, and core::conformation::membrane::out.

◆ temperature()

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::temperature ( )

inline

References temperature_.

Member Data Documentation

◆ accepts_

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::accepts_

private

Referenced by pass_metropolis(), and show_counters().

◆ best_

utility::vector1< core::conformation::ResidueOP > protocols::simple_moves::sidechain_moves::SidechainMCMover::best_

private

Referenced by apply().

◆ best_energy_

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::best_energy_

private

Referenced by apply().

◆ current_

utility::vector1< core::conformation::ResidueOP > protocols::simple_moves::sidechain_moves::SidechainMCMover::current_

private

Referenced by apply().

◆ current_energy_

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::current_energy_

private

◆ current_ntrial_

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::current_ntrial_

private

Referenced by pass_metropolis(), and show_counters().

◆ ig_

core::pack::interaction_graph::SimpleInteractionGraphOP protocols::simple_moves::sidechain_moves::SidechainMCMover::ig_

private

Referenced by apply(), and setup().

◆ inherit_scorefxn_temperature_

bool protocols::simple_moves::sidechain_moves::SidechainMCMover::inherit_scorefxn_temperature_

private

Referenced by apply(), inherit_scorefxn_temperature(), initialize_simulation(), and set_inherit_scorefxn_temperature().

◆ metropolis_hastings_mover_

protocols::canonical_sampling::MetropolisHastingsMoverAP protocols::simple_moves::sidechain_moves::SidechainMCMover::metropolis_hastings_mover_

private

Referenced by apply(), initialize_simulation(), metropolis_hastings_mover(), and set_metropolis_hastings_mover().

◆ ntrials_

core::Size protocols::simple_moves::sidechain_moves::SidechainMCMover::ntrials_

private

Referenced by apply(), ntrials(), parse_my_tag(), and set_ntrials().

◆ previous_

utility::vector1< core::conformation::ResidueOP > protocols::simple_moves::sidechain_moves::SidechainMCMover::previous_

private

Referenced by apply().

◆ score_post_apply_

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::score_post_apply_

private

Referenced by apply(), and last_inner_score_delta_over_temperature().

◆ score_pre_apply_

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::score_pre_apply_

private

Referenced by apply(), and last_inner_score_delta_over_temperature().

◆ sfxn_

core::scoring::ScoreFunctionOP protocols::simple_moves::sidechain_moves::SidechainMCMover::sfxn_

private

Referenced by apply(), scorefunction(), and set_scorefunction().

◆ temperature_

core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::temperature_

private

Referenced by apply(), last_inner_score_delta_over_temperature(), parse_my_tag(), pass_metropolis(), set_temperature(), and temperature().

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

src/protocols/simple_moves/sidechain_moves/SidechainMCMover.hh
src/protocols/simple_moves/sidechain_moves/SidechainMCMover.cc

Public Member Functions

Static Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ SidechainMCMover() [1/2]

◆ SidechainMCMover() [2/2]

◆ ~SidechainMCMover()

Member Function Documentation

◆ apply()

◆ clone()

◆ fresh_instance()

◆ get_name()

◆ inherit_scorefxn_temperature()

◆ initialize_simulation()

◆ is_multi_trial()

◆ last_inner_score_delta_over_temperature()

◆ last_proposal_density_ratio()

◆ metropolis_hastings_mover()

◆ mover_name()

◆ ntrials()

◆ parse_my_tag()

◆ pass_metropolis()

◆ perturb_chi()

◆ provide_xml_schema()

◆ scorefunction()

◆ set_inherit_scorefxn_temperature()

◆ set_metropolis_hastings_mover()

◆ set_ntrials()

◆ set_scorefunction()

◆ set_temperature()

◆ setup()

◆ show_counters()

◆ temperature()

Member Data Documentation

◆ accepts_

◆ best_

◆ best_energy_

◆ current_

◆ current_energy_

◆ current_ntrial_

◆ ig_

◆ inherit_scorefxn_temperature_

◆ metropolis_hastings_mover_

◆ ntrials_

◆ previous_

◆ score_post_apply_

◆ score_pre_apply_

◆ sfxn_

◆ temperature_