Rosetta 3.4
Public Member Functions
protocols::simple_moves::sidechain_moves::SidechainMCMover Class Reference

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

#include <SidechainMCMover.hh>

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List of all members.

Public Member Functions

 SidechainMCMover ()
 default constructor
 SidechainMCMover (core::pack::dunbrack::RotamerLibrary const &rotamer_library)
 constructor with user provided rotamer library
 ~SidechainMCMover ()
void show_counters (std::ostream &out)
void setup (core::scoring::ScoreFunctionCOP sfxn)
protocols::moves::MoverOP clone () const
 clone has to be overridden only if clone invocation is expected.
protocols::moves::MoverOP fresh_instance () const
 this is like clone(), except it generates a new mover object freshly created with the default ctor. This function _should_ be pure virtual but that would disrupt the code base; MAKE SURE YOU DEFINE IT if you want to have your mover be a protocol handed to the job distributor (august 08 vintage).
void parse_my_tag (utility::tag::TagPtr const tag, protocols::moves::DataMap &, protocols::filters::Filters_map const &, protocols::moves::Movers_map const &, core::pose::Pose const &)
 Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing.
void apply (core::pose::Pose &pose)
 apply a sidechain move to a Pose object
virtual std::string get_name () const
 Each derived class must specify its name. The class name.
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)
 Set score function.
core::scoring::ScoreFunctionscorefunction ()
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 core::Real last_proposal_density_ratio ()
 get the ratio of proposal densities for the last move
virtual bool is_multi_trial ()
 determine whether the move performs multiple trials on a single apply
virtual core::Real last_inner_score_temperature_delta ()
 get change in internal score/temperature for last apply method of multiple trial movers
virtual
protocols::canonical_sampling::MetropolisHastingsMoverAP 
metropolis_hastings_mover ()
 get the MetropolisHastingsMover for multiple trial movers
virtual void set_metropolis_hastings_mover (protocols::canonical_sampling::MetropolisHastingsMoverAP metropolis_hastings_mover)
 set the MetropolisHastingsMover for multiple trial movers

Detailed Description

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


Constructor & Destructor Documentation

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

default constructor

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

constructor with user provided rotamer library

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

Member Function Documentation

void protocols::simple_moves::sidechain_moves::SidechainMCMover::apply ( core::pose::Pose pose) [virtual]
protocols::moves::MoverOP protocols::simple_moves::sidechain_moves::SidechainMCMover::clone ( ) const [virtual]

clone has to be overridden only if clone invocation is expected.

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::simple_moves::sidechain_moves::SidechainMover.

protocols::moves::MoverOP protocols::simple_moves::sidechain_moves::SidechainMCMover::fresh_instance ( ) const [virtual]

this is like clone(), except it generates a new mover object freshly created with the default ctor. This function _should_ be pure virtual but that would disrupt the code base; MAKE SURE YOU DEFINE IT if you want to have your mover be a protocol handed to the job distributor (august 08 vintage).

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::simple_moves::sidechain_moves::SidechainMCMover::get_name ( ) const [virtual]

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

Reimplemented from protocols::simple_moves::sidechain_moves::SidechainMover.

bool protocols::simple_moves::sidechain_moves::SidechainMCMover::inherit_scorefxn_temperature ( ) const [inline]
void protocols::simple_moves::sidechain_moves::SidechainMCMover::initialize_simulation ( core::pose::Pose pose,
protocols::canonical_sampling::MetropolisHastingsMover const &  metropolis_hastings_mover,
core::Size  cycle 
) [virtual]

callback executed before any Monte Carlo trials

Reimplemented from protocols::simple_moves::sidechain_moves::SidechainMover.

References set_scorefunction(), and set_temperature().

virtual bool protocols::simple_moves::sidechain_moves::SidechainMCMover::is_multi_trial ( ) [inline, virtual]

determine whether the move performs multiple trials on a single apply

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

virtual core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::last_inner_score_temperature_delta ( ) [inline, virtual]

get change in internal score/temperature for last apply method of multiple trial movers

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

virtual core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::last_proposal_density_ratio ( ) [inline, virtual]

get the ratio of proposal densities for the last move

Reimplemented from protocols::simple_moves::sidechain_moves::SidechainMover.

virtual protocols::canonical_sampling::MetropolisHastingsMoverAP protocols::simple_moves::sidechain_moves::SidechainMCMover::metropolis_hastings_mover ( ) [inline, virtual]

get the MetropolisHastingsMover for multiple trial movers

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

Referenced by set_metropolis_hastings_mover().

core::Size protocols::simple_moves::sidechain_moves::SidechainMCMover::ntrials ( ) [inline]
void protocols::simple_moves::sidechain_moves::SidechainMCMover::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]
core::scoring::ScoreFunction& protocols::simple_moves::sidechain_moves::SidechainMCMover::scorefunction ( ) [inline]
void protocols::simple_moves::sidechain_moves::SidechainMCMover::set_inherit_scorefxn_temperature ( bool  inherit_scorefxn_temperature) [inline]

References inherit_scorefxn_temperature().

Referenced by parse_my_tag().

virtual void protocols::simple_moves::sidechain_moves::SidechainMCMover::set_metropolis_hastings_mover ( protocols::canonical_sampling::MetropolisHastingsMoverAP  metropolis_hastings_mover) [inline, virtual]

set the MetropolisHastingsMover for multiple trial movers

Reimplemented from protocols::canonical_sampling::ThermodynamicMover.

References metropolis_hastings_mover().

void protocols::simple_moves::sidechain_moves::SidechainMCMover::set_ntrials ( core::Size  ntrial) [inline]
void protocols::features::DatabaseJobInputter::set_scorefunction ( core::scoring::ScoreFunction const &  sfxn) [inline]

Set score function.

Referenced by initialize_simulation(), and setup().

void protocols::simple_moves::rational_mc::RationalMonteCarlo::set_temperature ( core::Real  temp) [inline]

Referenced by apply(), and initialize_simulation().

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

References set_scorefunction().

Referenced by parse_my_tag().

void protocols::simple_moves::sidechain_moves::SidechainMCMover::show_counters ( std::ostream &  out)
core::Real protocols::simple_moves::sidechain_moves::SidechainMCMover::temperature ( ) [inline]

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