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protocols::canonical_sampling::ThermodynamicMover Class Referenceabstract

#include <ThermodynamicMover.hh>

Inheritance diagram for protocols::canonical_sampling::ThermodynamicMover:
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Collaboration diagram for protocols::canonical_sampling::ThermodynamicMover:
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Public Member Functions

 ThermodynamicMover ()
 
virtual ~ThermodynamicMover ()
 
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 More...
 
virtual void observe_after_metropolis (protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover)
 callback executed after the Metropolis criterion is evaluated More...
 
virtual core::Real last_proposal_density_ratio ()
 callback for proposal density ratio of last apply method More...
 
virtual void finalize_simulation (core::pose::Pose &pose, protocols::canonical_sampling::MetropolisHastingsMover const &metropolis_hastings_mover)
 callback executed after all Monte Carlo trials More...
 
virtual bool preserve_detailed_balance () const =0
 get whether detailed balance is preserved (i.e. no branch angle optimization during moves) More...
 
virtual void set_preserve_detailed_balance (bool preserve_detailed_balance)=0
 set whether detailed balance is preserved (i.e. no branch angle optimization during moves) More...
 
virtual bool is_multi_trial ()
 determine whether the move performs multiple trials on a single apply More...
 
virtual core::Real last_inner_score_temperature_delta ()
 get change in internal score/temperature for last apply method of multiple trial movers More...
 
virtual
protocols::canonical_sampling::MetropolisHastingsMoverAP 
metropolis_hastings_mover ()
 get the MetropolisHastingsMover for multiple trial movers More...
 
virtual void set_metropolis_hastings_mover (protocols::canonical_sampling::MetropolisHastingsMoverAP metropolis_hastings_mover)
 set the MetropolisHastingsMover for multiple trial movers More...
 
virtual utility::vector1
< core::id::TorsionID_Range
torsion_id_ranges (core::pose::Pose &pose)=0
 get the TorsionIDs perturbed by the mover during moves, along with their ranges More...
 
virtual utility::vector1
< core::id::DOF_ID_Range
dof_id_ranges (core::pose::Pose &pose)
 get the DOF_IDs perturbed by the mover during moves (not including those returned by torsion_id_ranges(), along with their ranges 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)
 
Moveroperator= (Mover const &other)
 assignment operator More...
 
virtual void apply (Pose &)=0
 
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)
 
virtual MoverOP clone () const
 clone has to be overridden only if clone invocation is expected. More...
 
virtual void parse_my_tag (TagPtr const tag, DataMap &data, Filters_map const &filters, Movers_map const &movers, Pose const &pose)
 Called by MoverFactory when constructing new Movers. Takes care of the specific mover's parsing. More...
 
virtual std::string get_name () const =0
 Each derived class must specify its name. The class name. More...
 
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 Stringsinfo ()
 non-const accessor More...
 
virtual Strings const & info () const
 const accessor More...
 
virtual bool reinitialize_for_each_job () const
 this function informs 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
 this function informs 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...
 
virtual 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). More...
 
void set_current_job (protocols::jobdist::BasicJobCOP job)
 
jobdist::BasicJobCOP get_current_job () const
 

Additional Inherited Members

- Public Types inherited from protocols::moves::Mover
typedef utility::tag::TagPtr TagPtr
 
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::moves::Mover
static std::string name ()
 
static void register_options ()
 overload this static method if you access options within the mover. these options will end up in -help of your application if users of this mover call register_options. do this recursively! if you use movers within your mover, call their register_options in your register_options() method. 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...
 

Constructor & Destructor Documentation

protocols::canonical_sampling::ThermodynamicMover::ThermodynamicMover ( )
protocols::canonical_sampling::ThermodynamicMover::~ThermodynamicMover ( )
virtual

Member Function Documentation

utility::vector1< core::id::DOF_ID_Range > protocols::canonical_sampling::ThermodynamicMover::dof_id_ranges ( core::pose::Pose pose)
virtual
void protocols::canonical_sampling::ThermodynamicMover::finalize_simulation ( core::pose::Pose pose,
protocols::canonical_sampling::MetropolisHastingsMover const &  metropolis_hastings_mover 
)
virtual

callback executed after all Monte Carlo trials

Reimplemented in protocols::backrub::BackrubSidechainMover.

void protocols::canonical_sampling::ThermodynamicMover::initialize_simulation ( core::pose::Pose pose,
protocols::canonical_sampling::MetropolisHastingsMover const &  metropolis_hastings_mover,
core::Size  cycle 
)
virtual
bool protocols::canonical_sampling::ThermodynamicMover::is_multi_trial ( )
virtual

determine whether the move performs multiple trials on a single apply

Reimplemented in protocols::simple_moves::sidechain_moves::SidechainMCMover.

core::Real protocols::canonical_sampling::ThermodynamicMover::last_inner_score_temperature_delta ( )
virtual

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

Reimplemented in protocols::simple_moves::sidechain_moves::SidechainMCMover.

core::Real protocols::canonical_sampling::ThermodynamicMover::last_proposal_density_ratio ( )
virtual
protocols::canonical_sampling::MetropolisHastingsMoverAP protocols::canonical_sampling::ThermodynamicMover::metropolis_hastings_mover ( )
virtual

get the MetropolisHastingsMover for multiple trial movers

Reimplemented in protocols::simple_moves::sidechain_moves::SidechainMCMover.

void protocols::canonical_sampling::ThermodynamicMover::observe_after_metropolis ( protocols::canonical_sampling::MetropolisHastingsMover const &  metropolis_hastings_mover)
virtual

callback executed after the Metropolis criterion is evaluated

Reimplemented in protocols::backrub::BackrubSidechainMover.

virtual bool protocols::canonical_sampling::ThermodynamicMover::preserve_detailed_balance ( ) const
pure virtual
void protocols::canonical_sampling::ThermodynamicMover::set_metropolis_hastings_mover ( protocols::canonical_sampling::MetropolisHastingsMoverAP  metropolis_hastings_mover)
virtual

set the MetropolisHastingsMover for multiple trial movers

Reimplemented in protocols::simple_moves::sidechain_moves::SidechainMCMover.

virtual void protocols::canonical_sampling::ThermodynamicMover::set_preserve_detailed_balance ( bool  preserve_detailed_balance)
pure virtual
virtual utility::vector1<core::id::TorsionID_Range> protocols::canonical_sampling::ThermodynamicMover::torsion_id_ranges ( core::pose::Pose pose)
pure virtual

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