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protocols::monte_carlo::GenericMonteCarloMover Class Reference

#include <GenericMonteCarloMover.hh>

Inheritance diagram for protocols::monte_carlo::GenericMonteCarloMover:
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Public Types

typedef std::string String
 
typedef core::Size Size
 
typedef core::Real Real
 
typedef core::pose::Pose Pose
 
typedef core::pose::PoseOP PoseOP
 
typedef
core::scoring::ScoreFunction 
ScoreFunction
 
typedef
core::scoring::ScoreFunctionOP 
ScoreFunctionOP
 
typedef
protocols::filters::FilterOP 
FilterOP
 
typedef protocols::moves::MoverOP MoverOP
 
typedef
core::pack::task::PackerTask 
PackerTask
 
typedef
core::pack::task::PackerTaskOP 
PackerTaskOP
 
typedef
core::pack::task::PackerTaskCOP 
PackerTaskCOP
 
typedef
core::pack::task::TaskFactoryOP 
TaskFactoryOP
 
typedef
protocols::rosetta_scripts::ParsedProtocolOP 
ParsedProtocolOP
 
typedef utility::tag::TagCOP TagCOP
 
typedef basic::datacache::DataMap DataMap
 
- 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
 

Public Member Functions

 GenericMonteCarloMover ()
 default constructor More...
 
 GenericMonteCarloMover (core::Size const maxtrials, core::Size const max_accepted_trials, core::Size const task_scaling, MoverOP const &mover, Real const temperature=0.0, String const &sample_type="low", bool const drift=true)
 value constructor without score function More...
 
 GenericMonteCarloMover (core::Size const maxtrials, core::Size const max_accepted_trials, core::Size const task_scaling, MoverOP const &mover, TaskFactoryOP factory_in, Real const temperature=0.0, String const &sample_type="low", bool const drift=true)
 value constructor with score function More...
 
 ~GenericMonteCarloMover () override
 destructor More...
 
MoverOP clone () const override
 create copy constructor More...
 
MoverOP fresh_instance () const override
 create this type of objectt More...
 
void initialize ()
 initialize object used in constructor More...
 
void apply (Pose &pose) override
 apply GenericMonteCarloMover (Mover) More...
 
void reset (Pose &pose)
 reset MC iterations, with pose used for the last & best structures More...
 
void recover_low (Pose &pose)
 return the simulation state to the lowest energy structure we've seen More...
 
bool boltzmann (Pose &pose)
 core of MC More...
 
virtual bool boltzmann (Pose &pose, utility::vector1< core::Real > const &random_nums)
 core of MC – evaulates a pose based on the scores/filters + temperatures. random_num is a vector of random numbers between 0 and 1 with size equal to the number of MC criteria More...
 
void accept (Pose &pose, utility::vector1< core::Real > const &provisional_scores, protocols::moves::MCA const mca_status)
 Does what the mover needs to do when a pose is accepted, given a pose and scores. More...
 
core::Size num_designable (Pose &pose, PackerTaskOP &task)
 
PoseOP last_accepted_pose () const
 return the last accepted pose More...
 
Real last_accepted_score () const
 return the last accepted score More...
 
PoseOP lowest_score_pose () const
 return the lowest score pose More...
 
Real lowest_score () const
 return the lowest score More...
 
Real current_score () const
 return the lowest score More...
 
protocols::moves::MCA mc_accpeted () const
 return mc_accepted More...
 
ScoreFunctionOP score_function () const
 Return the score function in use. More...
 
core::Size add_trigger (const GenericMonteCarloMoverTrigger &trigger)
 Adds a new trigger, returning its id. More...
 
core::Size num_triggers () const
 Returns the number of triggers. More...
 
core::Size maxtrials () const
 Returns maximum number of trials. More...
 
core::Size max_accepted_trials () const
 Returns maximum number of accepted trials. More...
 
core::Size task_scaling () const
 Returns the task scaling value. More...
 
void remove_trigger (core::Size trigger_id)
 Removes the trigger with the specified id. More...
 
void set_maxtrials (core::Size const ntrial)
 set max trials of MC trials More...
 
void set_max_accepted_trials (core::Size const n_max_accepted_trial)
 set max accepted trials of MC trials More...
 
void set_task_scaling (core::Size const scaling)
 set task multiplier to calculate trials from task More...
 
void set_mover (MoverOP mover) override
 set mover More...
 
void set_scorefxn (ScoreFunctionOP const &sfxn)
 Pose is evaluated by ScoreFunctionOP during MC trials. More...
 
void set_temperature (Real const temp)
 set temperature More...
 
void set_sampletype (String const &type)
 set sample type, max or min when sample_type == max, sample pose which have higher score when sample_type == min, sample pose which have lower score More...
 
void set_drift (bool const drift)
 if drift=false, the pose is set back to the initial pose at each MC trial Of course, this is not MC sampling. More...
 
void set_stop_sampling (bool const stop_sampling)
 if set to true, the MC mover will stop sampling More...
 
void set_preapply (bool const preapply=false)
 if preapply=true, auto-accept the first application of the submover, ignoring boltzman criteria. More...
 
void set_recover_low (bool const recover_low)
 if recover_low=true, after apply() the structure is the lowest energy structure, rather than the last accepted structure. More...
 
void set_boltz_rank (bool const boltz_rank)
 if boltz_rank=true, rank structures by the temperature-weighted sum of scores, rather than a single filter More...
 
void show_scores (std::ostream &out) const
 show scores of last_accepted_score and "best_score" ( = flip_sign_ * lowest_score ) More...
 
void show_counters (std::ostream &out) const
 show counters of ntrial and acceptance ratio More...
 
void parse_my_tag (TagCOP tag, basic::datacache::DataMap &data) override
 parse xml file More...
 
virtual void parse_task_operations (TagCOP, basic::datacache::DataMap const &)
 parse "task_operations" XML option (can be employed virtually by derived Packing movers) More...
 
void add_filter (FilterOP filter, bool const adaptive, Real const temp, String const &sample_type, bool rank_by=false)
 set filter Pose is evaluated by FilterOP which can do report_sm() or ScoreFunctionOP during MC trials You can choose either way FilterOP or ScoreFunction. More...
 
void stopping_condition (protocols::filters::FilterOP filter)
 
protocols::filters::FilterOP stopping_condition () const
 
void adaptive_movers (bool const a)
 
bool adaptive_movers () const
 
void adaptation_period (core::Size const a)
 
core::Size adaptation_period () const
 
std::string saved_accept_file_name () const
 
void saved_accept_file_name (std::string const )
 
std::string saved_trial_number_file () const
 
void saved_trial_number_file (std::string const )
 
core::Size load_trial_number_from_checkpoint (core::pose::Pose &)
 
void save_trial_number_to_checkpoint (core::Size const i) const
 
void reset_baselines (bool const r)
 
bool reset_baselines () const
 
void set_keep_filters (bool const k)
 
bool keep_filters () const
 
void task_factory (core::pack::task::TaskFactoryOP tf)
 
core::pack::task::TaskFactoryOP task_factory () const
 
core::Size trial_counter () const
 
void trial_counter (core::Size const i)
 
core::Size accept_counter () const
 
utility::vector1< Realtemperatures () const
 
void temperatures (utility::vector1< Real > const &temps)
 
bool recover_low () const
 
MoverOP mover () const override
 
utility::vector1< FilterOP >
const & 
filters () const
 
utility::vector1< bool > const & adaptive () const
 
utility::vector1< core::Size >
const & 
num_rejections () const
 
ScoreFunctionOP scorefxn () const
 
utility::pointer::shared_ptr
< basic::datacache::DataMapObj
< bool > > 
mover_stopping_condition () const
 
bool preapply () const
 
bool drift () const
 
bool stop_sampling () const
 
bool boltz_rank () const
 
utility::vector1< String > const & sample_types () const
 
utility::vector1< core::Real >
const & 
last_accepted_scores () const
 
void last_accepted_scores (utility::vector1< core::Real > const &scores)
 
utility::vector1< core::Real >
const & 
last_tested_scores () const
 
utility::vector1< core::Real >
const & 
lowest_scores () const
 
void lowest_scores (utility::vector1< core::Real > const &scores)
 
void lowest_score (core::Real const score)
 
void last_accepted_score (core::Real const score)
 
void lowest_score_pose (core::pose::PoseOP pose)
 Set the lowest scoring pose. More...
 
void last_accepted_pose (core::pose::PoseOP pose)
 Set the last pose that was accepted. More...
 
std::string get_name () const override
 Each derived class must specify its name. The class name. More...
 
bool mover_provides_citation_info () const override
 This mover provides citation info (returns true). More...
 
utility::vector1
< basic::citation_manager::CitationCollectionCOP > 
provide_citation_info () const override
 Provide the citation (Fleishman 2011). More...
 
utility::vector1
< basic::citation_manager::UnpublishedModuleInfoCOP > 
provide_authorship_info_for_unpublished () const override
 Provides unpublished citation info for any unpublished movers and filters that this mover invokes. More...
 
- Public Member Functions inherited from protocols::moves::MoverApplyingMover
 MoverApplyingMover (std::string const &name)
 
 MoverApplyingMover (MoverApplyingMover const &)=default
 
 ~MoverApplyingMover () override=default
 
- 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 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...
 
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 core::Real last_proposal_density_ratio ()
 
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 mover_is_unpublished () const
 Does this mover indicate that it is unpublished (and, by extension, that the author should be included in publications resulting from it)? More...
 

Static Public Member Functions

static std::string mover_name ()
 
static void provide_xml_schema (utility::tag::XMLSchemaDefinition &xsd)
 
static
utility::tag::XMLSchemaComplexTypeGeneratorOP 
define_composition_schema (utility::tag::XMLSchemaDefinition &)
 
- 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

Real scoring (Pose &pose)
 evalute pose by ScoreFunctionOP or FilterOP More...
 
void fire_all_triggers (core::Size cycle, core::Size num_cycles, const Pose &pose, ScoreFunctionOP scoring)
 Executes all triggers. The order of trigger execution is undefined. Do not assume, depend, or in any way rely on a particular ordering. More...
 
utility::vector1< core::Realgenerate_random () const
 generate a set of random numbers to accompany the filters or scorefxn More...
 
std::string progress_file () const
 
void progress_file (std::string const &s)
 
void set_mc_accepted (moves::MCA const m)
 Sets mc_accpeted. 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...
 

Protected Attributes

int trial_counter_ = 0
 
utility::vector1< core::Sizenum_rejections_
 Count the number of rejections each filter resulted in. More...
 

Private Types

typedef
protocols::moves::MoverApplyingMover 
Super
 

Private Attributes

core::Size maxtrials_ = 10
 max number of MC trials More...
 
core::Size max_accepted_trials_ = 0
 max number of accepted MC trials More...
 
core::Size number_designable_ = 0
 number of designable positions More...
 
core::Size task_scaling_ = 5
 multiply the number_designable_ by task_scaling to get the number of trials More...
 
MoverOP mover_
 mover More...
 
PackerTaskOP task_
 task More...
 
TaskFactoryOP factory_
 task factory More...
 
utility::vector1< FilterOPfilters_
 Pose is evaluated by FilterOP which can do report_sm() during MC trials. More...
 
utility::vector1< booladaptive_
 
utility::vector1< Realtemperatures_
 acceptance criterion temperature, per temperature More...
 
utility::vector1< Stringsample_types_
 low/high, dflt low More...
 
utility::vector1< Reallast_accepted_scores_
 
utility::vector1< Reallowest_scores_
 best filter scores More...
 
utility::vector1< Reallast_tested_scores_
 
ScoreFunctionOP scorefxn_
 Pose is evaluated by ScoreFunctionOP during MC trials. More...
 
Real temperature_ = 0.0
 acceptance criterion temperature More...
 
String sample_type_ = "low"
 set sample type, max or min when sample_type == "high", sample pose which have higher score when sample_type == "low", sample pose which have lower score More...
 
bool drift_ = true
 if drift=false, the pose is set back to the initial pose at each MC trial Of course, this is not MC sampling. More...
 
bool stop_sampling_ = false
 if set to true, the MC mover will stop sampling More...
 
bool preapply_ = true
 Should we apply (and accept) the first application of the mover regardless of boltzman criteria? (Defaults true for historical reasons.) More...
 
bool recover_low_ = true
 At the end of application, is the structure the last accepted structure (recover_low_==false) or is it the lowest energy structure (recover_low_=true) More...
 
core::Size rank_by_filter_ = 1
 By which filter (by index) are poses ranked by for non-Boltzman purposes (e.g. recover_low()) More...
 
bool boltz_rank_ = false
 If boltz_rank_=true, instead of ranking by a single filter, rank by the temperature-weighted sum of all scores. More...
 
Real current_score_ = 0.0
 current More...
 
Real last_accepted_score_ = 0.0
 accepted structure More...
 
Real lowest_score_ = 0.0
 lowest energy structure we've seen More...
 
PoseOP last_accepted_pose_
 accepted structure More...
 
PoseOP lowest_score_pose_
 lowest energy structure we've seen More...
 
moves::MCA mc_accepted_ = moves::MCA_accepted_score_beat_last
 result of the last call to boltzmann More...
 
Real flip_sign_ = 1
 to change the sing of calculated "score" More...
 
int accept_counter_ = 0
 diagnostics More...
 
Real energy_gap_counter_ = 0.0
 
core::Size next_trigger_id_ = 1
 Next trigger identifier to be assigned. More...
 
boost::unordered_map
< core::Size,
GenericMonteCarloMoverTrigger
triggers_
 Collection of function callbacks. More...
 
protocols::filters::FilterOP stopping_condition_
 dflt false_filter; use this to stop an MC trajectory before maxtrials_ (if filter evaluates to true) More...
 
utility::pointer::shared_ptr
< basic::datacache::DataMapObj
< bool > > 
mover_stopping_condition_
 dflt NULL; if the mover defined a stopping condition on the datamap then this assumes the mover's value. In this way, the Mover can tell GenericMC to stop execution, e.g., if it has iterated over all internal possibilities More...
 
bool adaptive_movers_ = false
 change the mover probabilities according to the accept rates?; only works if the mover is a ParsedProtocol type with mode=single_random More...
 
core::Size adaptation_period_ = 0
 dflt max( 10, trials/10 ); only works with adaptive; how often should the run probabilities be adapted? More...
 
std::string saved_accept_file_name_
 dflt ""; if a file name is specified, after each accept a pdb file is dumped to disk. This is useful for checkpointing More...
 
std::string saved_trial_number_file_
 dflt ""; if specified checkpoints the current trial number and recovers from it More...
 
utility::pointer::shared_ptr
< basic::datacache::DataMapObj
< std::string > > 
mover_tag_
 dflt NULL; this is used by the called movers to set a certain tag. If saved_accept_file_name_ is set, then at exit the tag coming from the chosen mover is written to disk as, <saved_accept_file_name>.mover_tag. To work, mover_tag_ must be exposed to the movers being called. More...
 
std::string user_defined_mover_name_
 dflt ""; the mover being called by GenericMC. Used to add values to the poses DataCache. More...
 
bool reset_baselines_ = true
 reset the filters' baseline at trial=1? More...
 
bool keep_filters_ = false
 avoid clearing filters if a score function is given. Used in the EvolutionDynamicsMover which inherits from genericMCmover. More...
 
std::string progress_file_
 a file name where data on each step is saved. More...
 

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::monte_carlo::GenericMonteCarloMover::GenericMonteCarloMover ( )

default constructor

References initialize().

protocols::monte_carlo::GenericMonteCarloMover::GenericMonteCarloMover ( core::Size const  maxtrials,
core::Size const  max_accepted_trials,
core::Size const  task_scaling,
MoverOP const &  mover,
Real const  temperature = 0.0,
String const &  sample_type = "low",
bool const  drift = true 
)

value constructor without score function

value constructor without a score function

References initialize().

protocols::monte_carlo::GenericMonteCarloMover::GenericMonteCarloMover ( core::Size const  maxtrials,
core::Size const  max_accepted_trials,
core::Size const  task_scaling,
MoverOP const &  mover,
TaskFactoryOP  factory_in,
Real const  temperature = 0.0,
String const &  sample_type = "low",
bool const  drift = true 
)

value constructor with score function

value constructor with a TaskFactory

value constructor with task operation via TaskFactory

References initialize().

protocols::monte_carlo::GenericMonteCarloMover::~GenericMonteCarloMover ( )
overridedefault

destructor

Member Function Documentation

void protocols::monte_carlo::GenericMonteCarloMover::accept ( Pose pose,
utility::vector1< core::Real > const &  provisional_scores,
protocols::moves::MCA const  mca_status 
)
core::Size protocols::monte_carlo::GenericMonteCarloMover::accept_counter ( ) const
inline

References accept_counter_.

void protocols::monte_carlo::GenericMonteCarloMover::adaptation_period ( core::Size const  a)
inline
core::Size protocols::monte_carlo::GenericMonteCarloMover::adaptation_period ( ) const
inline

References adaptation_period_.

Referenced by apply(), and parse_my_tag().

utility::vector1< bool > const& protocols::monte_carlo::GenericMonteCarloMover::adaptive ( ) const
inline

References adaptive_.

Referenced by boltzmann(), and parse_my_tag().

void protocols::monte_carlo::GenericMonteCarloMover::adaptive_movers ( bool const  a)
inline
bool protocols::monte_carlo::GenericMonteCarloMover::adaptive_movers ( ) const
inline

References adaptive_movers_.

Referenced by apply(), and parse_my_tag().

void protocols::monte_carlo::GenericMonteCarloMover::add_filter ( FilterOP  filter,
bool const  adaptive,
Real const  temp,
String const &  sample_type,
bool  rank_by = false 
)

set filter Pose is evaluated by FilterOP which can do report_sm() or ScoreFunctionOP during MC trials You can choose either way FilterOP or ScoreFunction.

References adaptive_, filters_, last_accepted_scores_, num_rejections_, rank_by_filter_, sample_types_, scorefxn_, and temperatures_.

Referenced by parse_my_tag().

Size protocols::monte_carlo::GenericMonteCarloMover::add_trigger ( const GenericMonteCarloMoverTrigger trigger)

Adds a new trigger, returning its id.

Example: #include <functional>

bool no_op(core::Size stage, core::Size num_stages, core::Size cycle, core::Size num_cycles, const core::pose::Pose&, core::scoring::ScoreFunctionOP) {}

Trigger callback = std::bind(&no_op, STAGE, NUM_STAGES, _1, _2, _3, _4); core::Size trigger_id = add_trigger(callback);

The current stage and number of stages must be bound at creation time. This information provides the triggers with context about the current progress of the simulation as a whole.

If the trigger returns true, rescoring occurs.

References next_trigger_id_, and triggers_.

void protocols::monte_carlo::GenericMonteCarloMover::apply ( Pose pose)
overridevirtual
bool protocols::monte_carlo::GenericMonteCarloMover::boltz_rank ( ) const
inline
bool protocols::monte_carlo::GenericMonteCarloMover::boltzmann ( Pose pose)
bool protocols::monte_carlo::GenericMonteCarloMover::boltzmann ( Pose pose,
utility::vector1< core::Real > const &  random_nums 
)
virtual

core of MC – evaulates a pose based on the scores/filters + temperatures. random_num is a vector of random numbers between 0 and 1 with size equal to the number of MC criteria

Uses filters or scorefunction to evaluate a pose and either accept or reject it.

Uses the filters or scorefunction to evaluates a pose and compare it to the last accepted and best poses.

Parameters
pose= the pose to be evaluated
random_nums= a vector of random numbers between 0 and 1, to be used for accepting poses that are not necessarily improved on filter/scorefxn value over the last accepted pose. Values of 0 indicate that only values that are improvements will be accepted, and values of 1 indicate that everything will be accepted regardless of scorefxn/filter value. Must have the same size as filters_

Reimplemented in protocols::evolution::EvolutionaryDynamicsMover.

References accept(), adaptive(), adaptive_, core::pose::Pose::chain_sequence(), core::pose::Pose::conformation(), current_score_, filters_, core::pose::get_all_comments(), last_accepted_score(), last_accepted_scores_, last_tested_scores_, lowest_scores_, protocols::mean_field::max(), mc_accepted_, protocols::moves::MCA_accepted_score_beat_last, protocols::moves::MCA_accepted_thermally, protocols::moves::MCA_rejected, protocols::mean_field::min(), core::conformation::Conformation::num_chains(), num_rejections_, protocols::simple_moves::bb_sampler::probability, progress_file(), progress_file_, sample_types_, scoring(), show_scores(), temperature_, temperatures_, protocols::TR(), TR_energies(), and trial_counter_.

GenericMonteCarloMover::MoverOP protocols::monte_carlo::GenericMonteCarloMover::clone ( ) const
overridevirtual

create copy constructor

clone this object

Reimplemented from protocols::moves::Mover.

Reimplemented in protocols::monte_carlo::GenericSimulatedAnnealer.

Referenced by parse_my_tag().

GenericMonteCarloMover::Real protocols::monte_carlo::GenericMonteCarloMover::current_score ( ) const

return the lowest score

References current_score_.

Referenced by show_scores().

utility::tag::XMLSchemaComplexTypeGeneratorOP protocols::monte_carlo::GenericMonteCarloMover::define_composition_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
bool protocols::monte_carlo::GenericMonteCarloMover::drift ( ) const
inline

References drift_.

Referenced by set_drift().

utility::vector1< FilterOP > const& protocols::monte_carlo::GenericMonteCarloMover::filters ( ) const
inline
void protocols::monte_carlo::GenericMonteCarloMover::fire_all_triggers ( core::Size  cycle,
core::Size  num_cycles,
const Pose pose,
ScoreFunctionOP  scoring 
)
protected

Executes all triggers. The order of trigger execution is undefined. Do not assume, depend, or in any way rely on a particular ordering.

References last_accepted_pose_, last_accepted_score_, lowest_score_, lowest_score_pose_, protocols::hybridization::t, and triggers_.

Referenced by apply().

GenericMonteCarloMover::MoverOP protocols::monte_carlo::GenericMonteCarloMover::fresh_instance ( ) const
overridevirtual

create this type of objectt

create this type of object

Reimplemented from protocols::moves::Mover.

Reimplemented in protocols::monte_carlo::GenericSimulatedAnnealer.

utility::vector1< core::Real > protocols::monte_carlo::GenericMonteCarloMover::generate_random ( ) const
protected

generate a set of random numbers to accompany the filters or scorefxn

References filters_, and core::scoring::rg.

Referenced by boltzmann().

std::string protocols::monte_carlo::GenericMonteCarloMover::get_name ( ) const
overridevirtual

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

Implements protocols::moves::Mover.

Reimplemented in protocols::monte_carlo::GenericSimulatedAnnealer.

References mover_name().

Referenced by provide_citation_info().

void protocols::monte_carlo::GenericMonteCarloMover::initialize ( )
bool protocols::monte_carlo::GenericMonteCarloMover::keep_filters ( ) const
inline

References keep_filters_.

GenericMonteCarloMover::PoseOP protocols::monte_carlo::GenericMonteCarloMover::last_accepted_pose ( ) const
void protocols::monte_carlo::GenericMonteCarloMover::last_accepted_pose ( core::pose::PoseOP  pose)

Set the last pose that was accepted.

References last_accepted_pose_.

GenericMonteCarloMover::Real protocols::monte_carlo::GenericMonteCarloMover::last_accepted_score ( ) const
void protocols::monte_carlo::GenericMonteCarloMover::last_accepted_score ( core::Real const  score)
inline
utility::vector1< core::Real > const& protocols::monte_carlo::GenericMonteCarloMover::last_accepted_scores ( ) const
inline
void protocols::monte_carlo::GenericMonteCarloMover::last_accepted_scores ( utility::vector1< core::Real > const &  scores)
inline

References last_accepted_scores_.

utility::vector1< core::Real > const& protocols::monte_carlo::GenericMonteCarloMover::last_tested_scores ( ) const
inline

References last_tested_scores_.

core::Size protocols::monte_carlo::GenericMonteCarloMover::load_trial_number_from_checkpoint ( core::pose::Pose pose)
GenericMonteCarloMover::Real protocols::monte_carlo::GenericMonteCarloMover::lowest_score ( ) const
void protocols::monte_carlo::GenericMonteCarloMover::lowest_score ( core::Real const  score)
inline
GenericMonteCarloMover::PoseOP protocols::monte_carlo::GenericMonteCarloMover::lowest_score_pose ( ) const
void protocols::monte_carlo::GenericMonteCarloMover::lowest_score_pose ( core::pose::PoseOP  pose)

Set the lowest scoring pose.

References lowest_score_pose_.

utility::vector1< core::Real > const& protocols::monte_carlo::GenericMonteCarloMover::lowest_scores ( ) const
inline
void protocols::monte_carlo::GenericMonteCarloMover::lowest_scores ( utility::vector1< core::Real > const &  scores)
inline

References lowest_scores_.

core::Size protocols::monte_carlo::GenericMonteCarloMover::max_accepted_trials ( ) const
inline

Returns maximum number of accepted trials.

References max_accepted_trials_.

Referenced by apply().

core::Size protocols::monte_carlo::GenericMonteCarloMover::maxtrials ( ) const
inline

Returns maximum number of trials.

References maxtrials_.

Referenced by protocols::monte_carlo::GenericSimulatedAnnealer::apply().

MCA protocols::monte_carlo::GenericMonteCarloMover::mc_accpeted ( ) const

return mc_accepted

References mc_accepted_.

MoverOP protocols::monte_carlo::GenericMonteCarloMover::mover ( ) const
inlineoverridevirtual
std::string protocols::monte_carlo::GenericMonteCarloMover::mover_name ( )
static
bool protocols::monte_carlo::GenericMonteCarloMover::mover_provides_citation_info ( ) const
overridevirtual

This mover provides citation info (returns true).

Author
Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Reimplemented from protocols::moves::Mover.

utility::pointer::shared_ptr< basic::datacache::DataMapObj< bool > > protocols::monte_carlo::GenericMonteCarloMover::mover_stopping_condition ( ) const
inline
GenericMonteCarloMover::Size protocols::monte_carlo::GenericMonteCarloMover::num_designable ( Pose pose,
PackerTaskOP task 
)
utility::vector1< core::Size > const& protocols::monte_carlo::GenericMonteCarloMover::num_rejections ( ) const
inline
Size protocols::monte_carlo::GenericMonteCarloMover::num_triggers ( ) const

Returns the number of triggers.

References triggers_.

void protocols::monte_carlo::GenericMonteCarloMover::parse_my_tag ( TagCOP  tag,
basic::datacache::DataMap &  data 
)
overridevirtual
void protocols::monte_carlo::GenericMonteCarloMover::parse_task_operations ( TagCOP  tag,
basic::datacache::DataMap const &  datamap 
)
virtual

parse "task_operations" XML option (can be employed virtually by derived Packing movers)

parse "task_operations" XML option

References core::pack::task::parse_task_operations(), task_factory(), and protocols::TR().

Referenced by parse_my_tag().

bool protocols::monte_carlo::GenericMonteCarloMover::preapply ( ) const
inline

References preapply_.

Referenced by set_preapply().

std::string protocols::monte_carlo::GenericMonteCarloMover::progress_file ( ) const
inlineprotected
void protocols::monte_carlo::GenericMonteCarloMover::progress_file ( std::string const &  s)
inlineprotected

References progress_file_.

utility::vector1< basic::citation_manager::UnpublishedModuleInfoCOP > protocols::monte_carlo::GenericMonteCarloMover::provide_authorship_info_for_unpublished ( ) const
overridevirtual

Provides unpublished citation info for any unpublished movers and filters that this mover invokes.

Returns
A list of pairs of (author, e-mail address). Empty list if none are unpublished.
Author
Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Reimplemented from protocols::moves::Mover.

References filters_, mover_, scorefxn_, and stopping_condition_.

utility::vector1< basic::citation_manager::CitationCollectionCOP > protocols::monte_carlo::GenericMonteCarloMover::provide_citation_info ( ) const
overridevirtual

Provide the citation (Fleishman 2011).

Returns
A vector of citation collections for this mover and any published movers and filters that it invokes.
Author
Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Reimplemented from protocols::moves::Mover.

References filters_, get_name(), mover_, scorefxn_, and stopping_condition_.

void protocols::monte_carlo::GenericMonteCarloMover::provide_xml_schema ( utility::tag::XMLSchemaDefinition &  xsd)
static
void protocols::monte_carlo::GenericMonteCarloMover::recover_low ( Pose pose)

return the simulation state to the lowest energy structure we've seen

References last_accepted_pose_, lowest_score_pose_, and protocols::TR().

bool protocols::monte_carlo::GenericMonteCarloMover::recover_low ( ) const
inline
void protocols::monte_carlo::GenericMonteCarloMover::remove_trigger ( core::Size  trigger_id)

Removes the trigger with the specified id.

References protocols::TR(), and triggers_.

void protocols::monte_carlo::GenericMonteCarloMover::reset ( Pose pose)
void protocols::monte_carlo::GenericMonteCarloMover::reset_baselines ( bool const  r)
inline

References reset_baselines_.

bool protocols::monte_carlo::GenericMonteCarloMover::reset_baselines ( ) const
inline
utility::vector1< String > const& protocols::monte_carlo::GenericMonteCarloMover::sample_types ( ) const
inline
void protocols::monte_carlo::GenericMonteCarloMover::save_trial_number_to_checkpoint ( core::Size const  i) const
std::string protocols::monte_carlo::GenericMonteCarloMover::saved_accept_file_name ( ) const
void protocols::monte_carlo::GenericMonteCarloMover::saved_accept_file_name ( std::string const  s)
std::string protocols::monte_carlo::GenericMonteCarloMover::saved_trial_number_file ( ) const
void protocols::monte_carlo::GenericMonteCarloMover::saved_trial_number_file ( std::string const  s)
ScoreFunctionOP protocols::monte_carlo::GenericMonteCarloMover::score_function ( ) const
inline

Return the score function in use.

References scorefxn_.

Referenced by apply().

ScoreFunctionOP protocols::monte_carlo::GenericMonteCarloMover::scorefxn ( ) const
inline
GenericMonteCarloMover::Real protocols::monte_carlo::GenericMonteCarloMover::scoring ( Pose pose)
protected

evalute pose by ScoreFunctionOP or FilterOP

score pose based on filter or scorefxn

References flip_sign_, protocols::hybridization::score, and scorefxn_.

Referenced by boltzmann(), and reset().

void protocols::monte_carlo::GenericMonteCarloMover::set_boltz_rank ( bool const  boltz_rank)

if boltz_rank=true, rank structures by the temperature-weighted sum of scores, rather than a single filter

The score used here is the effective combined energy function that the Monte Carlo sampler is sampling over.

References boltz_rank(), and boltz_rank_.

void protocols::monte_carlo::GenericMonteCarloMover::set_drift ( bool const  drift)

if drift=false, the pose is set back to the initial pose at each MC trial Of course, this is not MC sampling.

if drift=false, the pose is set back to the initial pose Of course, this is not MC sampling.

References drift(), and drift_.

void protocols::monte_carlo::GenericMonteCarloMover::set_keep_filters ( bool const  k)
inline
void protocols::monte_carlo::GenericMonteCarloMover::set_max_accepted_trials ( core::Size const  n_max_accepted_trial)

set max accepted trials of MC trials

set the maximum number of trials that should be accepted

References max_accepted_trials_.

Referenced by protocols::evolution::EvolutionaryDynamicsMover::parse_my_tag().

void protocols::monte_carlo::GenericMonteCarloMover::set_maxtrials ( core::Size const  ntrial)

set max trials of MC trials

set max trials of monte carlo iterations

References maxtrials_.

Referenced by protocols::evolution::EvolutionaryDynamicsMover::parse_my_tag().

void protocols::monte_carlo::GenericMonteCarloMover::set_mc_accepted ( moves::MCA const  m)
inlineprotected

Sets mc_accpeted.

References mc_accepted_.

Referenced by protocols::evolution::EvolutionaryDynamicsMover::boltzmann().

void protocols::monte_carlo::GenericMonteCarloMover::set_mover ( MoverOP  mover)
overridevirtual

set mover

Implements protocols::moves::MoverApplyingMover.

References mover(), and mover_.

void protocols::monte_carlo::GenericMonteCarloMover::set_preapply ( bool const  preapply = false)

if preapply=true, auto-accept the first application of the submover, ignoring boltzman criteria.

References preapply(), and preapply_.

void protocols::monte_carlo::GenericMonteCarloMover::set_recover_low ( bool const  recover_low)

if recover_low=true, after apply() the structure is the lowest energy structure, rather than the last accepted structure.

if recover_low=true, after apply() the returned is the lowest energy structure, rather than the last accepted structure.

References recover_low(), and recover_low_.

void protocols::monte_carlo::GenericMonteCarloMover::set_sampletype ( String const &  type)

set sample type, max or min when sample_type == max, sample pose which have higher score when sample_type == min, sample pose which have lower score

set sample type, high or low when sample_type == high, sample pose which have higher value of scorey when sample_type == low, sample pose which have lower value of score

References sample_type_, and protocols::moves::Mover::type().

void protocols::monte_carlo::GenericMonteCarloMover::set_scorefxn ( ScoreFunctionOP const &  sfxn)

Pose is evaluated by ScoreFunctionOP during MC trials.

set scorefxn Pose is evaluated by FilterOP which can do report_sm() or ScoreFunctionOP during MC trials You can choose either way FilterOP or ScoreFunction.

References filters_, and scorefxn_.

void protocols::monte_carlo::GenericMonteCarloMover::set_stop_sampling ( bool const  stop_sampling)

if set to true, the MC mover will stop sampling

References stop_sampling(), and stop_sampling_.

Referenced by protocols::evolution::EvolutionaryDynamicsMover::boltzmann().

void protocols::monte_carlo::GenericMonteCarloMover::set_task_scaling ( core::Size const  scaling)

set task multiplier to calculate trials from task

References task_scaling_.

void protocols::monte_carlo::GenericMonteCarloMover::set_temperature ( Real const  temp)

set temperature

set temperatrue

References temperature_.

void protocols::monte_carlo::GenericMonteCarloMover::show_counters ( std::ostream &  out) const
void protocols::monte_carlo::GenericMonteCarloMover::show_scores ( std::ostream &  out) const

show scores of last_accepted_score and "best_score" ( = flip_sign_ * lowest_score )

show scores of last_accepted_score and lowest_score

References current_score(), core::chemical::element::F, flip_sign_, core::chemical::element::I, last_accepted_score(), lowest_score(), sample_type_, and trial_counter_.

Referenced by protocols::monte_carlo::GenericSimulatedAnnealer::apply(), apply(), and boltzmann().

bool protocols::monte_carlo::GenericMonteCarloMover::stop_sampling ( ) const
inline

References stop_sampling_.

Referenced by apply(), and set_stop_sampling().

void protocols::monte_carlo::GenericMonteCarloMover::stopping_condition ( protocols::filters::FilterOP  filter)

References stopping_condition_.

protocols::filters::FilterOP protocols::monte_carlo::GenericMonteCarloMover::stopping_condition ( ) const
void protocols::monte_carlo::GenericMonteCarloMover::task_factory ( core::pack::task::TaskFactoryOP  tf)

References factory_.

core::pack::task::TaskFactoryOP protocols::monte_carlo::GenericMonteCarloMover::task_factory ( ) const
inline
core::Size protocols::monte_carlo::GenericMonteCarloMover::task_scaling ( ) const
inline

Returns the task scaling value.

References task_scaling_.

Referenced by protocols::monte_carlo::GenericSimulatedAnnealer::apply().

utility::vector1< Real > protocols::monte_carlo::GenericMonteCarloMover::temperatures ( ) const
inline
void protocols::monte_carlo::GenericMonteCarloMover::temperatures ( utility::vector1< Real > const &  temps)
inline

References temperatures_.

core::Size protocols::monte_carlo::GenericMonteCarloMover::trial_counter ( ) const
inline
void protocols::monte_carlo::GenericMonteCarloMover::trial_counter ( core::Size const  i)
inline

References trial_counter_.

Member Data Documentation

int protocols::monte_carlo::GenericMonteCarloMover::accept_counter_ = 0
private

diagnostics

Referenced by accept(), accept_counter(), initialize(), reset(), and show_counters().

core::Size protocols::monte_carlo::GenericMonteCarloMover::adaptation_period_ = 0
private

dflt max( 10, trials/10 ); only works with adaptive; how often should the run probabilities be adapted?

Referenced by adaptation_period().

utility::vector1< bool > protocols::monte_carlo::GenericMonteCarloMover::adaptive_
private

Referenced by adaptive(), add_filter(), and boltzmann().

bool protocols::monte_carlo::GenericMonteCarloMover::adaptive_movers_ = false
private

change the mover probabilities according to the accept rates?; only works if the mover is a ParsedProtocol type with mode=single_random

Referenced by adaptive_movers().

bool protocols::monte_carlo::GenericMonteCarloMover::boltz_rank_ = false
private

If boltz_rank_=true, instead of ranking by a single filter, rank by the temperature-weighted sum of all scores.

Referenced by accept(), boltz_rank(), parse_my_tag(), reset(), and set_boltz_rank().

Real protocols::monte_carlo::GenericMonteCarloMover::current_score_ = 0.0
private

current

Referenced by boltzmann(), and current_score().

bool protocols::monte_carlo::GenericMonteCarloMover::drift_ = true
private

if drift=false, the pose is set back to the initial pose at each MC trial Of course, this is not MC sampling.

Referenced by apply(), drift(), parse_my_tag(), and set_drift().

Real protocols::monte_carlo::GenericMonteCarloMover::energy_gap_counter_ = 0.0
private
TaskFactoryOP protocols::monte_carlo::GenericMonteCarloMover::factory_
private

task factory

Referenced by apply(), and task_factory().

utility::vector1< FilterOP > protocols::monte_carlo::GenericMonteCarloMover::filters_
private
Real protocols::monte_carlo::GenericMonteCarloMover::flip_sign_ = 1
private

to change the sing of calculated "score"

Referenced by initialize(), scoring(), show_counters(), and show_scores().

bool protocols::monte_carlo::GenericMonteCarloMover::keep_filters_ = false
private

avoid clearing filters if a score function is given. Used in the EvolutionDynamicsMover which inherits from genericMCmover.

Referenced by keep_filters(), parse_my_tag(), and set_keep_filters().

PoseOP protocols::monte_carlo::GenericMonteCarloMover::last_accepted_pose_
private

accepted structure

Referenced by accept(), fire_all_triggers(), last_accepted_pose(), recover_low(), and reset().

Real protocols::monte_carlo::GenericMonteCarloMover::last_accepted_score_ = 0.0
private

accepted structure

Referenced by accept(), fire_all_triggers(), last_accepted_score(), and reset().

utility::vector1< Real > protocols::monte_carlo::GenericMonteCarloMover::last_accepted_scores_
private
utility::vector1< Real > protocols::monte_carlo::GenericMonteCarloMover::last_tested_scores_
private

Referenced by boltzmann(), and last_tested_scores().

Real protocols::monte_carlo::GenericMonteCarloMover::lowest_score_ = 0.0
private

lowest energy structure we've seen

Referenced by accept(), fire_all_triggers(), lowest_score(), and reset().

PoseOP protocols::monte_carlo::GenericMonteCarloMover::lowest_score_pose_
private

lowest energy structure we've seen

Referenced by accept(), fire_all_triggers(), lowest_score_pose(), recover_low(), and reset().

utility::vector1< Real > protocols::monte_carlo::GenericMonteCarloMover::lowest_scores_
private

best filter scores

Referenced by accept(), boltzmann(), initialize(), lowest_scores(), and reset().

core::Size protocols::monte_carlo::GenericMonteCarloMover::max_accepted_trials_ = 0
private

max number of accepted MC trials

Referenced by max_accepted_trials(), parse_my_tag(), and set_max_accepted_trials().

core::Size protocols::monte_carlo::GenericMonteCarloMover::maxtrials_ = 10
private

max number of MC trials

Referenced by apply(), maxtrials(), parse_my_tag(), and set_maxtrials().

moves::MCA protocols::monte_carlo::GenericMonteCarloMover::mc_accepted_ = moves::MCA_accepted_score_beat_last
private

result of the last call to boltzmann

Referenced by accept(), boltzmann(), mc_accpeted(), and set_mc_accepted().

MoverOP protocols::monte_carlo::GenericMonteCarloMover::mover_
private
utility::pointer::shared_ptr< basic::datacache::DataMapObj< bool > > protocols::monte_carlo::GenericMonteCarloMover::mover_stopping_condition_
private

dflt NULL; if the mover defined a stopping condition on the datamap then this assumes the mover's value. In this way, the Mover can tell GenericMC to stop execution, e.g., if it has iterated over all internal possibilities

Referenced by apply(), mover_stopping_condition(), and parse_my_tag().

utility::pointer::shared_ptr< basic::datacache::DataMapObj< std::string > > protocols::monte_carlo::GenericMonteCarloMover::mover_tag_
private

dflt NULL; this is used by the called movers to set a certain tag. If saved_accept_file_name_ is set, then at exit the tag coming from the chosen mover is written to disk as, <saved_accept_file_name>.mover_tag. To work, mover_tag_ must be exposed to the movers being called.

Referenced by accept(), load_trial_number_from_checkpoint(), and parse_my_tag().

core::Size protocols::monte_carlo::GenericMonteCarloMover::next_trigger_id_ = 1
private

Next trigger identifier to be assigned.

Referenced by add_trigger(), and initialize().

utility::vector1< core::Size > protocols::monte_carlo::GenericMonteCarloMover::num_rejections_
protected

Count the number of rejections each filter resulted in.

Referenced by add_filter(), protocols::evolution::EvolutionaryDynamicsMover::boltzmann(), boltzmann(), num_rejections(), reset(), and show_counters().

core::Size protocols::monte_carlo::GenericMonteCarloMover::number_designable_ = 0
private

number of designable positions

Referenced by apply().

bool protocols::monte_carlo::GenericMonteCarloMover::preapply_ = true
private

Should we apply (and accept) the first application of the mover regardless of boltzman criteria? (Defaults true for historical reasons.)

Referenced by apply(), parse_my_tag(), preapply(), and set_preapply().

std::string protocols::monte_carlo::GenericMonteCarloMover::progress_file_
private

a file name where data on each step is saved.

Referenced by boltzmann(), and progress_file().

core::Size protocols::monte_carlo::GenericMonteCarloMover::rank_by_filter_ = 1
private

By which filter (by index) are poses ranked by for non-Boltzman purposes (e.g. recover_low())

Referenced by accept(), add_filter(), parse_my_tag(), and reset().

bool protocols::monte_carlo::GenericMonteCarloMover::recover_low_ = true
private

At the end of application, is the structure the last accepted structure (recover_low_==false) or is it the lowest energy structure (recover_low_=true)

Referenced by apply(), parse_my_tag(), recover_low(), and set_recover_low().

bool protocols::monte_carlo::GenericMonteCarloMover::reset_baselines_ = true
private

reset the filters' baseline at trial=1?

Referenced by reset_baselines().

String protocols::monte_carlo::GenericMonteCarloMover::sample_type_ = "low"
private

set sample type, max or min when sample_type == "high", sample pose which have higher score when sample_type == "low", sample pose which have lower score

Referenced by initialize(), parse_my_tag(), set_sampletype(), and show_scores().

utility::vector1< String > protocols::monte_carlo::GenericMonteCarloMover::sample_types_
private

low/high, dflt low

Referenced by add_filter(), boltzmann(), reset(), and sample_types().

std::string protocols::monte_carlo::GenericMonteCarloMover::saved_accept_file_name_
private

dflt ""; if a file name is specified, after each accept a pdb file is dumped to disk. This is useful for checkpointing

Referenced by accept(), apply(), parse_my_tag(), and saved_accept_file_name().

std::string protocols::monte_carlo::GenericMonteCarloMover::saved_trial_number_file_
private

dflt ""; if specified checkpoints the current trial number and recovers from it

Referenced by load_trial_number_from_checkpoint(), parse_my_tag(), save_trial_number_to_checkpoint(), and saved_trial_number_file().

ScoreFunctionOP protocols::monte_carlo::GenericMonteCarloMover::scorefxn_
private
bool protocols::monte_carlo::GenericMonteCarloMover::stop_sampling_ = false
private

if set to true, the MC mover will stop sampling

Referenced by set_stop_sampling(), and stop_sampling().

protocols::filters::FilterOP protocols::monte_carlo::GenericMonteCarloMover::stopping_condition_
private

dflt false_filter; use this to stop an MC trajectory before maxtrials_ (if filter evaluates to true)

Referenced by provide_authorship_info_for_unpublished(), provide_citation_info(), and stopping_condition().

PackerTaskOP protocols::monte_carlo::GenericMonteCarloMover::task_
private

task

core::Size protocols::monte_carlo::GenericMonteCarloMover::task_scaling_ = 5
private

multiply the number_designable_ by task_scaling to get the number of trials

Referenced by apply(), parse_my_tag(), set_task_scaling(), and task_scaling().

Real protocols::monte_carlo::GenericMonteCarloMover::temperature_ = 0.0
private

acceptance criterion temperature

Referenced by boltzmann(), parse_my_tag(), and set_temperature().

utility::vector1< Real > protocols::monte_carlo::GenericMonteCarloMover::temperatures_
private

acceptance criterion temperature, per temperature

Referenced by accept(), add_filter(), boltzmann(), reset(), and temperatures().

int protocols::monte_carlo::GenericMonteCarloMover::trial_counter_ = 0
protected
boost::unordered_map<core::Size, GenericMonteCarloMoverTrigger> protocols::monte_carlo::GenericMonteCarloMover::triggers_
private

Collection of function callbacks.

Referenced by add_trigger(), fire_all_triggers(), num_triggers(), and remove_trigger().

std::string protocols::monte_carlo::GenericMonteCarloMover::user_defined_mover_name_
private

dflt ""; the mover being called by GenericMC. Used to add values to the poses DataCache.

Referenced by accept().


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