Rosetta Protocols  2014.35
Public Member Functions | Static Public Member Functions | Protected Member Functions | Private Types | Private Member Functions | Private Attributes | List of all members
protocols::abinitio::ConstraintFragmentSampler Class Reference

#include <ConstraintFragmentSampler.hh>

Public Member Functions

 ConstraintFragmentSampler (topology_broker::TopologyBrokerOP broker)
 This constructor does not work – Fix it before using it. More...
virtual moves::MoverOP clone () const
 ConstraintFragmentSampler has virtual functions... use this to obtain a new instance. More...
virtual void apply (core::pose::Pose &pose)
virtual std::string get_name () const
 Each derived class must specify its name. The class name. More...
- Public Member Functions inherited from protocols::abinitio::FragmentSampler
virtual ~FragmentSampler ()
 FragmentSampler (topology_broker::TopologyBrokerOP broker)
 This constructor does not work – Fix it before using it. More...
virtual void set_cycles (core::Real increase_cycles=1.0)
virtual void set_score_weight (core::scoring::ScoreType, core::Real setting, StageID stage=ALL_STAGES)
 sets a score weight for all stages of abinitio More...
virtual checkpoint::CheckPointerget_checkpoints ()
void topology_broker (topology_broker::TopologyBrokerOP set)
const & 
current_scorefxn () const
bool just_smooth_cycles () const
core::Size stage1_cycles () const
core::Size stage2_cycles () const
core::Size stage3_cycles () const
void set_stage4_cycles (core::Size stage4_cycles_new)
core::Size stage4_cycles () const
bool bQuickTest () const
bool check_loops (core::pose::Pose &pose)
- 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 core::Real last_proposal_density_ratio ()
std::string const & type () const
void set_type (std::string const &setting)
std::string get_current_tag () const
 A tag is a unique identifier used to identify structures produced by this Mover. get_current_tag() returns the tag, and set_current_tag( std::string tag ) sets the tag. This functionality is not intended for use with the 2008 job distributor. More...
void set_current_tag (std::string const &new_tag)
virtual void set_input_pose (PoseCOP pose)
 setter for poses contained for rms More...
virtual void set_native_pose (PoseCOP pose)
 setter for native poses contained for rms -— we should get rid of this method? it is widely used, but a bit unsafe More...
PoseCOP get_input_pose () const
PoseCOP get_native_pose () const
virtual void test_move (Pose &pose)
 : Unit test support function. Apply one move to a given pose. Allows extra test specific functions to be called before applying More...
void type (const std::string &type_in)
virtual void parse_my_tag (TagCOP tag, basic::datacache::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...
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
 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...
virtual MoverOP fresh_instance () const
 Generates a new Mover object freshly created with the default ctor. More...
void set_current_job (protocols::jobdist::BasicJobCOP job)
jobdist::BasicJobCOP get_current_job () const
virtual void show (std::ostream &output=std::cout) const
 Outputs details about the Mover, including current settings. More...

Static Public Member Functions

static void register_options ()
- Static Public Member Functions inherited from protocols::abinitio::FragmentSampler
static void register_options ()
- 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

void set_constraint_weight (core::Real setting)
void set_defaults ()
virtual void do_stage1_cycles (core::pose::Pose &pose)
virtual void prepare_stage1 (core::pose::Pose &pose)
virtual void prepare_stage2 (core::pose::Pose &pose)
virtual void prepare_loop_in_stage3 (core::pose::Pose &, Size, Size)
virtual void prepare_loop_in_stage4 (core::pose::Pose &, Size, Size)
void set_show_viol_level (core::Size setting)
virtual void set_max_seq_sep (core::pose::Pose &pose, Size setting)
core::Real max_seq_sep_fudge () const
void max_seq_sep_fudge (core::Real setting)
const & 
constraints ()
Size total_res (core::pose::Pose const &pose) const
void set_seq_sep_stage1 (core::Real setting)
void set_seq_sep_stage3 (core::Real setting)
virtual void replace_scorefxn (core::pose::Pose &pose, StageID stage, core::Real intra_stage_progress)
- Protected Member Functions inherited from protocols::abinitio::FragmentSampler
const & 
topology_broker ()
void set_mc (moves::MonteCarloOP)
moves::MonteCarlomc ()
moves::MonteCarlo const & mc () const
void set_defaults ()
void current_scorefxn (core::scoring::ScoreFunction const &scorefxn)
void recover_low (core::pose::Pose &pose, StageID stage)
void set_current_weight (core::scoring::ScoreType type, core::Real setting)
virtual void do_stage2_cycles (core::pose::Pose &pose)
virtual void do_stage3_cycles (core::pose::Pose &pose)
virtual void do_stage4_cycles (core::pose::Pose &pose)
virtual moves::MoverOP mover (core::pose::Pose const &pose, StageID stage_id, core::scoring::ScoreFunction const &scorefxn, core::Real progress=1.0)
virtual void prepare_stage3 (core::pose::Pose &pose)
virtual void prepare_stage4 (core::pose::Pose &pose)
moves::MonteCarloOP mc_ptr ()
- 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...

Private Types

typedef FragmentSampler Parent
typedef moves::Mover BaseClass

Private Member Functions

core::Real evaluate_constraint_energy (core::pose::Pose &pose, core::scoring::ScoreFunction const &) const

Private Attributes

constraints_additional::MaxSeqSepConstraintSetOP constraints_
core::Real constraint_weight_
bool bMinTrial_
core::Real max_seq_sep_fudge_
core::Real seq_sep_stage1_
core::Real seq_sep_stage3_
core::Real seq_sep_stage4_
bool bSkipOnNoViolation_
Size show_viol_level_
bool bNoRecoverLowAtSwitch_
bool bRampChainbreaks_
bool bRampCoordConstraints_
bool bOverlapChainbreaks_

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::stringStrings
- Protected Attributes inherited from protocols::abinitio::FragmentSampler
Size stage1_cycles_
Size stage2_cycles_
Size stage3_cycles_
Size stage4_cycles_

Detailed Description

@ detail general usage: ConstraintFragmentSampler abinitio; abinitio.init( pose ); ... while(nstruct) { abinitio.apply( pose ); }

call ConstraintFragmentSampler::register_options() before core::init::init to add relevant options to the applications help

, with the following stages, all of which uses a different ScoreFunction based on the cen_std.wts in minirosetta_database:

The class implements the basic abinito approach as known from rosetta++. We tried to set this up, such that behaviour of the protocol can be changed in many different ways ( see, e.g., FoldConstraints ). To be able to change the behaviour of the protocol easily the class-apply function and methods called therein (e.g., prepare_XXX() / do_XXX_cycles() ) should not directly change moves or trials. A reference to the currently used score-function should be obtained by mc().score_function() ...

Behaviour can be changed in the following ways:

use non-classic FragmentMover –> eg. not uniformly sampled fragments, but using some weighting –> large and small moves doesn't have to be 3mers and 9mers... use other movers... —> or other fragets for the "convenience constructor" use custom trial classes –> overload update_moves()

change sampling behaviour: overload prepare_XXX() methods: these are called before the cycling for a certain stage begins overload do_stageX_cycles() : the actual loops over trial-moves ...

change scoring functions: overload set_default_scores() weight-changes effective for all stages: set_score_weight()

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::abinitio::ConstraintFragmentSampler::ConstraintFragmentSampler ( topology_broker::TopologyBrokerOP  broker)

This constructor does not work – Fix it before using it.

large (stage1/stage2) small(stage2/stage3/stage4) smooth_small ( stage3/stage4)

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

Referenced by clone().

Member Function Documentation

void protocols::abinitio::ConstraintFragmentSampler::apply ( core::pose::Pose pose)
moves::MoverOP protocols::abinitio::ConstraintFragmentSampler::clone ( ) const

ConstraintFragmentSampler has virtual functions... use this to obtain a new instance.

Reimplemented from protocols::abinitio::FragmentSampler.

References ConstraintFragmentSampler().

Referenced by set_max_seq_sep().

constraints_additional::MaxSeqSepConstraintSet const& protocols::abinitio::ConstraintFragmentSampler::constraints ( )

References constraints_.

void protocols::abinitio::ConstraintFragmentSampler::do_stage1_cycles ( core::pose::Pose pose)
Real protocols::abinitio::ConstraintFragmentSampler::evaluate_constraint_energy ( core::pose::Pose pose,
core::scoring::ScoreFunction const &  scfxn 
) const
string protocols::abinitio::ConstraintFragmentSampler::get_name ( ) const

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

Reimplemented from protocols::abinitio::FragmentSampler.

core::Real protocols::abinitio::ConstraintFragmentSampler::max_seq_sep_fudge ( ) const

References max_seq_sep_fudge_.

void protocols::abinitio::ConstraintFragmentSampler::max_seq_sep_fudge ( core::Real  setting)

References max_seq_sep_fudge_.

void protocols::abinitio::ConstraintFragmentSampler::prepare_loop_in_stage3 ( core::pose::Pose pose,
Size  loop_iteration,
Size  total_iterations 
void protocols::abinitio::ConstraintFragmentSampler::prepare_loop_in_stage4 ( core::pose::Pose pose,
Size  loop_iteration,
Size  total_iterations 
void protocols::abinitio::ConstraintFragmentSampler::prepare_stage1 ( core::pose::Pose pose)
void protocols::abinitio::ConstraintFragmentSampler::prepare_stage2 ( core::pose::Pose pose)
void protocols::abinitio::ConstraintFragmentSampler::register_options ( )
void protocols::abinitio::ConstraintFragmentSampler::replace_scorefxn ( core::pose::Pose pose,
StageID  stage,
core::Real  intra_stage_progress 
void protocols::abinitio::ConstraintFragmentSampler::set_constraint_weight ( core::Real  setting)
void protocols::abinitio::ConstraintFragmentSampler::set_defaults ( )
void protocols::abinitio::ConstraintFragmentSampler::set_max_seq_sep ( core::pose::Pose pose,
core::Size  setting 
void protocols::abinitio::ConstraintFragmentSampler::set_seq_sep_stage1 ( core::Real  setting)

References seq_sep_stage1_.

void protocols::abinitio::ConstraintFragmentSampler::set_seq_sep_stage3 ( core::Real  setting)

References seq_sep_stage3_.

void protocols::abinitio::ConstraintFragmentSampler::set_show_viol_level ( core::Size  setting)

References show_viol_level_.

Size protocols::abinitio::ConstraintFragmentSampler::total_res ( core::pose::Pose const &  pose) const

Member Data Documentation

bool protocols::abinitio::ConstraintFragmentSampler::bMinTrial_
bool protocols::abinitio::ConstraintFragmentSampler::bNoRecoverLowAtSwitch_

Referenced by set_defaults(), and set_max_seq_sep().

bool protocols::abinitio::ConstraintFragmentSampler::bOverlapChainbreaks_

Referenced by replace_scorefxn(), and set_defaults().

bool protocols::abinitio::ConstraintFragmentSampler::bRampChainbreaks_

Referenced by replace_scorefxn(), and set_defaults().

bool protocols::abinitio::ConstraintFragmentSampler::bRampCoordConstraints_

Referenced by replace_scorefxn(), and set_defaults().

bool protocols::abinitio::ConstraintFragmentSampler::bSkipOnNoViolation_

Referenced by do_stage1_cycles(), and set_defaults().

core::Real protocols::abinitio::ConstraintFragmentSampler::constraint_weight_

Referenced by set_constraint_weight().

constraints_additional::MaxSeqSepConstraintSetOP protocols::abinitio::ConstraintFragmentSampler::constraints_
core::Real protocols::abinitio::ConstraintFragmentSampler::max_seq_sep_fudge_
core::Real protocols::abinitio::ConstraintFragmentSampler::seq_sep_stage1_
core::Real protocols::abinitio::ConstraintFragmentSampler::seq_sep_stage3_
core::Real protocols::abinitio::ConstraintFragmentSampler::seq_sep_stage4_

Referenced by replace_scorefxn(), and set_defaults().

Size protocols::abinitio::ConstraintFragmentSampler::show_viol_level_

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