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protocols::protein_interface_design::movers::BackrubDDMover Class Reference

#include <BackrubDDMover.hh>

Inheritance diagram for protocols::protein_interface_design::movers::BackrubDDMover:
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Collaboration diagram for protocols::protein_interface_design::movers::BackrubDDMover:
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Public Types

typedef
core::scoring::ScoreFunctionCOP 
ScoreFunctionCOP
 
typedef
core::scoring::ScoreFunctionOP 
ScoreFunctionOP
 
typedef core::pose::Pose Pose
 

Public Member Functions

 BackrubDDMover ()
 
 BackrubDDMover (ScoreFunctionCOP scorefxn, bool const backrub_partner1, bool const backrub_partner2, core::Real const interface_distance_cutoff, core::Size const backrub_moves, core::Real const mc_kt, core::Real const sidechain_move_prob, std::vector< core::Size > const &residues)
 
void apply (Pose &pose)
 a dummy apply so that instantiation of this baseclass would be possible. More...
 
virtual std::string get_name () const
 Each derived class must specify its name. The class name. More...
 
protocols::moves::MoverOP clone () const
 clone has to be overridden only if clone invocation is expected. More...
 
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). More...
 
virtual ~BackrubDDMover ()
 
- Public Member Functions inherited from protocols::simple_moves::DesignRepackMover
 DesignRepackMover ()
 
 DesignRepackMover (std::string const name)
 
void setup_packer_and_movemap (core::pose::Pose const &pose)
 
void min_rb (utility::vector1< bool > const min_rb)
 
void min_rb (bool const min_rb)
 in most cases, there would only be one rb dof making it useful to have a non-vector accessor to min_rb_. However, if the pose has multiple jumps, setting min_rb_ in this way might cause trouble in other parts of the code. More...
 
utility::vector1< bool > const & min_rb () const
 
bool min_rb_set () const
 
void min_sc (utility::vector1< bool > const &min_sc)
 
utility::vector1< bool > const & min_sc () const
 
bool min_sc_set () const
 
void min_bb (utility::vector1< bool > const &min_bb)
 
utility::vector1< bool > const & min_bb () const
 
bool min_bb_set () const
 
bool optimize_foldtree () const
 
void optimize_foldtree (bool const opt)
 
void prevent_repacking (utility::vector1< core::Size > const p)
 
utility::vector1< core::Size >
const & 
prevent_repacking () const
 
void restrict_to_repacking (utility::vector1< core::Size > const p)
 
utility::vector1< core::Size >
const & 
restrict_to_repacking () const
 
void design (bool const des)
 
bool design () const
 
void set_scorefxn_repack (core::scoring::ScoreFunctionCOP scorefxn)
 
void set_scorefxn_minimize (core::scoring::ScoreFunctionCOP scorefxn)
 
core::scoring::ScoreFunctionOP scorefxn_repack () const
 
core::scoring::ScoreFunctionOP scorefxn_minimize () const
 
core::pack::task::PackerTaskCOP task () const
 
core::pack::task::PackerTaskOPtask ()
 
void clear_task ()
 after fiddling with a task from outside this mover, clear it, or else, on the next iteration through the mover the changes will be remembered More...
 
void clear_task_factory ()
 
void use_preset_task (bool const bt)
 
bool use_preset_task () const
 
void task_factory (core::pack::task::TaskFactoryOP p)
 
core::pack::task::TaskFactoryOPtask_factory ()
 
core::pack::task::TaskFactoryOP task_factory () const
 
virtual ~DesignRepackMover ()
 
- 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
 
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)
 
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...
 
void set_current_job (protocols::jobdist::BasicJobCOP job)
 
jobdist::BasicJobCOP get_current_job () const
 

Protected Member Functions

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. More...
 

Private Attributes

bool backrub_partner1_
 
bool backrub_partner2_
 
core::Real interface_distance_cutoff_
 
core::Size backrub_moves_
 
core::Real mc_kt_
 
core::Real sidechain_move_prob_
 
core::Real small_move_prob_
 
core::Real bbg_move_prob_
 
std::vector< core::Sizeresidues_
 

Additional Inherited Members

- 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 Attributes inherited from protocols::simple_moves::DesignRepackMover
core::scoring::ScoreFunctionOP scorefxn_repack_
 
core::scoring::ScoreFunctionOP scorefxn_minimize_
 
bool repack_partner1_
 
bool repack_partner2_
 
bool design_partner1_
 
bool design_partner2_
 
utility::vector1< boolmin_sc_
 
utility::vector1< boolcurr_min_sc_
 
utility::vector1< boolmin_rb_
 
utility::vector1< boolmin_bb_
 
utility::vector1< boolcurr_min_bb_
 
utility::vector1< boolcurr_min_rb_
 
bool min_rb_set_
 
bool min_sc_set_
 
bool min_bb_set_
 
utility::vector1< core::Sizetarget_residues_
 
core::Real interface_distance_cutoff_
 
bool repack_non_ala_
 
bool optimize_foldtree_
 
bool automatic_repacking_definition_
 
core::pack::task::PackerTaskOP task_
 
bool use_preset_task_
 
utility::vector1< boolallowed_aas_
 
utility::vector1< core::Sizeprevent_repacking_
 
utility::vector1< core::Sizerestrict_to_repacking_
 
core::pack::task::TaskFactoryOP task_factory_
 
bool symmetry_
 

Member Typedef Documentation

Constructor & Destructor Documentation

protocols::protein_interface_design::movers::BackrubDDMover::BackrubDDMover ( )

References residues_.

protocols::protein_interface_design::movers::BackrubDDMover::BackrubDDMover ( ScoreFunctionCOP  scorefxn,
bool const  backrub_partner1,
bool const  backrub_partner2,
core::Real const  interface_distance_cutoff,
core::Size const  backrub_moves,
core::Real const  mc_kt,
core::Real const  sidechain_move_prob,
std::vector< core::Size > const &  residues 
)
protocols::protein_interface_design::movers::BackrubDDMover::~BackrubDDMover ( )
virtual

Member Function Documentation

void protocols::protein_interface_design::movers::BackrubDDMover::apply ( Pose )
virtual

a dummy apply so that instantiation of this baseclass would be possible.

Reimplemented from protocols::simple_moves::DesignRepackMover.

References protocols::backrub::BackrubMover::add_mainchain_segments(), protocols::simple_moves::BackboneMover::apply(), protocols::backrub::BackrubMover::apply(), protocols::simple_moves::sidechain_moves::SidechainMover::apply(), protocols::simple_moves::BBG8T3AMover::apply(), protocols::moves::MonteCarlo::boltzmann(), protocols::backrub::BackrubMover::branchopt(), core::conformation::Conformation::chain_begin(), core::conformation::Conformation::chain_end(), protocols::backrub::BackrubMover::clear_segments(), core::pose::Pose::conformation(), protocols::simple_moves::BBG8T3AMover::factorA(), protocols::simple_moves::BBG8T3AMover::factorB(), core::pose::Pose::fold_tree(), core::conformation::Residue::is_protein(), protocols::moves::MonteCarlo::lowest_score_pose(), protocols::simple_moves::BBGaussianMover::movemap(), protocols::simple_moves::BackboneMover::movemap(), protocols::simple_moves::BackboneMover::nmoves(), core::conformation::Conformation::num_chains(), protocols::backrub::BackrubMover::num_segments(), protocols::backrub::BackrubMover::optimize_branch_angles(), core::kinematics::FoldTree::partition_by_jump(), protocols::branch_angle::BranchAngleOptimizer::read_database(), protocols::moves::MonteCarlo::reset(), core::pose::Pose::residue(), protocols::moves::Mover::set_input_pose(), protocols::moves::Mover::set_native_pose(), protocols::simple_moves::sidechain_moves::SidechainMover::set_prob_uniform(), protocols::simple_moves::sidechain_moves::SidechainMover::set_task_factory(), protocols::moves::MonteCarlo::show_counters(), core::io::serialization::size(), protocols::protein_interface_design::star_fold_tree(), core::kinematics::Edge::start(), core::kinematics::Edge::stop(), core::pose::Pose::total_residue(), protocols::moves::Mover::type(), and protocols::branch_angle::BranchAngleOptimizer::write_database().

Referenced by protocols::enzdes::EnzRepackMinimize::apply().

protocols::moves::MoverOP protocols::protein_interface_design::movers::BackrubDDMover::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.

Implements protocols::simple_moves::DesignRepackMover.

protocols::moves::MoverOP protocols::protein_interface_design::movers::BackrubDDMover::fresh_instance ( ) const
inlinevirtual

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.

Implements protocols::simple_moves::DesignRepackMover.

std::string protocols::protein_interface_design::movers::BackrubDDMover::get_name ( ) const
virtual

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

Reimplemented from protocols::simple_moves::DesignRepackMover.

References protocols::protein_interface_design::movers::BackrubDDMoverCreator::mover_name().

void protocols::protein_interface_design::movers::BackrubDDMover::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 
)
protectedvirtual

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 stop executions. This, however, calls attention to the lack of this method, which could be due to something as silly as a wrong parameters definition.

Reimplemented from protocols::simple_moves::DesignRepackMover.

References core::scoring::methods::EnergyMethodOptions::bond_angle_central_atoms_to_score(), core::sequence::end, protocols::moves::DataMap::get(), core::pose::get_resnum(), core::scoring::mm_bend, core::pose::parse_resnum(), protocols::rosetta_scripts::parse_task_operations(), and core::pose::Pose::total_residue().

Member Data Documentation

core::Size protocols::protein_interface_design::movers::BackrubDDMover::backrub_moves_
private
bool protocols::protein_interface_design::movers::BackrubDDMover::backrub_partner1_
private
bool protocols::protein_interface_design::movers::BackrubDDMover::backrub_partner2_
private
core::Real protocols::protein_interface_design::movers::BackrubDDMover::bbg_move_prob_
private
core::Real protocols::protein_interface_design::movers::BackrubDDMover::interface_distance_cutoff_
private
core::Real protocols::protein_interface_design::movers::BackrubDDMover::mc_kt_
private
std::vector< core::Size > protocols::protein_interface_design::movers::BackrubDDMover::residues_
private

Referenced by BackrubDDMover().

core::Real protocols::protein_interface_design::movers::BackrubDDMover::sidechain_move_prob_
private
core::Real protocols::protein_interface_design::movers::BackrubDDMover::small_move_prob_
private

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