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protocols::forge::remodel::RemodelMover Class Reference

#include <RemodelMover.hh>

Inheritance diagram for protocols::forge::remodel::RemodelMover:
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Collaboration diagram for protocols::forge::remodel::RemodelMover:
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Classes

struct  instruction_flags
 

Public Types

typedef std::string String
 
typedef core::Real Real
 
typedef core::Size Size
 
typedef
core::pack::task::TaskFactoryOP 
TaskFactoryOP
 
typedef core::pose::Pose Pose
 
typedef
core::scoring::ScoreFunction 
ScoreFunction
 
typedef
core::scoring::ScoreFunctionOP 
ScoreFunctionOP
 
typedef
protocols::forge::build::BuildInstructionOP 
BuildInstructionOP
 
typedef
protocols::forge::build::BuildManager 
BuildManager
 
typedef
protocols::forge::build::BuildManager::Original2Modified 
Original2Modified
 
typedef
protocols::forge::build::Interval 
Interval
 
typedef protocols::moves::MoverOP MoverOP
 
typedef
protocols::forge::components::VarLengthBuildOP 
VarLengthBuildOP
 
typedef
protocols::forge::components::VarLengthBuild 
VarLengthBuild
 
typedef
protocols::forge::remodel::RemodelData 
RemodelData
 
typedef
protocols::forge::remodel::WorkingRemodelSet 
RemodelWorkingSet
 
typedef std::pair< Interval,
String
OriginalInterval2DesignString
 A pair storing a instruction's original interval and a string denoting the sequence during design. More...
 
typedef utility::vector1
< OriginalInterval2DesignString
DesignInfo
 
typedef utility::tag::TagPtr TagPtr
 
typedef
protocols::filters::Filters_map 
Filters_map
 
typedef protocols::moves::DataMap DataMap
 
typedef
protocols::moves::Movers_map 
Movers_map
 
- 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
 

Public Member Functions

 RemodelMover ()
 default constructor More...
 
 RemodelMover (RemodelMover const &rval)
 copy constructor More...
 
virtual ~RemodelMover ()
 default destructor More...
 
virtual MoverOP clone () const
 clone this object, for parser More...
 
virtual MoverOP fresh_instance () const
 create this type of object, for parser More...
 
virtual MoverOP clone ()
 clone this object More...
 
virtual MoverOP fresh_instance ()
 create this type of object More...
 
ScoreFunction const & centroid_scorefunction () const
 the centroid level score function, default "remodel_cen" More...
 
ScoreFunction const & fullatom_scorefunction () const
 the full-atom level score function, default score12 More...
 
void max_linear_chainbreak (Real const threshold)
 add instruction to the manager of this RemodelMover (no copy) More...
 
void centroid_loop_mover_str (String const &loop_mover_str)
 the loop mover string to use during centroid build More...
 
void redesign_loop_neighborhood (bool const flag)
 redesign the neighborhood around the loop? if false, then just repacks during the design phase More...
 
void dr_cycles (Size const cycles)
 set the number of design-refine cycles to perform More...
 
void centroid_scorefunction (ScoreFunction const &sfx)
 set the centroid level score function More...
 
void centroid_scorefunction (ScoreFunctionOP const &sfx)
 set the centroid level score function More...
 
void fullatom_scorefunction (ScoreFunction const &sfx)
 set the full-atom level score function More...
 
void fullatom_scorefunction (ScoreFunctionOP const &sfx)
 set the full-atom level score function More...
 
virtual void apply (Pose &pose)
 apply defined moves to given Pose More...
 
virtual std::string get_name () const
 Each derived class must specify its name. The class name. More...
 
bool confirm_sequence (core::pose::Pose &pose)
 
virtual void parse_my_tag (TagPtr const tag, DataMap &data, Filters_map const &, Movers_map const &, Pose const &)
 parse xml 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 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
 

Static Public Member Functions

static String neighborhood_calc_name ()
 the name for the loops' neighborhood calculator More...
 
static String loops_buns_polar_calc_name ()
 the name for the loops' buried unsatisfied polars calculator More...
 
static String neighborhood_buns_polar_calc_name ()
 the name for the loops' neighborhood buried unsatisfied polars calculator More...
 
- 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...
 

Private Types

typedef protocols::moves::Mover Super
 

Private Member Functions

RemodelMoveroperator= (RemodelMover const &rval)
 copy assignment More...
 
void register_user_options ()
 
bool centroid_build (Pose &pose, protocols::forge::build::BuildManager &manager)
 
bool centroid_build (Pose &pose)
 run the centroid level build stage More...
 
bool design_refine_seq_relax (Pose &pose, RemodelDesignMover &designMover)
 
bool design_refine (Pose &pose, RemodelDesignMover &designMover)
 run the design-refine stage More...
 
TaskFactoryOP generic_taskfactory ()
 return a TaskFactory useable as a starting point for either design or refinement More...
 
void process_continuous_design_string (Interval const &original_interval, String const &design_str, Original2Modified const &original2modified_interval_endpoints, TaskFactoryOP design_tf)
 process a continuous design string, adding appropriate operations to the TaskFactory More...
 
void process_insert_design_string (Interval const &original_interval, String const &design_str, Original2Modified const &original2modified_interval_endpoints, TaskFactoryOP design_tf)
 process a design string containing an insert, adding appropriate operations to the TaskFactory More...
 

Static Private Member Functions

static utility::vector1< bool >
const & 
allowed_surface_aa ()
 return a boolean vector specifying allowed a.a. when designing on the surface More...
 

Private Attributes

BuildManager manager_
 the BuildManager More...
 
Pose native_pose_
 
RemodelData remodel_data_
 holds all the blueprint info, contains build manager More...
 
RemodelWorkingSet working_model_
 working set holds all the modified index that is required for the remodeling task More...
 
DesignInfo design_info_
 Stores instructions' original interval and a string denoting the sequence during design. More...
 
Real max_linear_chainbreak_
 use sequence biased fragments when building the loop? (default false) More...
 
String centroid_loop_mover_str_
 the loop mover string to use during centroid build (default "RemodelLoopMover") More...
 
bool redesign_loop_neighborhood_
 redesign the neighborhood around the loop? if false, then just repacks during the design phase (default true) More...
 
Size dr_cycles_
 name of the resfile to use during design-refine; empty string implies no resfile String resfile_; More...
 
ScoreFunctionOP centroid_sfx_
 the centroid scorefunction to use, default "remodel_cen" More...
 
ScoreFunctionOP fullatom_sfx_
 the full-atom scorefunction to use, default score12 More...
 
String blueprint_
 
VarLengthBuildOP vlb_
 VLB for centroid_build. More...
 

Additional Inherited Members

- 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...
 

Detailed Description

Definition at line 52 of file RemodelMover.hh.

Member Typedef Documentation

Definition at line 73 of file RemodelMover.hh.

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Definition at line 75 of file RemodelMover.hh.

A pair storing a instruction's original interval and a string denoting the sequence during design.

Remarks
This is only for instructions such as SegmentRebuild or SegmentInsert. Non-applicable instructions will not have any data stored here.

Definition at line 88 of file RemodelMover.hh.

Definition at line 69 of file RemodelMover.hh.

Definition at line 66 of file RemodelMover.hh.

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Definition at line 78 of file RemodelMover.hh.

Constructor & Destructor Documentation

protocols::forge::remodel::RemodelMover::RemodelMover ( )
protocols::forge::remodel::RemodelMover::RemodelMover ( RemodelMover const &  rval)

copy constructor

Definition at line 219 of file RemodelMover.cc.

References vlb_.

protocols::forge::remodel::RemodelMover::~RemodelMover ( )
virtual

default destructor

Definition at line 242 of file RemodelMover.cc.

Member Function Documentation

utility::vector1< bool > const & protocols::forge::remodel::RemodelMover::allowed_surface_aa ( )
staticprivate

return a boolean vector specifying allowed a.a. when designing on the surface

Definition at line 1735 of file RemodelMover.cc.

References core::chemical::aa_from_oneletter_code().

Referenced by process_continuous_design_string(), and process_insert_design_string().

void protocols::forge::remodel::RemodelMover::apply ( Pose pose)
virtual

apply defined moves to given Pose

Implements protocols::moves::Mover.

Definition at line 338 of file RemodelMover.cc.

References protocols::viewer::add_conformation_viewer(), protocols::simple_moves::symmetry::SetupNCSMover::add_group(), protocols::simple_filters::ScoreTypeFilter::apply(), protocols::simple_moves::symmetry::SetupForSymmetryMover::apply(), protocols::simple_moves::symmetry::SetupNCSMover::apply(), protocols::forge::remodel::RemodelAccumulator::apply(), protocols::forge::remodel::RemodelDesignMover::apply(), core::scoring::atom_pair_constraint, protocols::forge::remodel::RemodelData::blueprint, blueprint_, core::scoring::cart_bonded_angle, core::scoring::cart_bonded_length, core::scoring::cart_bonded_torsion, core::scoring::cen_hb, core::chemical::CENTROID, centroid_build(), centroid_sfx_, protocols::forge::remodel::RemodelAccumulator::cluster_switch(), protocols::forge::remodel::RemodelAccumulator::clustered_best_poses(), protocols::simple_filters::ScoreTypeFilter::compute(), confirm_sequence(), core::pose::Pose::conformation(), protocols::forge::remodel::RemodelAccumulator::contents_in_pose_store(), core::conformation::ResidueFactory::create_residue(), core::scoring::ScoreFunctionFactory::create_score_function(), core::id::D, core::conformation::Conformation::delete_residue_slow(), design_refine(), design_refine_seq_relax(), core::scoring::dihedral_constraint, core::sequence::end, core::pose::datacache::CacheableObserverType::ENZDES_OBSERVER, core::chemical::FA_STANDARD, protocols::moves::FAIL_DO_NOT_RETRY, protocols::moves::FAIL_RETRY, protocols::forge::remodel::RemodelDesignMover::find_disulfides_in_the_neighborhood(), core::pose::Pose::fold_tree(), fullatom_sfx_, protocols::toolbox::match_enzdes_util::get_enzdes_observer(), core::scoring::hbond_lr_bb, core::scoring::hbond_sr_bb, core::conformation::Conformation::insert_ideal_geometry_at_polymer_bond(), loops_buns_polar_calc_name(), protocols::forge::remodel::RemodelDesignMover::make_disulfide(), manager_, core::pose::Pose::metric(), protocols::forge::build::BuildManager::movemap(), protocols::moves::MS_SUCCESS, core::pose::Pose::n_residue(), core::chemical::ResidueTypeSet::name_map(), native_pose_, protocols::forge::remodel::RemodelData::natro_movemap_, neighborhood_buns_polar_calc_name(), neighborhood_calc_name(), core::conformation::Residue::nheavyatoms(), core::pose::Pose::observer_cache(), core::scoring::omega, core::pose::Pose::omega(), core::pose::Pose::pdb_info(), core::pose::Pose::phi(), core::pose::Pose::psi(), protocols::forge::remodel::RemodelAccumulator::recover_checkpoint(), remodel_data_, core::pose::Pose::remove_constraints(), core::pose::renumber_pdbinfo_based_on_conf_chains(), core::kinematics::FoldTree::reorder(), core::scoring::res_type_constraint, core::scoring::res_type_linking_constraint, core::pose::Pose::residue(), core::conformation::Residue::residue_type_set(), core::conformation::Conformation::safely_append_polymer_residue_after_seqpos(), core::scoring::SCORE12_PATCH, protocols::forge::remodel::RemodelDesignMover::scorefunction(), protocols::forge::remodel::RemodelData::sequence, core::pose::datacache::ObserverCache::set(), protocols::moves::Mover::set_last_move_status(), core::pose::Pose::set_omega(), core::pose::Pose::set_phi(), core::pose::Pose::set_psi(), protocols::forge::remodel::RemodelDesignMover::set_state(), core::scoring::STANDARD_WTS, core::util::switch_to_residue_type_set(), core::id::THETA, core::pose::Pose::total_residue(), core::scoring::total_score, protocols::forge::remodel::TR(), protocols::forge::build::BuildManager::union_of_intervals_containing_undefined_positions(), working_model_, and protocols::forge::remodel::RemodelAccumulator::write_checkpoint().

bool protocols::forge::remodel::RemodelMover::centroid_build ( Pose pose,
protocols::forge::build::BuildManager manager 
)
private

Definition at line 1011 of file RemodelMover.cc.

References manager_, and protocols::forge::remodel::TR().

Referenced by apply().

bool protocols::forge::remodel::RemodelMover::centroid_build ( Pose pose)
private
void protocols::forge::remodel::RemodelMover::centroid_loop_mover_str ( String const &  loop_mover_str)
inline

the loop mover string to use during centroid build

Remarks
set to either a string the create_loop_mover() LoopMoverFactory recognizes or the "RemodelLoopMover"

Definition at line 257 of file RemodelMover.hh.

References centroid_loop_mover_str_.

RemodelMover::ScoreFunction const & protocols::forge::remodel::RemodelMover::centroid_scorefunction ( ) const

the centroid level score function, default "remodel_cen"

Definition at line 269 of file RemodelMover.cc.

References centroid_sfx_.

void protocols::forge::remodel::RemodelMover::centroid_scorefunction ( ScoreFunction const &  sfx)

set the centroid level score function

add instruction to the manager of this RemodelMover (no copy)

Parameters
[in]biBuildInstruction
[in]aa_during_design_refineThe allowed amino acid sequence during design. Only applicable to BuildInstructions like SegmentRebuild and SegmentInsert. Make sure the length of this string matches up properly. Default empty string. create directed dependency between two instructions set the centroid level score function

Definition at line 314 of file RemodelMover.cc.

References centroid_sfx_, and core::scoring::ScoreFunction::clone().

void protocols::forge::remodel::RemodelMover::centroid_scorefunction ( ScoreFunctionOP const &  sfx)

set the centroid level score function

Definition at line 320 of file RemodelMover.cc.

References centroid_sfx_.

RemodelMover::MoverOP protocols::forge::remodel::RemodelMover::clone ( ) const
virtual

clone this object, for parser

clone for parser

Reimplemented from protocols::moves::Mover.

Definition at line 246 of file RemodelMover.cc.

References RemodelMover().

RemodelMover::MoverOP protocols::forge::remodel::RemodelMover::clone ( )
virtual

clone this object

Definition at line 258 of file RemodelMover.cc.

References RemodelMover().

bool protocols::forge::remodel::RemodelMover::confirm_sequence ( core::pose::Pose pose)
bool protocols::forge::remodel::RemodelMover::design_refine ( Pose pose,
RemodelDesignMover designMover 
)
private

run the design-refine stage

Returns
currently always true

Definition at line 1324 of file RemodelMover.cc.

References core::pose::annotated_to_oneletter_sequence(), protocols::loops::loop_mover::refine::LoopMover_Refine_KIC::apply(), protocols::forge::remodel::RemodelDesignMover::apply(), core::scoring::atom_pair_constraint, core::pack::dunbrack::c, core::scoring::Energies::clear(), core::scoring::ScoreFunctionFactory::create_score_function(), core::scoring::dihedral_constraint, dr_cycles_, core::pose::Pose::energies(), core::pose::Pose::fold_tree(), protocols::loops::fold_tree_from_loops(), generic_taskfactory(), core::kinematics::MoveMap::get_chi(), protocols::forge::build::BuildManager::intervals_containing_undefined_positions(), protocols::forge::methods::intervals_to_loops(), core::conformation::Residue::is_DNA(), protocols::forge::methods::linear_chainbreak(), core::scoring::linear_chainbreak, manager_, max_linear_chainbreak_, protocols::forge::build::BuildManager::movemap(), protocols::forge::remodel::RemodelData::natro_movemap_, neighborhood_calc_name(), protocols::forge::build::BuildManager::original2modified_interval_endpoints(), remodel_data_, core::util::remove_cutpoint_variants(), protocols::loops::remove_cutpoint_variants(), core::pose::Pose::residue(), core::scoring::SCORE12_PATCH, core::kinematics::MoveMap::set_bb(), core::kinematics::MoveMap::set_chi(), protocols::forge::remodel::RemodelDesignMover::set_state(), core::scoring::STANDARD_WTS, core::pose::Pose::total_residue(), and protocols::forge::remodel::TR().

Referenced by apply().

bool protocols::forge::remodel::RemodelMover::design_refine_seq_relax ( Pose pose,
RemodelDesignMover designMover 
)
private
void protocols::forge::remodel::RemodelMover::dr_cycles ( Size const  cycles)
inline

set the number of design-refine cycles to perform

Remarks
set this to 0 to skip design-refine

Definition at line 280 of file RemodelMover.hh.

References dr_cycles_.

RemodelMover::MoverOP protocols::forge::remodel::RemodelMover::fresh_instance ( ) const
virtual

create this type of object, for parser

fresh instance for parser

Reimplemented from protocols::moves::Mover.

Definition at line 252 of file RemodelMover.cc.

References RemodelMover().

RemodelMover::MoverOP protocols::forge::remodel::RemodelMover::fresh_instance ( )
virtual

create this type of object

Definition at line 264 of file RemodelMover.cc.

References RemodelMover().

RemodelMover::ScoreFunction const & protocols::forge::remodel::RemodelMover::fullatom_scorefunction ( ) const

the full-atom level score function, default score12

Definition at line 275 of file RemodelMover.cc.

References fullatom_sfx_.

void protocols::forge::remodel::RemodelMover::fullatom_scorefunction ( ScoreFunction const &  sfx)

set the full-atom level score function

Definition at line 326 of file RemodelMover.cc.

References core::scoring::ScoreFunction::clone(), and fullatom_sfx_.

void protocols::forge::remodel::RemodelMover::fullatom_scorefunction ( ScoreFunctionOP const &  sfx)

set the full-atom level score function

Definition at line 332 of file RemodelMover.cc.

References fullatom_sfx_.

RemodelMover::TaskFactoryOP protocols::forge::remodel::RemodelMover::generic_taskfactory ( )
private

return a TaskFactory useable as a starting point for either design or refinement

Definition at line 1610 of file RemodelMover.cc.

Referenced by confirm_sequence(), and design_refine().

std::string protocols::forge::remodel::RemodelMover::get_name ( ) const
virtual

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

Implements protocols::moves::Mover.

Definition at line 1007 of file RemodelMover.cc.

static String protocols::forge::remodel::RemodelMover::loops_buns_polar_calc_name ( )
inlinestatic

the name for the loops' buried unsatisfied polars calculator

Definition at line 316 of file RemodelMover.hh.

Referenced by apply().

void protocols::forge::remodel::RemodelMover::max_linear_chainbreak ( Real const  threshold)
inline

add instruction to the manager of this RemodelMover (no copy)

Parameters
[in]biBuildInstruction
[in]aa_during_design_refineThe allowed amino acid sequence during design. Only applicable to BuildInstructions like SegmentRebuild and SegmentInsert. Make sure the length of this string matches up properly, and remember to use any special characters, e.g. the insertion character for SegmentInsert the maximum allowed linear chainbreak

Definition at line 248 of file RemodelMover.hh.

References max_linear_chainbreak_.

static String protocols::forge::remodel::RemodelMover::neighborhood_buns_polar_calc_name ( )
inlinestatic

the name for the loops' neighborhood buried unsatisfied polars calculator

Definition at line 325 of file RemodelMover.hh.

Referenced by apply().

static String protocols::forge::remodel::RemodelMover::neighborhood_calc_name ( )
inlinestatic

the name for the loops' neighborhood calculator

Definition at line 307 of file RemodelMover.hh.

Referenced by apply(), confirm_sequence(), and design_refine().

RemodelMover& protocols::forge::remodel::RemodelMover::operator= ( RemodelMover const &  rval)
private

copy assignment

Remarks
Mover base class prevents this from working properly...
void protocols::forge::remodel::RemodelMover::parse_my_tag ( TagPtr const  tag,
DataMap data,
Filters_map const &  ,
Movers_map const &  ,
Pose const &   
)
virtual

parse xml

Reimplemented from protocols::moves::Mover.

Definition at line 1750 of file RemodelMover.cc.

References blueprint_.

void protocols::forge::remodel::RemodelMover::process_continuous_design_string ( Interval const &  original_interval,
String const &  design_str,
Original2Modified const &  original2modified_interval_endpoints,
TaskFactoryOP  design_tf 
)
private

process a continuous design string, adding appropriate operations to the TaskFactory

Definition at line 1641 of file RemodelMover.cc.

References core::chemical::aa_from_oneletter_code(), allowed_surface_aa(), and protocols::forge::build::Interval::left.

void protocols::forge::remodel::RemodelMover::process_insert_design_string ( Interval const &  original_interval,
String const &  design_str,
Original2Modified const &  original2modified_interval_endpoints,
TaskFactoryOP  design_tf 
)
private

process a design string containing an insert, adding appropriate operations to the TaskFactory

Definition at line 1674 of file RemodelMover.cc.

References core::chemical::aa_from_oneletter_code(), allowed_surface_aa(), protocols::forge::build::Interval::left, protocols::forge::build::Interval::length(), and protocols::forge::build::Interval::right.

void protocols::forge::remodel::RemodelMover::redesign_loop_neighborhood ( bool const  flag)
inline

redesign the neighborhood around the loop? if false, then just repacks during the design phase

Definition at line 265 of file RemodelMover.hh.

References redesign_loop_neighborhood_.

void protocols::forge::remodel::RemodelMover::register_user_options ( )
private

Member Data Documentation

String protocols::forge::remodel::RemodelMover::blueprint_
private

Definition at line 467 of file RemodelMover.hh.

Referenced by apply(), and parse_my_tag().

String protocols::forge::remodel::RemodelMover::centroid_loop_mover_str_
private

the loop mover string to use during centroid build (default "RemodelLoopMover")

Remarks
set to either a string the create_loop_mover() LoopMoverFactory recognizes or the "RemodelLoopMover"

Definition at line 441 of file RemodelMover.hh.

Referenced by centroid_build(), and centroid_loop_mover_str().

ScoreFunctionOP protocols::forge::remodel::RemodelMover::centroid_sfx_
private

the centroid scorefunction to use, default "remodel_cen"

Definition at line 459 of file RemodelMover.hh.

Referenced by apply(), centroid_build(), centroid_scorefunction(), and register_user_options().

DesignInfo protocols::forge::remodel::RemodelMover::design_info_
private

Stores instructions' original interval and a string denoting the sequence during design.

Remarks
This is only for instructions such as SegmentRebuild or SegmentInsert. Non-applicable instructions will not have any data stored here.

Definition at line 426 of file RemodelMover.hh.

Size protocols::forge::remodel::RemodelMover::dr_cycles_
private

name of the resfile to use during design-refine; empty string implies no resfile String resfile_;

the number of design-refine cycles to perform, default 3

Definition at line 455 of file RemodelMover.hh.

Referenced by design_refine(), design_refine_seq_relax(), and dr_cycles().

ScoreFunctionOP protocols::forge::remodel::RemodelMover::fullatom_sfx_
private

the full-atom scorefunction to use, default score12

Definition at line 463 of file RemodelMover.hh.

Referenced by apply(), confirm_sequence(), fullatom_scorefunction(), and RemodelMover().

BuildManager protocols::forge::remodel::RemodelMover::manager_
private

the BuildManager

Definition at line 409 of file RemodelMover.hh.

Referenced by apply(), centroid_build(), confirm_sequence(), design_refine(), and design_refine_seq_relax().

Real protocols::forge::remodel::RemodelMover::max_linear_chainbreak_
private

use sequence biased fragments when building the loop? (default false)

bool use_sequence_bias_; the maximum allowed linear chainbreak (default 0.07)

Definition at line 434 of file RemodelMover.hh.

Referenced by centroid_build(), design_refine(), and max_linear_chainbreak().

Pose protocols::forge::remodel::RemodelMover::native_pose_
private

Definition at line 411 of file RemodelMover.hh.

Referenced by apply(), and confirm_sequence().

bool protocols::forge::remodel::RemodelMover::redesign_loop_neighborhood_
private

redesign the neighborhood around the loop? if false, then just repacks during the design phase (default true)

Definition at line 446 of file RemodelMover.hh.

Referenced by redesign_loop_neighborhood().

RemodelData protocols::forge::remodel::RemodelMover::remodel_data_
private

holds all the blueprint info, contains build manager

Definition at line 414 of file RemodelMover.hh.

Referenced by apply(), centroid_build(), confirm_sequence(), and design_refine().

VarLengthBuildOP protocols::forge::remodel::RemodelMover::vlb_
private

VLB for centroid_build.

Remarks
Store it here instead of re-instantiation each centroid_build() call so fragment caching works.
Warning
Remember to set this to null if the BuildManager changes.

Definition at line 524 of file RemodelMover.hh.

Referenced by centroid_build(), and RemodelMover().

RemodelWorkingSet protocols::forge::remodel::RemodelMover::working_model_
private

working set holds all the modified index that is required for the remodeling task

Definition at line 418 of file RemodelMover.hh.

Referenced by apply(), and centroid_build().


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