Rosetta Protocols  2014.35
Public Member Functions | Private Member Functions | Private Attributes | List of all members
protocols::antibody::GraftedStemOptimizer Class Reference

Grafts only one CDR onto a framework. More...

#include <GraftedStemOptimizer.hh>

Public Member Functions

 GraftedStemOptimizer (CDRNameEnum const &cdr_name, AntibodyInfoOP antibody_info)
 
 ~GraftedStemOptimizer ()
 
virtual void apply (pose::Pose &pose)
 
virtual std::string get_name () const
 Each derived class must specify its name. The class name. More...
 
void enable_benchmark_mode (bool const &setting)
 enable benchmark mode More...
 
void set_scorefxn (core::scoring::ScoreFunctionOP setting)
 users can pass their own scorefunction, foldtree, movemap, and taskfactory More...
 
void set_deep_optimization (bool const &setting)
 deep optimization will do small_share_ccd More...
 
kinematics::FoldTreeOP get_N_C_stems_foldtree (pose::Pose const &pose) const
 
kinematics::FoldTreeOP get_Nstem_foldtree (pose::Pose const &pose) const
 
kinematics::FoldTreeOP get_Cstem_foldtree (pose::Pose const &pose) const
 
kinematics::MoveMapOP get_stem_movemap (pose::Pose const &pose, std::string const &type, bool const &include_nb_sc=false) const
 
pack::task::TaskFactoryOP get_stem_taskfactory (pose::Pose &pose, std::string const &type, bool const &include_nb_sc=false) const
 
void set_stem_size (Size const &setting)
 stem that was replaced by the extra reesidues at the end of the loop terminus. Default is "2" More...
 
 GraftedStemOptimizer (GraftedStemOptimizer const &rhs)
 copy ctor More...
 
GraftedStemOptimizeroperator= (GraftedStemOptimizer const &rhs)
 assignment operator 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
 
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 MoverOP clone () const
 Return a clone of the Mover object. More...
 
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...
 

Private Member Functions

void init ()
 
void setup_protocol (pose::Pose &pose)
 
void initForEqualOperatorAndCopyConstructor (GraftedStemOptimizer &lhs, GraftedStemOptimizer const &rhs)
 

Private Attributes

Size stem_size_
 
CDRNameEnum cdr_name_
 
AntibodyInfoOP ab_info_
 
bool benchmark_
 
loops::LoopOP cdr_loop_
 
core::scoring::ScoreFunctionOP scorefxn_
 
moves::MonteCarloOP mc_
 
moves::SequenceMoverOP optimize_stems_
 
bool deep_optimization_
 

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
protocols::filters::Filters_map 
Filters_map
 
typedef std::list< std::stringStrings
 
- 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 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

Grafts only one CDR onto a framework.

Constructor & Destructor Documentation

protocols::antibody::GraftedStemOptimizer::GraftedStemOptimizer ( CDRNameEnum const &  cdr_name,
AntibodyInfoOP  antibody_info 
)

References ab_info_, cdr_name_, and init().

protocols::antibody::GraftedStemOptimizer::~GraftedStemOptimizer ( )
protocols::antibody::GraftedStemOptimizer::GraftedStemOptimizer ( GraftedStemOptimizer const &  rhs)

Member Function Documentation

void protocols::antibody::GraftedStemOptimizer::apply ( pose::Pose pose)
virtual
void protocols::antibody::GraftedStemOptimizer::enable_benchmark_mode ( bool const &  setting)
inline

enable benchmark mode

kinematics::FoldTreeOP protocols::antibody::GraftedStemOptimizer::get_Cstem_foldtree ( pose::Pose const &  pose) const
kinematics::FoldTreeOP protocols::antibody::GraftedStemOptimizer::get_N_C_stems_foldtree ( pose::Pose const &  pose) const
std::string protocols::antibody::GraftedStemOptimizer::get_name ( ) const
virtual

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

Implements protocols::moves::Mover.

kinematics::FoldTreeOP protocols::antibody::GraftedStemOptimizer::get_Nstem_foldtree ( pose::Pose const &  pose) const
kinematics::MoveMapOP protocols::antibody::GraftedStemOptimizer::get_stem_movemap ( pose::Pose const &  pose,
std::string const &  type,
bool const &  include_nb_sc = false 
) const
pack::task::TaskFactoryOP protocols::antibody::GraftedStemOptimizer::get_stem_taskfactory ( pose::Pose pose,
std::string const &  type,
bool const &  include_nb_sc = false 
) const
void protocols::antibody::GraftedStemOptimizer::init ( void  )
private
void protocols::antibody::GraftedStemOptimizer::initForEqualOperatorAndCopyConstructor ( GraftedStemOptimizer lhs,
GraftedStemOptimizer const &  rhs 
)
private
GraftedStemOptimizer & protocols::antibody::GraftedStemOptimizer::operator= ( GraftedStemOptimizer const &  rhs)
void protocols::antibody::GraftedStemOptimizer::set_deep_optimization ( bool const &  setting)
inline

deep optimization will do small_share_ccd

void protocols::antibody::GraftedStemOptimizer::set_scorefxn ( core::scoring::ScoreFunctionOP  setting)

users can pass their own scorefunction, foldtree, movemap, and taskfactory

LLLLLLLLLLLLLLLLLLL#### L1-3.pdb, H1-3.pdb

..ffffffff@@ @@ffffffffff.. framework.pdb || || grafting \/ ffffffff@##LLLLLLLLLLLLLLLLLLL##@ffffffffff

      _____ set up fold tree  _____
     |     |                 |     |
     |  |  |                 |  |  |

ffffffff@|##LLLLLLLLLLLLLLLLLLL##|@ffffffffff

References scorefxn_.

void protocols::antibody::GraftedStemOptimizer::set_stem_size ( Size const &  setting)

stem that was replaced by the extra reesidues at the end of the loop terminus. Default is "2"

References exit, stem_size_, and TRG.

void protocols::antibody::GraftedStemOptimizer::setup_protocol ( pose::Pose pose)
private

Member Data Documentation

AntibodyInfoOP protocols::antibody::GraftedStemOptimizer::ab_info_
private
bool protocols::antibody::GraftedStemOptimizer::benchmark_
private
loops::LoopOP protocols::antibody::GraftedStemOptimizer::cdr_loop_
private
CDRNameEnum protocols::antibody::GraftedStemOptimizer::cdr_name_
private
bool protocols::antibody::GraftedStemOptimizer::deep_optimization_
private

Referenced by init(), and setup_protocol().

moves::MonteCarloOP protocols::antibody::GraftedStemOptimizer::mc_
private

Referenced by apply(), and init().

moves::SequenceMoverOP protocols::antibody::GraftedStemOptimizer::optimize_stems_
private

Referenced by apply(), init(), and setup_protocol().

core::scoring::ScoreFunctionOP protocols::antibody::GraftedStemOptimizer::scorefxn_
private
Size protocols::antibody::GraftedStemOptimizer::stem_size_
mutableprivate

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