Rosetta 3.4
Public Member Functions
protocols::ddg::ddGMover Class Reference

#include <ddGMover.hh>

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List of all members.

Public Member Functions

 ddGMover ()
 ddGMover (core::scoring::ScoreFunctionOP s, core::scoring::ScoreFunctionOP m, utility::vector1< core::chemical::AA > res_to_mutate)
virtual ~ddGMover ()
void neighbor_cutoff (double cutoff)
void restrict_to_nbrs (bool truefalse)
void score_function (core::scoring::ScoreFunctionOP s)
void set_minimization_score_function (core::scoring::ScoreFunctionOP s)
void num_iterations (int num)
void dump_pdbs (bool truefalse)
void debug_output (bool truefalse)
void is_interface_ddg (bool truefalse)
void wt_score_components (ObjexxFCL::FArray2D< double > wsc)
void wt_unbound_score_components (ObjexxFCL::FArray2D< double > wusc)
void mutant_score_components (ObjexxFCL::FArray2D< double > msc)
void residues_to_mutate (utility::vector1< core::chemical::AA > residues)
void set_min_cst (bool truefalse)
void set_mean (bool truefalse)
void set_min (bool truefalse)
void set_num_decoys_used_in_calculations (core::Real num_lowe_used)
core::Real neighbor_cutoff ()
bool restrict_to_nbrs ()
core::scoring::ScoreFunctionOP score_function ()
core::scoring::ScoreFunctionOP minimization_score_function ()
int num_iterations ()
bool is_interface_ddg ()
ObjexxFCL::FArray2D< double > wt_score_components ()
ObjexxFCL::FArray2D< double > wt_unbound_score_components ()
ObjexxFCL::FArray2D< double > mutant_score_components ()
utility::vector1
< core::chemical::AA
residues_to_mutate ()
utility::vector1< double > get_wt_min_score_components ()
utility::vector1< double > get_wt_averaged_score_components ()
utility::vector1< double > get_mutant_min_score_components ()
utility::vector1< double > get_mutant_averaged_score_components ()
utility::vector1< double > get_delta_energy_components ()
void get_scorefunction_header (core::scoring::ScoreFunctionOP sfxn, utility::vector1< std::string > &components)
std::string mutation_label (pose::Pose const &pose) const
double get_wt_averaged_totals ()
double get_wt_min_totals ()
double get_mutant_averaged_totals ()
double get_mutant_min_totals ()
double ddG ()
virtual void apply (core::pose::Pose &pose)
virtual std::string get_name () const
 Each derived class must specify its name. The class name.
bool is_wt_calc_complete ()
bool is_mutant_calc_complete ()
bool is_properly_initialized (pose::Pose &pose)
bool get_min_cst ()
bool use_mean ()
bool use_min ()
core::Real get_num_decoys_used_in_calculations ()

Constructor & Destructor Documentation

protocols::ddg::ddGMover::ddGMover ( )
protocols::ddg::ddGMover::ddGMover ( core::scoring::ScoreFunctionOP  s,
core::scoring::ScoreFunctionOP  m,
utility::vector1< core::chemical::AA res_to_mutate 
)
protocols::ddg::ddGMover::~ddGMover ( ) [virtual]

Member Function Documentation

void protocols::ddg::ddGMover::apply ( core::pose::Pose pose) [virtual]
double protocols::ddg::ddGMover::ddG ( )
void protocols::ddg::ddGMover::debug_output ( bool  truefalse)

Referenced by protocols::ddG_main().

void protocols::ddg::ddGMover::dump_pdbs ( bool  truefalse)

Referenced by protocols::ddG_main().

utility::vector1< double > protocols::ddg::ddGMover::get_delta_energy_components ( )
bool protocols::ddg::ddGMover::get_min_cst ( )
utility::vector1< double > protocols::ddg::ddGMover::get_mutant_averaged_score_components ( )
double protocols::ddg::ddGMover::get_mutant_averaged_totals ( )

References get_mutant_averaged_score_components().

Referenced by ddG().

utility::vector1< double > protocols::ddg::ddGMover::get_mutant_min_score_components ( )
double protocols::ddg::ddGMover::get_mutant_min_totals ( )

References get_mutant_min_score_components().

Referenced by apply(), and ddG().

std::string protocols::ddg::ddGMover::get_name ( ) const [virtual]

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

Implements protocols::moves::Mover.

core::Real protocols::ddg::ddGMover::get_num_decoys_used_in_calculations ( )
void protocols::ddg::ddGMover::get_scorefunction_header ( core::scoring::ScoreFunctionOP  sfxn,
utility::vector1< std::string > &  components 
)
utility::vector1< double > protocols::ddg::ddGMover::get_wt_averaged_score_components ( )
double protocols::ddg::ddGMover::get_wt_averaged_totals ( )

References get_wt_averaged_score_components().

Referenced by ddG().

utility::vector1< double > protocols::ddg::ddGMover::get_wt_min_score_components ( )
double protocols::ddg::ddGMover::get_wt_min_totals ( )

References get_wt_min_score_components().

Referenced by apply(), and ddG().

void protocols::ddg::ddGMover::is_interface_ddg ( bool  truefalse)

Referenced by protocols::ddG_main().

bool protocols::ddg::ddGMover::is_interface_ddg ( )
bool protocols::ddg::ddGMover::is_mutant_calc_complete ( )

Referenced by protocols::ddG_main().

bool protocols::ddg::ddGMover::is_properly_initialized ( pose::Pose pose)

References core::pose::Pose::total_residue().

Referenced by apply().

bool protocols::ddg::ddGMover::is_wt_calc_complete ( )

Referenced by protocols::ddG_main().

core::scoring::ScoreFunctionOP protocols::ddg::ddGMover::minimization_score_function ( )
void protocols::ddg::ddGMover::mutant_score_components ( ObjexxFCL::FArray2D< double >  msc)
ObjexxFCL::FArray2D< double > protocols::ddg::ddGMover::mutant_score_components ( )
std::string protocols::ddg::ddGMover::mutation_label ( pose::Pose const &  pose) const
Real protocols::ddg::ddGMover::neighbor_cutoff ( )
void protocols::ddg::ddGMover::neighbor_cutoff ( double  cutoff)

Referenced by protocols::ddG_main().

void protocols::ddg::ddGMover::num_iterations ( int  num)

Referenced by protocols::ddG_main().

int protocols::ddg::ddGMover::num_iterations ( )
void protocols::ddg::ddGMover::residues_to_mutate ( utility::vector1< core::chemical::AA residues)

Referenced by protocols::ddG_main().

utility::vector1< core::chemical::AA > protocols::ddg::ddGMover::residues_to_mutate ( )
bool protocols::ddg::ddGMover::restrict_to_nbrs ( )
void protocols::ddg::ddGMover::restrict_to_nbrs ( bool  truefalse)

Referenced by protocols::ddG_main().

void protocols::ddg::ddGMover::score_function ( core::scoring::ScoreFunctionOP  s)
core::scoring::ScoreFunctionOP protocols::ddg::ddGMover::score_function ( )
void protocols::ddg::ddGMover::set_mean ( bool  truefalse)

Referenced by protocols::ddG_main().

void protocols::ddg::ddGMover::set_min ( bool  truefalse)

Referenced by protocols::ddG_main().

void protocols::ddg::ddGMover::set_min_cst ( bool  truefalse)

Referenced by protocols::ddG_main().

void protocols::ddg::ddGMover::set_minimization_score_function ( core::scoring::ScoreFunctionOP  s)
void protocols::ddg::ddGMover::set_num_decoys_used_in_calculations ( core::Real  num_lowe_used)
bool protocols::ddg::ddGMover::use_mean ( )
bool protocols::ddg::ddGMover::use_min ( )
void protocols::ddg::ddGMover::wt_score_components ( ObjexxFCL::FArray2D< double >  wsc)

Referenced by protocols::ddG_main().

ObjexxFCL::FArray2D< double > protocols::ddg::ddGMover::wt_score_components ( )
void protocols::ddg::ddGMover::wt_unbound_score_components ( ObjexxFCL::FArray2D< double >  wusc)

Referenced by protocols::ddG_main().

ObjexxFCL::FArray2D< double > protocols::ddg::ddGMover::wt_unbound_score_components ( )

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