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Public Member Functions | Private Attributes | List of all members
supercharge Class Reference

Adds charged residues to a protein surface. More...

Inheritance diagram for supercharge:
Inheritance graph
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Public Member Functions

 supercharge ()=default
 
 ~supercharge () override=default
 
void apply (Pose &pose) override
 
virtual void AvNAPSA_values (Pose const &pose)
 
virtual void set_resfile_AvNAPSA (Pose const &pose)
 
virtual void design_supercharge_AvNAPSA (Pose const &starting_pose, Pose &pose)
 
virtual void prepack_input_structure (Pose &pose)
 
void set_surface (Pose const &pose)
 
void set_resfile (Pose const &pose)
 
utility::vector1< Real > set_reference_energies ()
 
void design_supercharge (Pose const &starting_pose, Pose &pose)
 
void print_netcharge_and_mutations (Pose const &starting_pose, Pose const &pose)
 
int get_net_charge (Pose const &pose)
 
void energy_comparison (Pose &native, Pose &pose)
 
std::string get_name () const override
 

Private Attributes

SizeSet surface_res_
 
std::string outputname_
 
std::string out_path_
 
utility::vector1< Real > AvNAPSA_values_
 
Size largest_mutated_AvNAPSA_
 
Pose native_
 
core::scoring::ScoreFunctionOP scorefxn_
 

Detailed Description

Adds charged residues to a protein surface.

Constructor & Destructor Documentation

supercharge::supercharge ( )
default
supercharge::~supercharge ( )
overridedefault

Member Function Documentation

void supercharge::apply ( Pose pose)
inlineoverride
virtual void supercharge::AvNAPSA_values ( Pose const &  pose)
inlinevirtual
void supercharge::design_supercharge ( Pose const &  starting_pose,
Pose pose 
)
inline
virtual void supercharge::design_supercharge_AvNAPSA ( Pose const &  starting_pose,
Pose pose 
)
inlinevirtual
void supercharge::energy_comparison ( Pose native,
Pose pose 
)
inline
std::string supercharge::get_name ( ) const
inlineoverride
int supercharge::get_net_charge ( Pose const &  pose)
inline
virtual void supercharge::prepack_input_structure ( Pose pose)
inlinevirtual
void supercharge::print_netcharge_and_mutations ( Pose const &  starting_pose,
Pose const &  pose 
)
inline

References TR.

utility::vector1< Real > supercharge::set_reference_energies ( )
inline
void supercharge::set_resfile ( Pose const &  pose)
inline
virtual void supercharge::set_resfile_AvNAPSA ( Pose const &  pose)
inlinevirtual
void supercharge::set_surface ( Pose const &  pose)
inline

Member Data Documentation

utility::vector1< Real > supercharge::AvNAPSA_values_
private
Size supercharge::largest_mutated_AvNAPSA_
private
Pose supercharge::native_
private
std::string supercharge::out_path_
private
std::string supercharge::outputname_
private
core::scoring::ScoreFunctionOP supercharge::scorefxn_
private
SizeSet supercharge::surface_res_
private

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