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Public Member Functions | Private Attributes | List of all members
zinc_stats::ZincStatisticGenerator Class Reference
Inheritance diagram for zinc_stats::ZincStatisticGenerator:
Inheritance graph
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Public Member Functions

 ZincStatisticGenerator ()
 
void initialize_from_options ()
 
numeric::xyzVector< core::Real > get_local_zn_coords (core::conformation::Residue const &res, numeric::xyzVector< core::Real > zn_coords)
 
utility::vector1
< protocols::sewing::hashing::LigandCoordInfo > 
get_local_zn_positions_for_residue (core::pose::Pose &pose, core::Size ligand_resnum, char secstruct)
 
void recursively_model_rotamer_chis (core::pose::Pose &pose, core::Size resnum, core::Size current_chi, utility::fixedsizearray1< core::Real, 4 > &all_chi_angle_values, core::pack::dunbrack::DunbrackRotamerSampleData current_rotamer, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > &output)
 
void mutate_residue (core::pose::Pose &pose, core::Size res_position, std::string target_res_name)
 
std::map< char,
utility::vector1
< protocols::sewing::hashing::LigandCoordInfo > > 
iterate_over_residues (core::pose::Pose &pose)
 
void output_file (std::string prefix, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > coords)
 
- Public Member Functions inherited from utility::pointer::ReferenceCount
 ReferenceCount ()
 Default constructor. More...
 
virtual ~ReferenceCount ()
 

Private Attributes

core::Real sampling_range_ = 1
 
core::Real sampling_increment_ = 0.1
 
bool allow_de_ = false
 
bool allow_his_ = true
 
std::string allowed_secstruct_ = "H"
 
std::string base_filename_ = "stats.txt"
 

Additional Inherited Members

- Public Types inherited from utility::pointer::ReferenceCount
typedef platform::Size Size
 
typedef platform::Size size_type
 

Constructor & Destructor Documentation

zinc_stats::ZincStatisticGenerator::ZincStatisticGenerator ( )
inline

Member Function Documentation

numeric::xyzVector< core::Real > zinc_stats::ZincStatisticGenerator::get_local_zn_coords ( core::conformation::Residue const &  res,
numeric::xyzVector< core::Real >  zn_coords 
)
inline
utility::vector1< protocols::sewing::hashing::LigandCoordInfo > zinc_stats::ZincStatisticGenerator::get_local_zn_positions_for_residue ( core::pose::Pose pose,
core::Size  ligand_resnum,
char  secstruct 
)
inline
void zinc_stats::ZincStatisticGenerator::initialize_from_options ( )
inline
std::map< char, utility::vector1< protocols::sewing::hashing::LigandCoordInfo > > zinc_stats::ZincStatisticGenerator::iterate_over_residues ( core::pose::Pose pose)
inline
void zinc_stats::ZincStatisticGenerator::mutate_residue ( core::pose::Pose pose,
core::Size  res_position,
std::string  target_res_name 
)
inline
void zinc_stats::ZincStatisticGenerator::output_file ( std::string  prefix,
utility::vector1< protocols::sewing::hashing::LigandCoordInfo >  coords 
)
inline
void zinc_stats::ZincStatisticGenerator::recursively_model_rotamer_chis ( core::pose::Pose pose,
core::Size  resnum,
core::Size  current_chi,
utility::fixedsizearray1< core::Real, 4 > &  all_chi_angle_values,
core::pack::dunbrack::DunbrackRotamerSampleData  current_rotamer,
utility::vector1< protocols::sewing::hashing::LigandCoordInfo > &  output 
)
inline

Member Data Documentation

bool zinc_stats::ZincStatisticGenerator::allow_de_ = false
private
bool zinc_stats::ZincStatisticGenerator::allow_his_ = true
private
std::string zinc_stats::ZincStatisticGenerator::allowed_secstruct_ = "H"
private
std::string zinc_stats::ZincStatisticGenerator::base_filename_ = "stats.txt"
private
core::Real zinc_stats::ZincStatisticGenerator::sampling_increment_ = 0.1
private
core::Real zinc_stats::ZincStatisticGenerator::sampling_range_ = 1
private

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