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Public Member Functions | Private Member Functions | Private Attributes | List of all members
core::scoring::geometric_solvation::DatabaseOccSolEne Class Reference

#include <DatabaseOccSolEne.hh>

Inheritance diagram for core::scoring::geometric_solvation::DatabaseOccSolEne:
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Public Member Functions

 DatabaseOccSolEne (std::string const &etable_name, Real const &min_occ_energy)
 ctor, reads data file More...
 
Real const & operator() (bool const polar_atom_donates, Size const polar_atom_type_index, Size const occ_atom_type_index, OccFitParam des_param) const
 
Real const & atomic_interaction_cutoff () const
 

Private Member Functions

void read_datafile (chemical::AtomTypeSet const &atom_set, std::string const &database_name, utility::vector1< utility::vector1< utility::vector1< Real > > > &occ_data_, bool const process_donors)
 
Real compute_jumpout_diff (Real const &amp, Real const &twice_sigma_sq)
 

Private Attributes

utility::vector1
< utility::vector1
< utility::vector1< Real > > > 
donor_occ_data_
 
utility::vector1
< utility::vector1
< utility::vector1< Real > > > 
acc_occ_data_
 
Real const min_occ_energy_
 
Real atomic_interaction_cutoff_
 

Constructor & Destructor Documentation

core::scoring::geometric_solvation::DatabaseOccSolEne::DatabaseOccSolEne ( std::string const &  etable_name,
Real const &  min_occ_energy 
)

Member Function Documentation

Real const& core::scoring::geometric_solvation::DatabaseOccSolEne::atomic_interaction_cutoff ( ) const
inline
Real core::scoring::geometric_solvation::DatabaseOccSolEne::compute_jumpout_diff ( Real const &  amp,
Real const &  twice_sigma_sq 
)
private

References min_occ_energy_.

Referenced by read_datafile().

Real const& core::scoring::geometric_solvation::DatabaseOccSolEne::operator() ( bool const  polar_atom_donates,
Size const  polar_atom_type_index,
Size const  occ_atom_type_index,
OccFitParam  des_param 
) const
inline

References acc_occ_data_, and donor_occ_data_.

void core::scoring::geometric_solvation::DatabaseOccSolEne::read_datafile ( chemical::AtomTypeSet const &  atom_set,
std::string const &  database_name,
utility::vector1< utility::vector1< utility::vector1< Real > > > &  occ_data_,
bool const  process_donors 
)
private

Member Data Documentation

utility::vector1< utility::vector1< utility::vector1< Real > > > core::scoring::geometric_solvation::DatabaseOccSolEne::acc_occ_data_
private

Referenced by DatabaseOccSolEne(), and operator()().

Real core::scoring::geometric_solvation::DatabaseOccSolEne::atomic_interaction_cutoff_
private
utility::vector1< utility::vector1< utility::vector1< Real > > > core::scoring::geometric_solvation::DatabaseOccSolEne::donor_occ_data_
private

Referenced by DatabaseOccSolEne(), and operator()().

Real const core::scoring::geometric_solvation::DatabaseOccSolEne::min_occ_energy_
private

Referenced by compute_jumpout_diff().


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