core::scoring::geometric_solvation::DatabaseOccSolEne Class Reference

#include <DatabaseOccSolEne.hh>

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
	)

ctor, reads data file

ctor, reads data file. Need to configure to allow alternate tables/atom_sets

References acc_occ_data_, atomic_interaction_cutoff_, core::chemical::AtomTypeSet::directory(), donor_occ_data_, core::chemical::FA_STANDARD, core::scoring::FA_STANDARD_DEFAULT, core::chemical::ChemicalManager::get_instance(), read_datafile(), core::scoring::geometric_solvation::tr, and utility_exit_with_message.

Member Function Documentation

Real const& core::scoring::geometric_solvation::DatabaseOccSolEne::atomic_interaction_cutoff ( ) const

inline

References atomic_interaction_cutoff_.

Referenced by core::scoring::geometric_solvation::OccludedHbondSolEnergy_onebody::atomic_interaction_cutoff(), core::scoring::geometric_solvation::OccludedHbondSolEnergy::atomic_interaction_cutoff(), core::scoring::geometric_solvation::OccludedHbondSolEnergy::eval_residue_pair_derivatives_one_way(), and core::scoring::geometric_solvation::OccludedHbondSolEnergy::res_res_occ_sol_one_way().

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

private

References log(), and 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

References core::chemical::AtomTypeSet::atom_type_index(), atomic_interaction_cutoff_, compute_jumpout_diff(), getline(), utility::io::izstream::good(), l, core::chemical::AtomTypeSet::n_atomtypes(), core::scoring::geometric_solvation::OccFitParam_amp, core::scoring::geometric_solvation::OccFitParam_cos_angle_mu, core::scoring::geometric_solvation::OccFitParam_dist_mu, core::scoring::geometric_solvation::OccFitParam_max_sq_dist, core::scoring::geometric_solvation::OccFitParam_min_cos_angle, core::scoring::geometric_solvation::OccFitParam_num_params, core::scoring::geometric_solvation::OccFitParam_twice_cos_angle_sigma_sq, core::scoring::geometric_solvation::OccFitParam_twice_dist_sigma_sq, utility::io::izstream::open(), and utility_exit_with_message.

Referenced by DatabaseOccSolEne().

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

Referenced by atomic_interaction_cutoff(), DatabaseOccSolEne(), and read_datafile().

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().

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

• src/core/scoring/geometric_solvation/DatabaseOccSolEne.hh
• src/core/scoring/geometric_solvation/DatabaseOccSolEne.cc