Rosetta 3.4
Public Member Functions | Static Public Member Functions
core::scoring::hbonds::HBondDatabase Class Reference

#include <HBondDatabase.hh>

Inheritance diagram for core::scoring::hbonds::HBondDatabase:
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List of all members.

Public Member Functions

virtual ~HBondDatabase ()
void initialize ()
bool initialized () const
void initialize_HBPoly1D ()
 read one dimensional polynomial definitions file
void initialize_HBEval ()
 read table of evaluation types
void initialize_HBFadeInterval ()
 read table of fade intervals
FadeIntervalCOP HBFadeInterval_from_name (std::string const name) const
 find polynomial function given name
FadeIntervalCOP AHdist_short_fade_lookup (Size const hb_eval_type) const
 find fading function for hbgd_AHdist sort
FadeIntervalCOP AHdist_long_fade_lookup (Size const hb_eval_type) const
 find fading function for hbgd_AHdist long
FadeIntervalCOP cosBAH_fade_lookup (Size const hb_eval_type) const
 find fading function for hbgd_cosBAH
FadeIntervalCOP cosAHD_fade_lookup (Size const hb_eval_type) const
 find fading function for hbgd_cosAHD
Polynomial_1dCOP HBPoly1D_from_name (std::string const name) const
 find polynomial function given name
Polynomial_1dCOP AHdist_poly_lookup (Size const hb_eval_type) const
 find polynomial to hbgd_AHdist dimension
Polynomial_1dCOP cosBAH_short_poly_lookup (Size const hb_eval_type) const
 find polynomial to hbgd_cosBAH dimension when hbgd_AHdist is short
Polynomial_1dCOP cosBAH_long_poly_lookup (Size const hb_eval_type) const
 find polynomial to hbgd_cosBAH dimension when hbgd_AHdist is long
Polynomial_1dCOP cosAHD_short_poly_lookup (Size const hb_eval_type) const
 find polynomial to hbgd_cosAHD dimension when hbgd_AHdist is short
Polynomial_1dCOP cosAHD_long_poly_lookup (Size const hb_eval_type) const
 find polynomial to hbgd_cosAHD dimension when hbgd_AHdist is long
Polynomial_1dCOP chi_poly_lookup (Size const hb_eval_type) const
 find polynomial to hbgd_chi dimension
HBondWeightType weight_type_lookup (Size const hb_eval_type) const
 find weight type for evaluation type
bool use_incorrect_deriv () const
std::string report_parameter_features_schema () const
core::Size report_parameter_features (utility::sql_database::sessionOP db_session) const

Static Public Member Functions

static HBondDatabaseCOP get_database ()
 only public way to create an HBondDatabase
static HBondDatabaseCOP get_database (std::string const &)
 only public way to create an HBondDatabase

Constructor & Destructor Documentation

core::scoring::hbonds::HBondDatabase::~HBondDatabase ( ) [virtual]

Member Function Documentation

FadeIntervalCOP core::scoring::hbonds::HBondDatabase::AHdist_long_fade_lookup ( Size const  hb_eval_type) const

find fading function for hbgd_AHdist long

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

Polynomial_1dCOP core::scoring::hbonds::HBondDatabase::AHdist_poly_lookup ( Size const  hb_eval_type) const

find polynomial to hbgd_AHdist dimension

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

FadeIntervalCOP core::scoring::hbonds::HBondDatabase::AHdist_short_fade_lookup ( Size const  hb_eval_type) const

find fading function for hbgd_AHdist sort

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

Polynomial_1dCOP core::scoring::hbonds::HBondDatabase::chi_poly_lookup ( Size const  hb_eval_type) const

find polynomial to hbgd_chi dimension

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

FadeIntervalCOP core::scoring::hbonds::HBondDatabase::cosAHD_fade_lookup ( Size const  hb_eval_type) const

find fading function for hbgd_cosAHD

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

Polynomial_1dCOP core::scoring::hbonds::HBondDatabase::cosAHD_long_poly_lookup ( Size const  hb_eval_type) const

find polynomial to hbgd_cosAHD dimension when hbgd_AHdist is long

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

Polynomial_1dCOP core::scoring::hbonds::HBondDatabase::cosAHD_short_poly_lookup ( Size const  hb_eval_type) const

find polynomial to hbgd_cosAHD dimension when hbgd_AHdist is short

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

FadeIntervalCOP core::scoring::hbonds::HBondDatabase::cosBAH_fade_lookup ( Size const  hb_eval_type) const

find fading function for hbgd_cosBAH

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

Polynomial_1dCOP core::scoring::hbonds::HBondDatabase::cosBAH_long_poly_lookup ( Size const  hb_eval_type) const

find polynomial to hbgd_cosBAH dimension when hbgd_AHdist is long

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

Polynomial_1dCOP core::scoring::hbonds::HBondDatabase::cosBAH_short_poly_lookup ( Size const  hb_eval_type) const

find polynomial to hbgd_cosBAH dimension when hbgd_AHdist is short

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT.

Referenced by core::scoring::hbonds::hbond_compute_energy(), and report_parameter_features().

HBondDatabaseCOP core::scoring::hbonds::HBondDatabase::get_database ( std::string const &  tag) [static]

only public way to create an HBondDatabase

HBondDatabaseCOP core::scoring::hbonds::HBondDatabase::get_database ( ) [static]
FadeIntervalCOP core::scoring::hbonds::HBondDatabase::HBFadeInterval_from_name ( std::string const  name) const

find polynomial function given name

Referenced by initialize_HBEval().

Polynomial_1dCOP core::scoring::hbonds::HBondDatabase::HBPoly1D_from_name ( std::string const  name) const

find polynomial function given name

Referenced by initialize_HBEval().

void core::scoring::hbonds::HBondDatabase::initialize ( )

initialize hydrogen bond parameters

References initialize_HBEval(), initialize_HBFadeInterval(), and initialize_HBPoly1D().

void core::scoring::hbonds::HBondDatabase::initialize_HBEval ( )
void core::scoring::hbonds::HBondDatabase::initialize_HBFadeInterval ( )

read table of fade intervals

Referenced by initialize().

void core::scoring::hbonds::HBondDatabase::initialize_HBPoly1D ( )

read one dimensional polynomial definitions file

read one dimensional polynomial definition file

References core::pack::dunbrack::c, and core::scoring::hbonds::HBondTypeManager::geo_dim_type_from_name().

Referenced by initialize().

bool core::scoring::hbonds::HBondDatabase::initialized ( ) const

has the database already been initialized?

Size core::scoring::hbonds::HBondDatabase::report_parameter_features ( utility::sql_database::sessionOP  db_session) const
string core::scoring::hbonds::HBondDatabase::report_parameter_features_schema ( ) const
bool core::scoring::hbonds::HBondDatabase::use_incorrect_deriv ( ) const [inline]

Signal to use deprecated derivitive calculation in core::scoring::hbonds::hb_energy_deriv_u2(). Once old code has been modified to support the new behavior, remove this option. Since the options are not passe directly to to hb_energy_deriv_u2, access it through the HBondDatabase, rather then messing with the interfaces for the hb_energy_deriv functions.

HBondWeightType core::scoring::hbonds::HBondDatabase::weight_type_lookup ( Size const  hb_eval_type) const

find weight type for evaluation type

use get_hbond_evaluation_type(...) or HBEval_lookup(...) determine hb_eval_type.

References core::scoring::hbonds::HB_EVAL_TYPE_COUNT, and core::scoring::hbonds::hbw_NONE.

Referenced by report_parameter_features().


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