core::scoring::etable Namespace Reference

Namespaces
	coulomb
	count_pair
	etrie

Classes
class	AnalyticEtableEnergy
class	AnalyticEtableEvaluator
struct	AtomPairEnergy
class	BaseEtableEnergy
class	BB_BB_EnergyInvoker
class	Etable
	Class definition for Etable. More...
class	EtableClassicIntraEnergyCreator
class	EtableEnergyCreator
class	EtableEvaluator
class	EtableOptions
struct	EtableParamsOnePair
	EtableParamsOnePair describes all of the parameters for a particular pair of atom types necessary to evaluate the Lennard-Jones and LK solvation energies. More...
struct	ExtraQuadraticRepulsion
	the ExtraQuadraticRepulsion class is used to add in extra repulsion for particular atom pairs, if needed, (e.g. for OCbb/OCbb) where the functional form is: fa_rep += (xhi - x)^2 * slope for values of x between xlo and xhi, and fa_rep += (x - xlo ) * extrapolated_slope + ylo where extrapolated slope can be anything, but, to defined a function with continuous derivatives, should be extrapolated_slope = (xhi-xlo)^2*slope. This is the analytical implementation of the "modify_pot" behavior. More...
class	MembEtable
	Table of pre-computed LK membrane solvation energies. More...
class	ResResEnergyInvoker
class	SC_BB_EnergyInvoker
class	SC_SC_EnergyInvoker
class	SC_Whole_EnergyInvoker
class	TableLookupEtableEnergy
class	TableLookupEvaluator
class	WholeWholeEnergyInvoker

Typedefs
typedef utility::pointer::shared_ptr < Etable >	EtableOP
typedef utility::pointer::shared_ptr < Etable const >	EtableCOP
typedef utility::pointer::weak_ptr < Etable const >	EtableCAP
typedef utility::pointer::shared_ptr < EtableEvaluator >	EtableEvaluatorOP
typedef utility::pointer::shared_ptr < EtableEvaluator const >	EtableEvaluatorCOP
typedef utility::pointer::weak_ptr < EtableEvaluator const >	EtableEvaluatorCAP
typedef utility::pointer::shared_ptr < AnalyticEtableEvaluator >	AnalyticEtableEvaluatorOP
typedef utility::pointer::shared_ptr < EtableEnergy >	EtableEnergyOP
typedef utility::pointer::shared_ptr < EtableOptions >	EtableOptionsOP
typedef utility::pointer::shared_ptr < EtableOptions const >	EtableOptionsCOP
typedef utility::pointer::shared_ptr < MembEtable >	MembEtableOP
typedef utility::pointer::shared_ptr < MembEtable const >	MembEtableCOP
typedef utility::pointer::weak_ptr < MembEtable const >	MembEtableCAP

Functions
static basic::Tracer	TR ("core.scoring.etable")
bool	operator< (EtableOptions const &a, EtableOptions const &b)
bool	operator== (EtableOptions const &a, EtableOptions const &b)
std::ostream &	operator<< (std::ostream &out, const EtableOptions &options)

Typedef Documentation

typedef utility::pointer::shared_ptr< AnalyticEtableEvaluator > core::scoring::etable::AnalyticEtableEvaluatorOP

typedef utility::pointer::weak_ptr< Etable const > core::scoring::etable::EtableCAP

typedef utility::pointer::shared_ptr< Etable const > core::scoring::etable::EtableCOP

typedef utility::pointer::shared_ptr< EtableEnergy > core::scoring::etable::EtableEnergyOP

typedef utility::pointer::weak_ptr< EtableEvaluator const > core::scoring::etable::EtableEvaluatorCAP

typedef utility::pointer::shared_ptr< EtableEvaluator const > core::scoring::etable::EtableEvaluatorCOP

typedef utility::pointer::shared_ptr< EtableEvaluator > core::scoring::etable::EtableEvaluatorOP

typedef utility::pointer::shared_ptr< Etable > core::scoring::etable::EtableOP

typedef utility::pointer::shared_ptr< EtableOptions const > core::scoring::etable::EtableOptionsCOP

typedef utility::pointer::shared_ptr< EtableOptions > core::scoring::etable::EtableOptionsOP

typedef utility::pointer::weak_ptr< MembEtable const > core::scoring::etable::MembEtableCAP

typedef utility::pointer::shared_ptr< MembEtable const > core::scoring::etable::MembEtableCOP

typedef utility::pointer::shared_ptr< MembEtable > core::scoring::etable::MembEtableOP

Function Documentation

bool core::scoring::etable::operator<	(	EtableOptions const &	a,
		EtableOptions const &	b
	)

References core::scoring::etable::EtableOptions::analytic_etable_evaluation, core::scoring::etable::EtableOptions::bins_per_A2, core::scoring::etable::EtableOptions::enlarge_h_lj_wdepth, core::scoring::etable::EtableOptions::etable_type, core::scoring::etable::EtableOptions::fa_hatr, core::scoring::etable::EtableOptions::lj_hbond_hdis, core::scoring::etable::EtableOptions::lj_hbond_OH_donor_dis, core::scoring::etable::EtableOptions::lj_switch_dis2sigma, core::scoring::etable::EtableOptions::max_dis, core::scoring::etable::EtableOptions::no_lk_polar_desolvation, core::scoring::etable::EtableOptions::proline_N_is_lk_nonpolar, and core::scoring::etable::EtableOptions::Wradius.

std::ostream& core::scoring::etable::operator<<	(	std::ostream &	out,
		const EtableOptions &	options
	)

References core::conformation::membrane::out, and core::scoring::etable::EtableOptions::show().

bool core::scoring::etable::operator==	(	EtableOptions const &	a,
		EtableOptions const &	b
	)

References core::scoring::etable::EtableOptions::analytic_etable_evaluation, core::scoring::etable::EtableOptions::bins_per_A2, core::scoring::etable::EtableOptions::enlarge_h_lj_wdepth, core::scoring::etable::EtableOptions::etable_type, core::scoring::etable::EtableOptions::fa_hatr, core::scoring::etable::EtableOptions::lj_hbond_hdis, core::scoring::etable::EtableOptions::lj_hbond_OH_donor_dis, core::scoring::etable::EtableOptions::lj_switch_dis2sigma, core::scoring::etable::EtableOptions::max_dis, core::scoring::etable::EtableOptions::no_lk_polar_desolvation, core::scoring::etable::EtableOptions::proline_N_is_lk_nonpolar, and core::scoring::etable::EtableOptions::Wradius.

static basic::Tracer core::scoring::etable::TR ( "core.scoring.etable"  )

static

Referenced by core::scoring::etable::MembEtable::initialize_from_atomset(), core::scoring::etable::EtableOptions::initialize_from_options(), core::scoring::etable::MembEtable::input_etable(), core::scoring::etable::Etable::input_etable(), core::scoring::etable::MembEtable::make_pairenergy_table(), core::scoring::etable::Etable::make_pairenergy_table(), core::scoring::etable::MembEtable::modify_pot(), core::scoring::etable::Etable::modify_pot_one_pair(), core::scoring::etable::Etable::read_alternate_parameter_set(), core::scoring::etable::MembEtable::smooth_etables(), and core::scoring::etable::Etable::smooth_etables_one_pair().