core::scoring::SpringParams Class Reference

Parameter set for one torsion angle. More...

#include <GenericBondedPotential.hh>

Public Member Functions
	SpringParams ()
	Default Constructor. More...
	SpringParams (core::Real k_in, core::Real delta_in, core::Size mult_in)
	Constructor with input params. More...
Real	energy (core::Real value) const
	getters More...
Real	deriv (core::Real value) const
bool	is_null () const
Real	k () const
Real	delta () const
Size	multiplicity () const

Private Attributes
Real	k_
Real	delta_
Size	mult_

Detailed Description

Parameter set for one torsion angle.

Stores a set of constants required for enumerating a harmonic function given length/angle as variable. This set of parameters are required for bond-length/-angle/improper torsion (gen_bonded_bond/_angle/_improper) scoring. More descriptions below:

E = k * (x-delta_)**2

E: Energy value x: variable of the function (e.g. bond length, angle, improper torsion angle) mult_: the specificity/generality of a constraint; when there is ambiguity in multiple parameter set, one with lower mult_ is selected

Constructor & Destructor Documentation

core::scoring::SpringParams::SpringParams ( )

inline

Default Constructor.

core::scoring::SpringParams::SpringParams ( core::Real  k_in, core::Real  delta_in, core::Size  mult_in  )

inline

Constructor with input params.

Member Function Documentation

Real core::scoring::SpringParams::delta ( ) const

inline

References delta_.

Referenced by core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_angle(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_bond(), and core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_angle().

Real core::scoring::SpringParams::deriv

(

core::Real

value

)

const

Referenced by core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_angle(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_bond(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_improper(), core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_angle(), and core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_improper().

Real core::scoring::SpringParams::energy

(

core::Real

value

)

const

getters

Referenced by core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_angle(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_bond(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_improper(), core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_angle(), and core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_improper().

bool core::scoring::SpringParams::is_null ( ) const

inline

References k_.

Referenced by core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_angle(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_bond(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_improper(), core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_angle(), and core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_improper().

Real core::scoring::SpringParams::k ( ) const

inline

References k_.

Referenced by core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_angle(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_bond(), core::scoring::GenericBondedPotential::eval_residue_energy_and_derivative_improper(), core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_angle(), and core::scoring::GenericBondedPotential::eval_residue_pair_energy_and_derivative_improper().

Size core::scoring::SpringParams::multiplicity ( ) const

inline

References mult_.

Member Data Documentation

Real core::scoring::SpringParams::delta_

private

Referenced by delta().

Real core::scoring::SpringParams::k_

private

Referenced by is_null(), and k().

Size core::scoring::SpringParams::mult_

private

Referenced by multiplicity().

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

• src/core/scoring/GenericBondedPotential.hh
• src/core/scoring/GenericBondedPotential.cc