a class to store coefficients for branching angle optimization around a single atom atom with three bonded neighbors More...

#include <BranchCoef2.hh>

Public Member Functions
	BranchCoef2 (core::Real overall_Ktheta, core::Real overall_theta0, core::Real overall_energy0, core::Real b1_torsion_offset_A, core::Real b1_torsion_offset_B, core::Real b1_torsion_offset_C, core::Real b1_bond_angle_A, core::Real b1_bond_angle_B, core::Real b1_bond_angle_C, core::Real b2_torsion_offset_A, core::Real b2_torsion_offset_B, core::Real b2_torsion_offset_C, core::Real b2_bond_angle_A, core::Real b2_bond_angle_B, core::Real b2_bond_angle_C)

core::Real	b2_torsion_offset_A () const
	get branching atom 2 torsion offset A coefficient (angle^0) More...

core::Real	b2_torsion_offset_B () const
	get branching atom 2 torsion offset B coefficient (angle^1) More...

core::Real	b2_torsion_offset_C () const
	get branching atom 2 torsion offset C coefficient (angle^2) More...

core::Real	b2_bond_angle_A () const
	get branching atom 2 bond angle A coefficient (angle^0) More...

core::Real	b2_bond_angle_B () const
	get branching atom 2 bond angle B coefficient (angle^1) More...

core::Real	b2_bond_angle_C () const
	get branching atom 2 bond angle C coefficient (angle^2) More...

void	evaluate (core::Real const m2_bond_angle, core::Real &b1_torsion_offset, core::Real &b1_bond_angle, core::Real &b2_torsion_offset, core::Real &b2_bond_angle) const
	calculate single branching angles for a main chain bond angle More...

Public Member Functions inherited from protocols::branch_angle::BranchCoef1
	BranchCoef1 (core::Real overall_Ktheta, core::Real overall_theta0, core::Real overall_energy0, core::Real b1_torsion_offset_A, core::Real b1_torsion_offset_B, core::Real b1_torsion_offset_C, core::Real b1_bond_angle_A, core::Real b1_bond_angle_B, core::Real b1_bond_angle_C)

core::Real	overall_Ktheta () const
	get overall Ktheta parameter More...

core::Real	overall_theta0 () const
	get overall theta0 parameter More...

core::Real	overall_energy0 () const
	get overall energy0 parameter More...

core::Real	b1_torsion_offset_A () const
	get branching atom 1 torsion offset A coefficient (angle^0) More...

core::Real	b1_torsion_offset_B () const
	get branching atom 1 torsion offset B coefficient (angle^1) More...

core::Real	b1_torsion_offset_C () const
	get branching atom 1 torsion offset C coefficient (angle^2) More...

core::Real	b1_bond_angle_A () const
	get branching atom 1 bond angle A coefficient (angle^0) More...

core::Real	b1_bond_angle_B () const
	get branching atom 1 bond angle B coefficient (angle^1) More...

core::Real	b1_bond_angle_C () const
	get branching atom 1 bond angle C coefficient (angle^2) More...

void	evaluate (core::Real const m2_bond_angle, core::Real &b1_torsion_offset, core::Real &b1_bond_angle) const
	calculate single branching angles for a main chain bond angle More...

Private Attributes
core::Real	b2_torsion_offset_A_

core::Real	b2_torsion_offset_B_

core::Real	b2_torsion_offset_C_

core::Real	b2_bond_angle_A_

core::Real	b2_bond_angle_B_

core::Real	b2_bond_angle_C_

Detailed Description

a class to store coefficients for branching angle optimization around a single atom atom with three bonded neighbors

Constructor & Destructor Documentation

protocols::branch_angle::BranchCoef2::BranchCoef2	(	core::Real	overall_Ktheta,
		core::Real	overall_theta0,
		core::Real	overall_energy0,
		core::Real	b1_torsion_offset_A,
		core::Real	b1_torsion_offset_B,
		core::Real	b1_torsion_offset_C,
		core::Real	b1_bond_angle_A,
		core::Real	b1_bond_angle_B,
		core::Real	b1_bond_angle_C,
		core::Real	b2_torsion_offset_A,
		core::Real	b2_torsion_offset_B,
		core::Real	b2_torsion_offset_C,
		core::Real	b2_bond_angle_A,
		core::Real	b2_bond_angle_B,
		core::Real	b2_bond_angle_C
	)

inline

Member Function Documentation

core::Real protocols::branch_angle::BranchCoef2::b2_bond_angle_A ( ) const

inline

get branching atom 2 bond angle A coefficient (angle^0)

References b2_bond_angle_A_.

core::Real protocols::branch_angle::BranchCoef2::b2_bond_angle_B ( ) const

inline

get branching atom 2 bond angle B coefficient (angle^1)

References b2_bond_angle_B_.

core::Real protocols::branch_angle::BranchCoef2::b2_bond_angle_C ( ) const

inline

get branching atom 2 bond angle C coefficient (angle^2)

References b2_bond_angle_C_.

core::Real protocols::branch_angle::BranchCoef2::b2_torsion_offset_A ( ) const

inline

get branching atom 2 torsion offset A coefficient (angle^0)

References b2_torsion_offset_A_.

core::Real protocols::branch_angle::BranchCoef2::b2_torsion_offset_B ( ) const

inline

get branching atom 2 torsion offset B coefficient (angle^1)

References b2_torsion_offset_B_.

core::Real protocols::branch_angle::BranchCoef2::b2_torsion_offset_C ( ) const

inline

get branching atom 2 torsion offset C coefficient (angle^2)

References b2_torsion_offset_C_.

void protocols::branch_angle::BranchCoef2::evaluate	(	core::Real const	m2_bond_angle,
		core::Real &	b1_torsion_offset,
		core::Real &	b1_bond_angle,
		core::Real &	b2_torsion_offset,
		core::Real &	b2_bond_angle
	)		const