protocols::branch_angle::BranchCoef1 Class Reference

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

#include <BranchCoef1.hh>

Inheritance diagram for protocols::branch_angle::BranchCoef1:

Collaboration diagram for protocols::branch_angle::BranchCoef1:

Public Member Functions
	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	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_

Detailed Description

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

Definition at line 26 of file BranchCoef1.hh.

Constructor & Destructor Documentation

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  )

inline

Definition at line 30 of file BranchCoef1.hh.

Member Function Documentation

core::Real protocols::branch_angle::BranchCoef1::b1_bond_angle_A ( ) const

inline

get branching atom 1 bond angle A coefficient (angle^0)

Definition at line 96 of file BranchCoef1.hh.

References b1_bond_angle_A_.

core::Real protocols::branch_angle::BranchCoef1::b1_bond_angle_B ( ) const

inline

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

Definition at line 103 of file BranchCoef1.hh.

References b1_bond_angle_B_.

core::Real protocols::branch_angle::BranchCoef1::b1_bond_angle_C ( ) const

inline

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

Definition at line 110 of file BranchCoef1.hh.

References b1_bond_angle_C_.

core::Real protocols::branch_angle::BranchCoef1::b1_torsion_offset_A ( ) const

inline

get branching atom 1 torsion offset A coefficient (angle^0)

Definition at line 75 of file BranchCoef1.hh.

References b1_torsion_offset_A_.

core::Real protocols::branch_angle::BranchCoef1::b1_torsion_offset_B ( ) const

inline

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

Definition at line 82 of file BranchCoef1.hh.

References b1_torsion_offset_B_.

core::Real protocols::branch_angle::BranchCoef1::b1_torsion_offset_C ( ) const

inline

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

Definition at line 89 of file BranchCoef1.hh.

References b1_torsion_offset_C_.

void protocols::branch_angle::BranchCoef1::evaluate ( core::Real const  m2_bond_angle, core::Real &  b1_torsion_offset, core::Real &  b1_bond_angle  ) const

inline

calculate single branching angles for a main chain bond angle

Definition at line 117 of file BranchCoef1.hh.

References b1_bond_angle_A_, b1_bond_angle_B_, b1_bond_angle_C_, b1_torsion_offset_A_, b1_torsion_offset_B_, and b1_torsion_offset_C_.

core::Real protocols::branch_angle::BranchCoef1::overall_energy0 ( ) const

inline

get overall energy0 parameter

Definition at line 68 of file BranchCoef1.hh.

References overall_energy0_.

core::Real protocols::branch_angle::BranchCoef1::overall_Ktheta ( ) const

inline

get overall Ktheta parameter

Definition at line 54 of file BranchCoef1.hh.

References overall_Ktheta_.

core::Real protocols::branch_angle::BranchCoef1::overall_theta0 ( ) const

inline

get overall theta0 parameter

Definition at line 61 of file BranchCoef1.hh.

References overall_theta0_.

Member Data Documentation

core::Real protocols::branch_angle::BranchCoef1::b1_bond_angle_A_

private

Definition at line 136 of file BranchCoef1.hh.

Referenced by b1_bond_angle_A(), and evaluate().

core::Real protocols::branch_angle::BranchCoef1::b1_bond_angle_B_

private

Definition at line 137 of file BranchCoef1.hh.

Referenced by b1_bond_angle_B(), and evaluate().

core::Real protocols::branch_angle::BranchCoef1::b1_bond_angle_C_

private

Definition at line 138 of file BranchCoef1.hh.

Referenced by b1_bond_angle_C(), and evaluate().

core::Real protocols::branch_angle::BranchCoef1::b1_torsion_offset_A_

private

Definition at line 133 of file BranchCoef1.hh.

Referenced by b1_torsion_offset_A(), and evaluate().

core::Real protocols::branch_angle::BranchCoef1::b1_torsion_offset_B_

private

Definition at line 134 of file BranchCoef1.hh.

Referenced by b1_torsion_offset_B(), and evaluate().

core::Real protocols::branch_angle::BranchCoef1::b1_torsion_offset_C_

private

Definition at line 135 of file BranchCoef1.hh.

Referenced by b1_torsion_offset_C(), and evaluate().

core::Real protocols::branch_angle::BranchCoef1::overall_energy0_

private

Definition at line 132 of file BranchCoef1.hh.

Referenced by overall_energy0().

core::Real protocols::branch_angle::BranchCoef1::overall_Ktheta_

private

Definition at line 130 of file BranchCoef1.hh.

Referenced by overall_Ktheta().

core::Real protocols::branch_angle::BranchCoef1::overall_theta0_

private

Definition at line 131 of file BranchCoef1.hh.

Referenced by overall_theta0().

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

• src/protocols/branch_angle/BranchCoef1.hh