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protocols::branch_angle::BranchCoef2 Class Reference

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

#include <BranchCoef2.hh>

Inheritance diagram for protocols::branch_angle::BranchCoef2:
Inheritance graph
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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
inline

calculate single branching angles for a main chain bond angle

References b2_bond_angle_A_, b2_bond_angle_B_, b2_bond_angle_C_, b2_torsion_offset_A_, b2_torsion_offset_B_, and b2_torsion_offset_C_.

Member Data Documentation

core::Real protocols::branch_angle::BranchCoef2::b2_bond_angle_A_
private

Referenced by b2_bond_angle_A(), and evaluate().

core::Real protocols::branch_angle::BranchCoef2::b2_bond_angle_B_
private

Referenced by b2_bond_angle_B(), and evaluate().

core::Real protocols::branch_angle::BranchCoef2::b2_bond_angle_C_
private

Referenced by b2_bond_angle_C(), and evaluate().

core::Real protocols::branch_angle::BranchCoef2::b2_torsion_offset_A_
private

Referenced by b2_torsion_offset_A(), and evaluate().

core::Real protocols::branch_angle::BranchCoef2::b2_torsion_offset_B_
private

Referenced by b2_torsion_offset_B(), and evaluate().

core::Real protocols::branch_angle::BranchCoef2::b2_torsion_offset_C_
private

Referenced by b2_torsion_offset_C(), and evaluate().


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