protocols::branch_angle::BranchParam1 Class Reference

a class to store bond angle energy parameters around a single atom atom with three bonded neighbors More...

#include <BranchParam1.hh>

Inheritance diagram for protocols::branch_angle::BranchParam1:

Collaboration diagram for protocols::branch_angle::BranchParam1:

Public Member Functions
	BranchParam1 (core::Real m1_m2_Ktheta, core::Real m1_m2_theta0, core::Real m1_b1_Ktheta, core::Real m1_b1_theta0, core::Real m2_b1_Ktheta, core::Real m2_b1_theta0, core::Real tolerance=0)
core::Real	m1_m2_Ktheta () const
	get Ktheta for mainchain atom 1 - mainchain atom 1 angle More...
core::Real	m1_m2_theta0 () const
	get theta0 for mainchain atom 1 - mainchain atom 1 angle More...
core::Real	m1_b1_Ktheta () const
	get Ktheta for mainchain atom 1 - branching atom 1 angle More...
core::Real	m1_b1_theta0 () const
	get theta0 for mainchain atom 1 - branching atom 1 angle More...
core::Real	m2_b1_Ktheta () const
	get Ktheta for mainchain atom 2 - branching atom 1 angle More...
core::Real	m2_b1_theta0 () const
	get theta0 for mainchain atom 2 - branching atom 1 angle More...

Protected Attributes
core::Real	m1_m2_Ktheta_
core::Real	m1_m2_theta0_
core::Real	m1_b1_Ktheta_
core::Real	m1_b1_theta0_
core::Real	m2_b1_Ktheta_
core::Real	m2_b1_theta0_
core::Real	tolerance_

Friends
bool	operator< (BranchParam1 const &a, BranchParam1 const &b)
	a is LOWER than b by a given tolerance More...

Detailed Description

a class to store bond angle energy parameters around a single atom atom with three bonded neighbors

Definition at line 28 of file BranchParam1.hh.

Constructor & Destructor Documentation

protocols::branch_angle::BranchParam1::BranchParam1 ( core::Real  m1_m2_Ktheta, core::Real  m1_m2_theta0, core::Real  m1_b1_Ktheta, core::Real  m1_b1_theta0, core::Real  m2_b1_Ktheta, core::Real  m2_b1_theta0, core::Real  tolerance = 0  )

inline

Definition at line 32 of file BranchParam1.hh.

Member Function Documentation

core::Real protocols::branch_angle::BranchParam1::m1_b1_Ktheta ( ) const

inline

get Ktheta for mainchain atom 1 - branching atom 1 angle

Definition at line 66 of file BranchParam1.hh.

References m1_b1_Ktheta_.

Referenced by protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef1(), and protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef2().

core::Real protocols::branch_angle::BranchParam1::m1_b1_theta0 ( ) const

inline

get theta0 for mainchain atom 1 - branching atom 1 angle

Definition at line 73 of file BranchParam1.hh.

References m1_b1_theta0_.

Referenced by protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef1(), and protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef2().

core::Real protocols::branch_angle::BranchParam1::m1_m2_Ktheta ( ) const

inline

get Ktheta for mainchain atom 1 - mainchain atom 1 angle

Definition at line 52 of file BranchParam1.hh.

References m1_m2_Ktheta_.

Referenced by protocols::branch_angle::BranchAngleOptimizer::overall_params(), protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef1(), and protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef2().

core::Real protocols::branch_angle::BranchParam1::m1_m2_theta0 ( ) const

inline

get theta0 for mainchain atom 1 - mainchain atom 1 angle

Definition at line 59 of file BranchParam1.hh.

References m1_m2_theta0_.

Referenced by protocols::branch_angle::BranchAngleOptimizer::overall_params(), protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef1(), and protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef2().

core::Real protocols::branch_angle::BranchParam1::m2_b1_Ktheta ( ) const

inline

get Ktheta for mainchain atom 2 - branching atom 1 angle

Definition at line 80 of file BranchParam1.hh.

References m2_b1_Ktheta_.

Referenced by protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef1(), and protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef2().

core::Real protocols::branch_angle::BranchParam1::m2_b1_theta0 ( ) const

inline

get theta0 for mainchain atom 2 - branching atom 1 angle

Definition at line 87 of file BranchParam1.hh.

References m2_b1_theta0_.

Referenced by protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef1(), and protocols::branch_angle::BranchAngleOptimizer::write_undefined_coef2().

Friends And Related Function Documentation

bool operator< ( BranchParam1 const &  a, BranchParam1 const &  b  )

friend

a is LOWER than b by a given tolerance

Definition at line 96 of file BranchParam1.hh.

Member Data Documentation

core::Real protocols::branch_angle::BranchParam1::m1_b1_Ktheta_

protected

Definition at line 138 of file BranchParam1.hh.

Referenced by m1_b1_Ktheta().

core::Real protocols::branch_angle::BranchParam1::m1_b1_theta0_

protected

Definition at line 139 of file BranchParam1.hh.

Referenced by m1_b1_theta0().

core::Real protocols::branch_angle::BranchParam1::m1_m2_Ktheta_

protected

Definition at line 136 of file BranchParam1.hh.

Referenced by m1_m2_Ktheta().

core::Real protocols::branch_angle::BranchParam1::m1_m2_theta0_

protected

Definition at line 137 of file BranchParam1.hh.

Referenced by m1_m2_theta0().

core::Real protocols::branch_angle::BranchParam1::m2_b1_Ktheta_

protected

Definition at line 140 of file BranchParam1.hh.

Referenced by m2_b1_Ktheta().

core::Real protocols::branch_angle::BranchParam1::m2_b1_theta0_

protected

Definition at line 141 of file BranchParam1.hh.

Referenced by m2_b1_theta0().

core::Real protocols::branch_angle::BranchParam1::tolerance_

protected

Definition at line 143 of file BranchParam1.hh.

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

• src/protocols/branch_angle/BranchParam1.hh