core::kinematics::inverse::InternalCoordGeometry Struct Reference

#include <jump_from_internal_coords.hh>

Public Member Functions
void	init_from_current (conformation::Conformation const &conformation, InternalCoordAtoms const &ABC, InternalCoordAtoms const &DEF)
	set all six values using their current configuration in the conformation More...

Public Attributes
Real	A_B_C_D_torsion_angle_rad = 0
Real	B_C_D_bond_angle_rad = 0
Real	C_D_dist_Ang = 0
Real	B_C_D_E_torsion_angle_rad = 0
Real	C_D_E_bond_angle_rad = 0
Real	C_D_E_F_torsion_angle_rad = 0

Member Function Documentation

init_from_current()

void core::kinematics::inverse::InternalCoordGeometry::init_from_current	(	conformation::Conformation const &	conformation,
		InternalCoordAtoms const &	ABC,
		InternalCoordAtoms const &	DEF
	)

set all six values using their current configuration in the conformation

References A_B_C_D_torsion_angle_rad, core::chemical::element::B, B_C_D_bond_angle_rad, B_C_D_E_torsion_angle_rad, core::chemical::element::C, C_D_dist_Ang, C_D_E_bond_angle_rad, C_D_E_F_torsion_angle_rad, core::kinematics::inverse::InternalCoordAtoms::child, core::id::D, core::chemical::element::F, core::kinematics::inverse::InternalCoordAtoms::grandparent, core::kinematics::inverse::InternalCoordAtoms::parent, and core::conformation::Conformation::xyz().

Member Data Documentation

A_B_C_D_torsion_angle_rad

Real core::kinematics::inverse::InternalCoordGeometry::A_B_C_D_torsion_angle_rad = 0

Referenced by init_from_current(), and core::kinematics::inverse::jump_from_internal_coords().

B_C_D_bond_angle_rad

Real core::kinematics::inverse::InternalCoordGeometry::B_C_D_bond_angle_rad = 0

Referenced by init_from_current(), and core::kinematics::inverse::jump_from_internal_coords().

B_C_D_E_torsion_angle_rad

Real core::kinematics::inverse::InternalCoordGeometry::B_C_D_E_torsion_angle_rad = 0

Referenced by init_from_current(), and core::kinematics::inverse::jump_from_internal_coords().

C_D_dist_Ang

Real core::kinematics::inverse::InternalCoordGeometry::C_D_dist_Ang = 0

Referenced by init_from_current(), and core::kinematics::inverse::jump_from_internal_coords().

C_D_E_bond_angle_rad

Real core::kinematics::inverse::InternalCoordGeometry::C_D_E_bond_angle_rad = 0

Referenced by init_from_current(), and core::kinematics::inverse::jump_from_internal_coords().

C_D_E_F_torsion_angle_rad

Real core::kinematics::inverse::InternalCoordGeometry::C_D_E_F_torsion_angle_rad = 0

Referenced by init_from_current(), and core::kinematics::inverse::jump_from_internal_coords().

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

• src/core/kinematics/inverse/jump_from_internal_coords.hh
• src/core/kinematics/inverse/jump_from_internal_coords.cc