Parameters for the rigid_bond/SHAKE/RATTLE ALGORITHM. More...

#include <rigid_bond.hpp>

Public Member Functions
double	cutoff () const

	RigidBond (double d, double p_tol, double v_tol)

Public Attributes
double	d2
	Square of the length of Constrained Bond.

double	p_tol
	Positional Tolerance/Accuracy value for termination of RATTLE/SHAKE iterations during position corrections.

double	v_tol
	Velocity Tolerance/Accuracy for termination of RATTLE/SHAKE iterations during velocity corrections.

Static Public Attributes
static constexpr int	num = 1

Detailed Description

Parameters for the rigid_bond/SHAKE/RATTLE ALGORITHM.

Definition at line 33 of file rigid_bond.hpp.

Constructor & Destructor Documentation

◆ RigidBond()

RigidBond::RigidBond	(	double	d,
		double	p_tol,
		double	v_tol
	)

inline

Definition at line 49 of file rigid_bond.hpp.

References p_tol, and v_tol.

Member Function Documentation

◆ cutoff()

double RigidBond::cutoff ( ) const

inline

Definition at line 45 of file rigid_bond.hpp.

References d2.

Member Data Documentation

◆ d2

double RigidBond::d2

Square of the length of Constrained Bond.

Definition at line 35 of file rigid_bond.hpp.

Referenced by cutoff().

◆ num

constexpr int RigidBond::num = 1

staticconstexpr

Definition at line 47 of file rigid_bond.hpp.

◆ p_tol

double RigidBond::p_tol

Positional Tolerance/Accuracy value for termination of RATTLE/SHAKE iterations during position corrections.

Definition at line 39 of file rigid_bond.hpp.

Referenced by RigidBond().

◆ v_tol

double RigidBond::v_tol

Velocity Tolerance/Accuracy for termination of RATTLE/SHAKE iterations during velocity corrections.

Definition at line 43 of file rigid_bond.hpp.