SteepestDescent Struct Reference

Steepest descent algorithm. More...

#include <steepest_descent.hpp>

Public Member Functions
	SteepestDescent ()=default
	SteepestDescent (double f_max, double gamma, double max_displacement)
bool	propagate (CellStructure &cell_structure) const
	Run steepest descent algorithm.

Public Attributes
double	f_max = 0.
	Maximal particle force or torque.
double	gamma = 0.
	Dampening constant.
double	max_displacement = 0.
	Maximal particle displacement or rotation.

Detailed Description

Steepest descent algorithm.

Definition at line 27 of file steepest_descent.hpp.

Constructor & Destructor Documentation

SteepestDescent() [1/2]

SteepestDescent::SteepestDescent ( )

default

SteepestDescent() [2/2]

SteepestDescent::SteepestDescent	(	double	f_max,
		double	gamma,
		double	max_displacement
	)

Definition at line 97 of file steepest_descent.cpp.

References f_max, gamma, and max_displacement.

Member Function Documentation

propagate()

bool SteepestDescent::propagate

(

CellStructure &

cell_structure

)

const

Run steepest descent algorithm.

Returns

whether the maximum force/torque encountered is below the user limit f_max.

Definition at line 42 of file steepest_descent.cpp.

References comm_cart, f_max, gamma, CellStructure::local_particles(), local_rotate_particle(), max_displacement, Cells::RESORT_LOCAL, CellStructure::set_resort_particles(), and Utils::sqr().

Member Data Documentation

f_max

double SteepestDescent::f_max = 0.

Maximal particle force or torque.

If the maximal force experienced by particles in the system (in any direction) is inferior to this threshold, minimization stops.

Definition at line 34 of file steepest_descent.hpp.

Referenced by propagate(), and SteepestDescent().

gamma

double SteepestDescent::gamma = 0.

Dampening constant.

Definition at line 36 of file steepest_descent.hpp.

Referenced by propagate(), and SteepestDescent().

max_displacement

double SteepestDescent::max_displacement = 0.

Maximal particle displacement or rotation.

Maximal distance in MD units of length or rotation in radians that a particle can experience during one integration step, in one direction.

Definition at line 43 of file steepest_descent.hpp.

Referenced by propagate(), and SteepestDescent().

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

• steepest_descent.hpp
• steepest_descent.cpp