Scafacos::Coulomb Struct Reference

Abstraction of a Coulomb method from the ScaFaCoS library. More...

#include <Coulomb.hpp>

Inheritance diagram for Scafacos::Coulomb:

Collaboration diagram for Scafacos::Coulomb:

Public Member Functions
	Coulomb (MPI_Comm comm, std::string method, std::string parameters)
void	set_runtime_parameters (double const *box_l, int const *periodicity, int total_particles)
	Set box geometry and number of particles.
void	run (std::vector< double > &charges, std::vector< double > &positions, std::vector< double > &fields, std::vector< double > &potentials)
	Calculate the fields and potentials for charges.
void	set_near_field_delegation (bool delegate)
	Delegate the short-range calculation.
bool	get_near_field_delegation () const
double	pair_force (double dist) const
	Calculate short-range pair force.
double	pair_energy (double dist) const
	Calculate short-range pair energy.
void	tune (std::vector< double > &charges, std::vector< double > &positions)
	Tune parameters.
double	r_cut () const
	Get short-range cutoff (0.0 if not supported by the method).
void	set_r_cut (double r_cut)
	Set short-range cutoff.
Public Member Functions inherited from Scafacos::Scafacos
	Scafacos (MPI_Comm comm, std::string method, std::string parameters)
	~Scafacos ()
std::string	get_parameters () const
	Get the parameters from the library.
std::string	get_method () const
	Get active method name.
void	set_runtime_parameters (double const *box_l, int const *periodicity, int total_particles, int near_field_flag)
	Set box geometry, number of particles and calculation type.

Additional Inherited Members
Static Public Member Functions inherited from Scafacos::Scafacos
static std::vector< std::string >	available_methods ()
	Get a list of methods supported by the library.
Protected Attributes inherited from Scafacos::Scafacos
FCS	m_handle
	Handle from the library.

Detailed Description

Abstraction of a Coulomb method from the ScaFaCoS library.

Definition at line 35 of file Coulomb.hpp.

Constructor & Destructor Documentation

Coulomb()

Scafacos::Coulomb::Coulomb	(	MPI_Comm	comm,
		std::string	method,
		std::string	parameters
	)

Definition at line 33 of file Coulomb.cpp.

References Scafacos::Scafacos::m_handle.

Member Function Documentation

get_near_field_delegation()

bool Scafacos::Coulomb::get_near_field_delegation ( ) const

inline

Definition at line 56 of file Coulomb.hpp.

pair_energy()

double Scafacos::Coulomb::pair_energy ( double  dist ) const

inline

Calculate short-range pair energy.

Definition at line 70 of file Coulomb.hpp.

References Scafacos::Scafacos::m_handle.

pair_force()

double Scafacos::Coulomb::pair_force ( double  dist ) const

inline

Calculate short-range pair force.

Definition at line 59 of file Coulomb.hpp.

References Scafacos::Scafacos::m_handle.

r_cut()

double Scafacos::Coulomb::r_cut

(

)

const

Get short-range cutoff (0.0 if not supported by the method).

Definition at line 61 of file Coulomb.cpp.

References Scafacos::Scafacos::m_handle, and r_cut().

Referenced by r_cut(), and set_r_cut().

run()

void Scafacos::Coulomb::run	(	std::vector< double > &	charges,
		std::vector< double > &	positions,
		std::vector< double > &	fields,
		std::vector< double > &	potentials
	)

Calculate the fields and potentials for charges.

Definition at line 76 of file Coulomb.cpp.

References handle_error, Scafacos::Scafacos::m_handle, and tune().

set_near_field_delegation()

void Scafacos::Coulomb::set_near_field_delegation

(

bool

delegate

)

Delegate the short-range calculation.

By default, ESPResSo calculates the short-range forces and energies if the chosen ScaFaCoS method support delegation. This decision can be overriden to obtain the result from a full ScaFaCos calculation.

Parameters

delegate

Delegate short-range calculation to ESPResSo if true, or to ScaFaCoS if false.

Definition at line 49 of file Coulomb.cpp.

References Scafacos::Scafacos::get_method(), handle_error, and Scafacos::Scafacos::m_handle.

set_r_cut()

void Scafacos::Coulomb::set_r_cut

(

double

r_cut

)

Set short-range cutoff.

Definition at line 70 of file Coulomb.cpp.

References Scafacos::Scafacos::m_handle, and r_cut().

set_runtime_parameters()

void Scafacos::Coulomb::set_runtime_parameters	(	double const *	box_l,
		int const *	periodicity,
		int	total_particles
	)

Set box geometry and number of particles.

Definition at line 41 of file Coulomb.cpp.

References Scafacos::Scafacos::set_runtime_parameters().

tune()

void Scafacos::Coulomb::tune	(	std::vector< double > &	charges,
		std::vector< double > &	positions
	)

Tune parameters.

Definition at line 90 of file Coulomb.cpp.

References handle_error, and Scafacos::Scafacos::m_handle.

Referenced by run().

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

• Coulomb.hpp
• Coulomb.cpp