public interface definitions for the main solver-independent functionality of the ScaFaCoS library More...

#include <mpi.h>
#include "fcs_definitions.h"
#include "fcs_result_p.h"

Include dependency graph for fcs_interface_p.h:

Macros
#define	FCS_NULL NULL

#define	fcs_set_dimension fcs_set_dimensions

#define	fcs_get_dimension fcs_get_dimensions

#define	fcs_set_offset fcs_set_box_origin

#define	fcs_get_offset fcs_get_box_origin

#define	fcs_printHandle fcs_print_parameters

#define	fcs_method_has_near fcs_delegate_near_field

#define	fcs_parser fcs_set_parameters

#define	fcs_require_virial fcs_set_compute_virial

Typedefs
typedef struct _FCS_t *	FCS
	FCS-object representing an FCS solver. More...

Functions
FCSResult	fcs_init (FCS new_handle, const char method_name, MPI_Comm communicator)
	function to initialize an FCS solver More...

FCSResult	fcs_destroy (FCS handle)
	function to destroy an FCS solver More...

fcs_int	fcs_get_method (FCS handle)
	function to return the numerical identifier of the solver method More...

const char *	fcs_get_method_name (FCS handle)
	function to return the name of the solver method More...

MPI_Comm	fcs_get_communicator (FCS handle)
	function to return the MPI communicator used for the parallel execution More...

FCSResult	fcs_set_common (FCS handle, fcs_int near_field_flag, const fcs_float box_a, const fcs_float box_b, const fcs_float box_c, const fcs_float box_origin, const fcs_int *periodicity, fcs_int total_particles)
	function to set all obligatory parameters for an FCS solver More...

FCSResult	fcs_set_dimensions (FCS handle, fcs_int dim)
	function to set the dimensions of the system More...

fcs_int	fcs_get_dimensions (FCS handle)
	function to return the dimensions of the system More...

FCSResult	fcs_set_near_field_flag (FCS handle, fcs_int near_field_flag)
	function to set the near-field flag More...

fcs_int	fcs_get_near_field_flag (FCS handle)
	function to return the near-field flag More...

FCSResult	fcs_set_redistribute (FCS handle, fcs_int redistribute)
	function to set the redistribution of particles before the computations (and back after the computations) More...

fcs_int	fcs_get_redistribute (FCS handle)
	function to return the particle redistribution setting More...

FCSResult	fcs_set_box_a (FCS handle, const fcs_float *box_a)
	function to set the first base vector of the system box More...

const fcs_float *	fcs_get_box_a (FCS handle)
	function to return the first base vector of the system box More...

FCSResult	fcs_set_box_b (FCS handle, const fcs_float *box_b)
	function to set the second base vector of the system box More...

const fcs_float *	fcs_get_box_b (FCS handle)
	function to return the second base vector of the system box More...

FCSResult	fcs_set_box_c (FCS handle, const fcs_float *box_c)
	function to set the third base vector of the system box More...

const fcs_float *	fcs_get_box_c (FCS handle)
	function to return the third base vector of the system box More...

FCSResult	fcs_set_box_origin (FCS handle, const fcs_float *box_origin)
	function to set the origin vector of the system box More...

const fcs_float *	fcs_get_box_origin (FCS handle)
	function function to return the origin vector of the system box More...

FCSResult	fcs_set_periodicity (FCS handle, const fcs_int *periodicity)
	function to set the periodicity of the system More...

const fcs_int *	fcs_get_periodicity (FCS handle)
	function to return the periodicity of the system More...

FCSResult	fcs_set_total_particles (FCS handle, fcs_int total_particles)
	function to set the total number of particles in the system More...

fcs_int	fcs_get_total_particles (FCS handle)
	function to return the total number of particles in the system More...

FCSResult	fcs_set_max_local_particles (FCS handle, fcs_int max_local_particles)
	function to set the maximum number of particles that can be stored in the specified local particle data arrays More...

fcs_int	fcs_get_max_local_particles (FCS handle)
	function to return the maximum number of particles that can be stored in the specified local particle data arrays More...

FCSResult	fcs_set_tolerance (FCS handle, fcs_int tolerance_type, fcs_float tolerance)
	function to set the error tolerance of the FCS solver More...

FCSResult	fcs_get_tolerance (FCS handle, fcs_int tolerance_type, fcs_float tolerance)
	function to return the error tolerance of the FCS solver More...

FCSResult	fcs_set_r_cut (FCS handle, fcs_float r_cut)
	function to set a user-defined cutoff radius for the near-field computations of the FCS solver (if supported) More...

FCSResult	fcs_unset_r_cut (FCS handle)
	function to disable a user-defined cutoff radius for the near-field computations of the FCS solver (if supported) More...

FCSResult	fcs_get_r_cut (FCS handle, fcs_float *r_cut)
	function to return the user-defined cutoff radius for the near-field computations of the FCS solver (if supported) More...

FCSResult	fcs_set_parameters (FCS handle, const char *parameters, fcs_int continue_on_errors)
	function to set the parameters of the FCS solver based on a parameter string More...

FCSResult	fcs_print_parameters (FCS handle)
	function to print the parameters of an FCS solver to stdout More...

FCSResult	fcs_tune (FCS handle, fcs_int local_particles, fcs_float positions, fcs_float charges)
	function to tune method specific parameters depending on the particles More...

FCSResult	fcs_run (FCS handle, fcs_int local_particles, fcs_float positions, fcs_float charges, fcs_float field, fcs_float potentials)
	function to run the solver method More...

FCSResult	fcs_compute_dipole_correction (FCS handle, fcs_int local_particles, fcs_float positions, fcs_float charges, fcs_float epsilon, fcs_float field_correction, fcs_float energy_correction)
	function to compute the correction to the field and total energy when periodic boundary conditions with a finite dielectric constant of the surrounding medium epsilon are used More...

FCSResult	fcs_get_near_field_delegation (FCS handle, fcs_int *near_field_delegation)
	function to return whether the solver method supports the delegation of near-field computations to an external application More...

FCSResult	fcs_compute_near (FCS handle, fcs_float dist, fcs_float potential, fcs_float field)
	function to compute the near-field components of the potential and the field for the solver method More...

FCSResult	fcs_compute_near_potential (FCS handle, fcs_float dist, fcs_float *potential)
	function to compute the near-field component of the potential for the solver method More...

FCSResult	fcs_compute_near_field (FCS handle, fcs_float dist, fcs_float *field)
	function to compute the near-field component of the field for the solver method More...

FCSResult	fcs_set_compute_virial (FCS handle, fcs_int compute_virial)
	function to set whether the virial should be computed More...

FCSResult	fcs_get_compute_virial (FCS handle, fcs_int *compute_virial)
	function to return whether the virial should be computed More...

FCSResult	fcs_get_virial (FCS handle, fcs_float *virial)
	function to return the comuputed virial More...

FCSResult	fcs_set_max_particle_move (FCS handle, fcs_float max_particle_move)
	function to set the maximum distance the particles have moved since the call of fcs_run More...

FCSResult	fcs_set_resort (FCS handle, fcs_int resort)
	function to set whether resort support is requested (default is no resort support) if resort support is requested (and supported by the solver) then the solver tries to retain its sorted particle data order, i.e., the distribution and order of the given particles is changed by fcs_run such that the position, charge, field, and potential values correspond to the sorted particle order of the solver, this can only be performed successfully if the local sizes of the particle arrays (specified by the local_max_particles of fcs_run) on all processes are large enough to store the sorted particle order, after performing fcs_run, function fcs_get_resort_availability can be used to determine whether resort support is available or not, if resort support is available then fcs_get_resort_particles returns the new local number of particles and fcs_resort_[ints,floats,bytes] can be used to bring additional particle data into the new sorted order More...

FCSResult	fcs_get_resort (FCS handle, fcs_int *resort)
	function to return whether resort support is requested More...

FCSResult	fcs_get_resort_availability (FCS handle, fcs_int *availability)
	function to return whether resort support is available after executing fcs_run More...

FCSResult	fcs_get_resort_particles (FCS handle, fcs_int *resort_particles)
	function to return the new local number of particles More...

FCSResult	fcs_resort_ints (FCS handle, fcs_int src, fcs_int dst, fcs_int n)
	function to sort additional integer particle data into the new sorted particle order More...

FCSResult	fcs_resort_floats (FCS handle, fcs_float src, fcs_float dst, fcs_int n)
	function to sort additional float particle data into the new sorted particle order More...

FCSResult	fcs_resort_bytes (FCS handle, void src, void dst, fcs_int n)
	function to sort additional byte particle data into the new sorted particle order More...

Detailed Description

public interface definitions for the main solver-independent functionality of the ScaFaCoS library

Author: Rene Halver, Olaf Lenz, Michael Hofmann

Definition in file fcs_interface_p.h.

Macro Definition Documentation

◆ fcs_get_dimension

#define fcs_get_dimension fcs_get_dimensions

Definition at line 521 of file fcs_interface_p.h.

◆ fcs_get_offset

#define fcs_get_offset fcs_get_box_origin

Definition at line 523 of file fcs_interface_p.h.

◆ fcs_method_has_near

#define fcs_method_has_near fcs_delegate_near_field

Definition at line 525 of file fcs_interface_p.h.

◆ FCS_NULL

#define FCS_NULL NULL

Definition at line 49 of file fcs_interface_p.h.

◆ fcs_parser

#define fcs_parser fcs_set_parameters

Definition at line 526 of file fcs_interface_p.h.

◆ fcs_printHandle

#define fcs_printHandle fcs_print_parameters

Definition at line 524 of file fcs_interface_p.h.

◆ fcs_require_virial

#define fcs_require_virial fcs_set_compute_virial

Definition at line 527 of file fcs_interface_p.h.

◆ fcs_set_dimension

#define fcs_set_dimension fcs_set_dimensions

Definition at line 520 of file fcs_interface_p.h.

◆ fcs_set_offset

#define fcs_set_offset fcs_set_box_origin

Definition at line 522 of file fcs_interface_p.h.

Typedef Documentation

◆ FCS

typedef struct _FCS_t* FCS

FCS-object representing an FCS solver.

Definition at line 47 of file fcs_interface_p.h.

Function Documentation

◆ fcs_compute_dipole_correction()

FCSResult fcs_compute_dipole_correction	(	FCS	handle,
		fcs_int	local_particles,
		fcs_float *	positions,
		fcs_float *	charges,
		fcs_float	epsilon,
		fcs_float *	field_correction,
		fcs_float *	energy_correction
	)

function to compute the correction to the field and total energy when periodic boundary conditions with a finite dielectric constant of the surrounding medium epsilon are used

Parameters

	handle	FCS-object representing an FCS solver
	local_particles	local number of particles
	positions	positions of the local particles. These positions should NOT be folded into the system box.
	charges	charges of the local particles
	epsilon	value of the dielectric constant of the surrounding medium. For metallic boundary conditions, use -1.0 (or simply do not use this function!).
[out]	field_correction	required correction to the field values caused by the dipole term.
[out]	energy_correction	required correction to the total energy caused by the dipole term.

Returns: FCSResult-object containing the return state

◆ fcs_compute_near()

FCSResult fcs_compute_near	(	FCS	handle,
		fcs_float	dist,
		fcs_float *	potential,
		fcs_float *	field
	)

function to compute the near-field components of the potential and the field for the solver method

Parameters

handle	FCS-object representing an FCS solver
dist	distance between interacting particles
potential	near-field component of the potential
field	near-field component of the field

Note: The computed near-field components of the potential and the field do NOT include the charge values of the charges of the interacting particles.

Note: For performance reasons, this function does not perform any error checking. It is the responsibility of the user of this function to use it only (1) with a valid FCS-object, (2) when the FCS solver supports the delegation of near-field computations, and (3) all necessary parameters of the FCS solver are set (e.g., with fcs_set_common, fcs_set_... setters, or after fcs_run). Furthermore, it is the responsibility of the user of this function to use only dist values between 0.0 and the user-defined cutoff radius of the near-field computations (see fcs_set_r_cut).

◆ fcs_compute_near_field()

FCSResult fcs_compute_near_field	(	FCS	handle,
		fcs_float	dist,
		fcs_float *	field
	)

function to compute the near-field component of the field for the solver method

Parameters

handle	FCS-object representing an FCS solver
dist	distance between interacting particles
field	near-field component of the field

Returns: FCSResult-object containing the return state

Note: See fcs_compute_near for details.

◆ fcs_compute_near_potential()

FCSResult fcs_compute_near_potential	(	FCS	handle,
		fcs_float	dist,
		fcs_float *	potential
	)

function to compute the near-field component of the potential for the solver method

Parameters

handle	FCS-object representing an FCS solver
dist	distance between interacting particles
potential	near-field component of the potential

Returns: FCSResult-object containing the return state

Note: See fcs_compute_near for details.

◆ fcs_destroy()

FCSResult fcs_destroy ( FCS handle )

function to destroy an FCS solver

Parameters

handle FCS-object representing an FCS solver

Returns: FCSResult-object containing the return state

◆ fcs_get_box_a()

const fcs_float* fcs_get_box_a ( FCS handle )

function to return the first base vector of the system box

Parameters

handle FCS-object representing an FCS solver

Returns: first base vector of the system box

◆ fcs_get_box_b()

const fcs_float* fcs_get_box_b ( FCS handle )

function to return the second base vector of the system box

Parameters

handle FCS-object representing an FCS solver

Returns: second base vector of the system box

◆ fcs_get_box_c()

const fcs_float* fcs_get_box_c ( FCS handle )

function to return the third base vector of the system box

Parameters

handle FCS-object representing an FCS solver

Returns: third base vector of the system box

◆ fcs_get_box_origin()

const fcs_float* fcs_get_box_origin ( FCS handle )

function function to return the origin vector of the system box

Parameters

handle FCS-object representing an FCS solver

Returns: origin vector of the system box

◆ fcs_get_communicator()

MPI_Comm fcs_get_communicator ( FCS handle )

function to return the MPI communicator used for the parallel execution

Parameters

handle FCS-object representing an FCS solver

Returns: MPI communicator used for the parallel execution

◆ fcs_get_compute_virial()

FCSResult fcs_get_compute_virial	(	FCS	handle,
		fcs_int *	compute_virial
	)

function to return whether the virial should be computed

Parameters

handle	FCS-object representing an FCS solver
compute_virial	whether the virial should be computed

Returns: FCSResult-object containing the return state

◆ fcs_get_dimensions()

fcs_int fcs_get_dimensions ( FCS handle )

function to return the dimensions of the system

Parameters

handle FCS handle representing an FCS solver object

Returns: dim dimensions of the system

◆ fcs_get_max_local_particles()

fcs_int fcs_get_max_local_particles ( FCS handle )

function to return the maximum number of particles that can be stored in the specified local particle data arrays

Parameters

handle FCS-object representing an FCS solver

Returns: maximum number of particles that can be stored locally

◆ fcs_get_method()

fcs_int fcs_get_method ( FCS handle )

function to return the numerical identifier of the solver method

Parameters

handle FCS-object representing an FCS solver

Returns: numerical identifier of the solver method

◆ fcs_get_method_name()

const char* fcs_get_method_name ( FCS handle )

function to return the name of the solver method

Parameters

handle FCS-object representing an FCS solver

Returns: name of the solver method

◆ fcs_get_near_field_delegation()

FCSResult fcs_get_near_field_delegation	(	FCS	handle,
		fcs_int *	near_field_delegation
	)

function to return whether the solver method supports the delegation of near-field computations to an external application

Parameters

handle	FCS-object representing an FCS solver
near_field_delegation	whether the delegation of near field computation is supported

Returns: FCSResult-object containing the return state

◆ fcs_get_near_field_flag()

fcs_int fcs_get_near_field_flag ( FCS handle )

function to return the near-field flag

Parameters

handle FCS-object representing an FCS solver

Returns: value of near-field flag (see fcs_set_near_field_flag)

◆ fcs_get_periodicity()

const fcs_int* fcs_get_periodicity ( FCS handle )

function to return the periodicity of the system

Parameters

handle FCS-object representing an FCS solver

Returns: periodicity of the system (see fcs_set_periodicity)

◆ fcs_get_r_cut()

FCSResult fcs_get_r_cut	(	FCS	handle,
		fcs_float *	r_cut
	)

function to return the user-defined cutoff radius for the near-field computations of the FCS solver (if supported)

Parameters

handle	FCS handle representing an FCS solver object
r_cut	cutoff radius for the near-field computations

Returns: FCSResult-object containing the return state

◆ fcs_get_redistribute()

fcs_int fcs_get_redistribute ( FCS handle )

function to return the particle redistribution setting

Parameters

handle FCS-object representing an FCS solver

Returns: value of the particle redistribution setting (see fcs_set_redistribute)

◆ fcs_get_resort()

FCSResult fcs_get_resort	(	FCS	handle,
		fcs_int *	resort
	)

function to return whether resort support is requested

Parameters

handle	FCS-object representing an FCS solver
resort	whether resort support is requested

Returns: FCSResult-object containing the return state

◆ fcs_get_resort_availability()

FCSResult fcs_get_resort_availability	(	FCS	handle,
		fcs_int *	availability
	)

function to return whether resort support is available after executing fcs_run

Parameters

handle	FCS-object representing an FCS solver
availability	whether resort support is available

Returns: FCSResult-object containing the return state

◆ fcs_get_resort_particles()

FCSResult fcs_get_resort_particles	(	FCS	handle,
		fcs_int *	resort_particles
	)

function to return the new local number of particles

Parameters

handle	FCS-object representing an FCS solver
resort_particles	new local number of particles

Returns: FCSResult-object containing the return state

◆ fcs_get_tolerance()

FCSResult fcs_get_tolerance	(	FCS	handle,
		fcs_int *	tolerance_type,
		fcs_float *	tolerance
	)

function to return the error tolerance of the FCS solver

Parameters

handle	FCS-object representing an FCS solver
tolerance_type	constant to select the type of the error tolerance value (see fcs_definitions.h)
tolerance	error tolerance value

Returns: FCSResult-object containing the return state

◆ fcs_get_total_particles()

fcs_int fcs_get_total_particles ( FCS handle )

function to return the total number of particles in the system

Parameters

handle FCS-object representing an FCS solver

Returns: total number of particles in the system

◆ fcs_get_virial()

FCSResult fcs_get_virial	(	FCS	handle,
		fcs_float *	virial
	)

function to return the comuputed virial

Parameters

handle	FCS-object representing an FCS solver
virial	computed virial

Returns: FCSResult-object containing the return state

◆ fcs_init()

FCSResult fcs_init	(	FCS *	new_handle,
		const char *	method_name,
		MPI_Comm	communicator
	)

function to initialize an FCS solver

Parameters

new_handle	pointer to an FCS-object that will represent the FCS solver
method_name	string for selecting the solver method
communicator	MPI communicator to be used for the parallel execution

Returns: FCSResult-object containing the return state

◆ fcs_print_parameters()

FCSResult fcs_print_parameters ( FCS handle )

function to print the parameters of an FCS solver to stdout

Parameters

handle FCS-object representing an FCS solver

Returns: FCSResult-object containing the return state

◆ fcs_resort_bytes()

FCSResult fcs_resort_bytes	(	FCS	handle,
		void *	src,
		void *	dst,
		fcs_int	n
	)

function to sort additional byte particle data into the new sorted particle order

Parameters

handle	FCS-object representing an FCS solver
src	array of byte values in unsorted (original) order
dst	array to store the sorted byte values
n	fcs_int number of byte values for each particle

Returns: FCSResult-object containing the return state

◆ fcs_resort_floats()

FCSResult fcs_resort_floats	(	FCS	handle,
		fcs_float *	src,
		fcs_float *	dst,
		fcs_int	n
	)

function to sort additional float particle data into the new sorted particle order

Parameters

handle	FCS-object representing an FCS solver
src	array of float values in unsorted (original) order
dst	array to store the sorted float values
n	fcs_int number of float values for each particle

Returns: FCSResult-object containing the return state

◆ fcs_resort_ints()

FCSResult fcs_resort_ints	(	FCS	handle,
		fcs_int *	src,
		fcs_int *	dst,
		fcs_int	n
	)

function to sort additional integer particle data into the new sorted particle order

Parameters

handle	FCS-object representing an FCS solver
src	array of integer values in unsorted (original) order
dst	array to store the sorted integer values
n	number of integer values for each particle

Returns: FCSResult-object containing the return state

◆ fcs_run()

FCSResult fcs_run	(	FCS	handle,
		fcs_int	local_particles,
		fcs_float *	positions,
		fcs_float *	charges,
		fcs_float *	field,
		fcs_float *	potentials
	)

function to run the solver method

Parameters

handle	FCS-object representing an FCS solver
local_particles	local number of particles
positions	positions of the local particles
charges	charges of the local particles
field	calculated field values of the local particles
potentials	calculated potential values of the local particles

Returns: FCSResult-object containing the return state

◆ fcs_set_box_a()

FCSResult fcs_set_box_a	(	FCS	handle,
		const fcs_float *	box_a
	)

function to set the first base vector of the system box

Parameters

handle	FCS-object representing an FCS solver
box_a	first base vector of the system box

Returns: FCSResult-object containing the return state

◆ fcs_set_box_b()

FCSResult fcs_set_box_b	(	FCS	handle,
		const fcs_float *	box_b
	)

function to set the second base vector of the system box

Parameters

handle	FCS-object representing an FCS solver
box_b	second base vector of the system box

Returns: FCSResult-object containing the return state

◆ fcs_set_box_c()

FCSResult fcs_set_box_c	(	FCS	handle,
		const fcs_float *	box_c
	)

function to set the third base vector of the system box

Parameters

handle	FCS-object representing an FCS solver
box_c	third base vector of the system box

Returns: FCSResult-object containing the return state

◆ fcs_set_box_origin()

FCSResult fcs_set_box_origin	(	FCS	handle,
		const fcs_float *	box_origin
	)

function to set the origin vector of the system box

Parameters

handle	FCS-object representing an FCS solver
box_origin	origin vector of the system box

Returns: FCSResult-object containing the return state

◆ fcs_set_common()

FCSResult fcs_set_common	(	FCS	handle,
		fcs_int	near_field_flag,
		const fcs_float *	box_a,
		const fcs_float *	box_b,
		const fcs_float *	box_c,
		const fcs_float *	box_origin,
		const fcs_int *	periodicity,
		fcs_int	total_particles
	)

function to set all obligatory parameters for an FCS solver

Parameters

handle	FCS-object representing an FCS solver
near_field_flag	whether near-field computations should be performed by the solver method (value 1) or not (value 0)
box_a	first base vector of the system box
box_b	second base vector of the system box
box_c	third base vector of the system box
box_origin	origin vector of the system box
periodicity	periodicity of the system in each dimension (value 0: open, value 1: periodic)
total_particles	total number of particles in the system

Returns: FCSResult-object containing the return state

◆ fcs_set_compute_virial()

FCSResult fcs_set_compute_virial	(	FCS	handle,
		fcs_int	compute_virial
	)

function to set whether the virial should be computed

Parameters

handle	FCS-object representing an FCS solver
compute_virial	whether the virial should be computed

Returns: FCSResult-object containing the return state

◆ fcs_set_dimensions()

FCSResult fcs_set_dimensions	(	FCS	handle,
		fcs_int	dim
	)

function to set the dimensions of the system

Parameters

handle	FCS-object representing an FCS solver
dim	dimensions of the system (values 1-3, default: 3)

Returns: FCSResult-object containing the return state

◆ fcs_set_max_local_particles()

FCSResult fcs_set_max_local_particles	(	FCS	handle,
		fcs_int	max_local_particles
	)

function to set the maximum number of particles that can be stored in the specified local particle data arrays

Parameters

handle	FCS-object representing an FCS solver
max_local_particles	maximum number of particles that can be stored locally

Returns: FCSResult-object containing the return state

◆ fcs_set_max_particle_move()

FCSResult fcs_set_max_particle_move	(	FCS	handle,
		fcs_float	max_particle_move
	)

function to set the maximum distance the particles have moved since the call of fcs_run

Parameters

handle	FCS-object representing an FCS solver
max_particle_move	maximum distance the particles have moved

Returns: FCSResult-object containing the return state

◆ fcs_set_near_field_flag()

FCSResult fcs_set_near_field_flag	(	FCS	handle,
		fcs_int	near_field_flag
	)

function to set the near-field flag

Parameters

handle	FCS-object representing an FCS solver
near_field_flag	whether near-field computations should be performed by the solver method (value 1) or not (value 0)

Returns: FCSResult-object containing the return state

◆ fcs_set_parameters()

FCSResult fcs_set_parameters	(	FCS	handle,
		const char *	parameters,
		fcs_int	continue_on_errors
	)

function to set the parameters of the FCS solver based on a parameter string

Parameters

handle	FCS-object representing an FCS solver
parameters	char* parameter string (format: "<1st parameter name>,<1st comma-separated value(s)>,<2nd parameter name>,<2nd comma-separated value(s)>,...")
continue_on_errors	whether to continue if setting a parameter fails

Returns: FCSResult-object containing the return state

◆ fcs_set_periodicity()

FCSResult fcs_set_periodicity	(	FCS	handle,
		const fcs_int *	periodicity
	)

function to set the periodicity of the system

Parameters

handle	FCS-object representing an FCS solver
periodicity	periodicity of the system in each dimension (value 0: open, value 1: periodic)

Returns: FCSResult-object containing the return state

◆ fcs_set_r_cut()

FCSResult fcs_set_r_cut	(	FCS	handle,
		fcs_float	r_cut
	)

function to set a user-defined cutoff radius for the near-field computations of the FCS solver (if supported)

Parameters

handle	FCS handle representing an FCS solver object
r_cut	cutoff radius for the near-field computations

Returns: FCSResult-object containing the return state

◆ fcs_set_redistribute()

FCSResult fcs_set_redistribute	(	FCS	handle,
		fcs_int	redistribute
	)

function to set the redistribution of particles before the computations (and back after the computations)

Parameters

handle	FCS-object representing an FCS solver
redistribute	whether the particles should remain where they are (value 0) or be equally distributed among all processes (value 1)

Returns: FCSResult-object containing the return state

◆ fcs_set_resort()

FCSResult fcs_set_resort	(	FCS	handle,
		fcs_int	resort
	)

function to set whether resort support is requested (default is no resort support) if resort support is requested (and supported by the solver) then the solver tries to retain its sorted particle data order, i.e., the distribution and order of the given particles is changed by fcs_run such that the position, charge, field, and potential values correspond to the sorted particle order of the solver, this can only be performed successfully if the local sizes of the particle arrays (specified by the local_max_particles of fcs_run) on all processes are large enough to store the sorted particle order, after performing fcs_run, function fcs_get_resort_availability can be used to determine whether resort support is available or not, if resort support is available then fcs_get_resort_particles returns the new local number of particles and fcs_resort_[ints,floats,bytes] can be used to bring additional particle data into the new sorted order

Parameters

handle	FCS-object representing an FCS solver
resort	whether resort support is requested

Returns: FCSResult-object containing the return state

◆ fcs_set_tolerance()

FCSResult fcs_set_tolerance	(	FCS	handle,
		fcs_int	tolerance_type,
		fcs_float	tolerance
	)

function to set the error tolerance of the FCS solver

Parameters

handle	FCS-object representing an FCS solver
tolerance_type	constant to select the type of the error tolerance value (see fcs_definitions.h)
tolerance	error tolerance value

Returns: FCSResult-object containing the return state

◆ fcs_set_total_particles()

FCSResult fcs_set_total_particles	(	FCS	handle,
		fcs_int	total_particles
	)

function to set the total number of particles in the system

Parameters

handle	FCS-object representing an FCS solver
total_particles	total number of particles in the system

Returns: FCSResult-object containing the return state

◆ fcs_tune()

FCSResult fcs_tune	(	FCS	handle,
		fcs_int	local_particles,
		fcs_float *	positions,
		fcs_float *	charges
	)

function to tune method specific parameters depending on the particles

Parameters

handle	FCS-object representing an FCS solver
local_particles	local number of particles
positions	positions of the local particles used for the tuning
charges	charges of the local particles used for the tuning

Returns: FCSResult-object containing the return state

◆ fcs_unset_r_cut()

FCSResult fcs_unset_r_cut ( FCS handle )

function to disable a user-defined cutoff radius for the near-field computations of the FCS solver (if supported)

Parameters

handle FCS handle representing an FCS solver object

Returns: FCSResult-object containing the return state

Macros

Typedefs

Functions

Detailed Description

Macro Definition Documentation

◆ fcs_get_dimension

◆ fcs_get_offset

◆ fcs_method_has_near

◆ FCS_NULL

◆ fcs_parser

◆ fcs_printHandle

◆ fcs_require_virial

◆ fcs_set_dimension

◆ fcs_set_offset

Typedef Documentation

◆ FCS

Function Documentation

◆ fcs_compute_dipole_correction()

◆ fcs_compute_near()

◆ fcs_compute_near_field()

◆ fcs_compute_near_potential()

◆ fcs_destroy()

◆ fcs_get_box_a()

◆ fcs_get_box_b()

◆ fcs_get_box_c()

◆ fcs_get_box_origin()

◆ fcs_get_communicator()

◆ fcs_get_compute_virial()

◆ fcs_get_dimensions()

◆ fcs_get_max_local_particles()

◆ fcs_get_method()

◆ fcs_get_method_name()

◆ fcs_get_near_field_delegation()

◆ fcs_get_near_field_flag()

◆ fcs_get_periodicity()

◆ fcs_get_r_cut()

◆ fcs_get_redistribute()

◆ fcs_get_resort()

◆ fcs_get_resort_availability()

◆ fcs_get_resort_particles()

◆ fcs_get_tolerance()

◆ fcs_get_total_particles()

◆ fcs_get_virial()

◆ fcs_init()

◆ fcs_print_parameters()

◆ fcs_resort_bytes()

◆ fcs_resort_floats()

◆ fcs_resort_ints()

◆ fcs_run()

◆ fcs_set_box_a()

◆ fcs_set_box_b()

◆ fcs_set_box_c()

◆ fcs_set_box_origin()

◆ fcs_set_common()

◆ fcs_set_compute_virial()

◆ fcs_set_dimensions()

◆ fcs_set_max_local_particles()

◆ fcs_set_max_particle_move()

◆ fcs_set_near_field_flag()

◆ fcs_set_parameters()

◆ fcs_set_periodicity()

◆ fcs_set_r_cut()

◆ fcs_set_redistribute()

◆ fcs_set_resort()

◆ fcs_set_tolerance()

◆ fcs_set_total_particles()

◆ fcs_tune()

◆ fcs_unset_r_cut()