fcs_direct_p.h File Reference

file containing the method specific interface functions for the direct solver (public version) More...

#include "fcs_definitions.h"
#include "fcs_result_p.h"
#include "fcs_interface_p.h"

Include dependency graph for fcs_direct_p.h:

Go to the source code of this file.

Typedefs
typedef struct fcs_direct_parameters_t *	fcs_direct_parameters

Functions
FCSResult	fcs_direct_set_cutoff (FCS handle, fcs_float cutoff)
	function to set the optional cutoff parameter More...
FCSResult	fcs_direct_get_cutoff (FCS handle, fcs_float *cutoff)
	function to get the optional cutoff parameter More...
FCSResult	fcs_direct_set_cutoff_with_near (FCS handle, fcs_bool cutoff_with_near)
	function to set whether the near-field solver module should be used for computations with cutoff range More...
FCSResult	fcs_direct_get_cutoff_with_near (FCS handle, fcs_bool *cutoff_with_near)
	function to get whether the near-field solver module should be used for computations with cutoff range More...
FCSResult	fcs_direct_set_metallic_boundary_conditions (FCS handle, fcs_bool metallic_boundary_conditions)
	function to set whether the direct solver should use metallic boundary conditions for periodic systems More...
FCSResult	fcs_direct_get_metallic_boundary_conditions (FCS handle, fcs_bool *metallic_boundary_conditions)
	function to get whether the direct solver should use metallic boundary conditions for periodic systems More...
FCSResult	fcs_direct_set_periodic_images (FCS handle, fcs_int *periodic_images)
	function to set the number of image systems used in each (periodic) dimension More...
FCSResult	fcs_direct_get_periodic_images (FCS handle, fcs_int *periodic_images)
	function to set the number of image systems used in each (periodic) dimension More...
FCSResult	fcs_direct_set_in_particles (FCS handle, fcs_int nin_particles, fcs_float *in_positions, fcs_float *in_charges)
	function to set additional input particles (ie, particles for which no results are computed) More...
FCSResult	fcs_direct_setup (FCS handle, fcs_float cutoff)
	combined setter for all direct solver parameters More...
void	fcs_direct_setup_f (void *handle, fcs_float cutoff, fcs_int *return_value)
	combined setter for all direct solver parameters (FORTRAN WRAPPER) More...

Detailed Description

file containing the method specific interface functions for the direct solver (public version)

Author

Michael Hofmann, Rene Halver

Definition in file fcs_direct_p.h.

Typedef Documentation

fcs_direct_parameters

typedef struct fcs_direct_parameters_t* fcs_direct_parameters

Definition at line 37 of file fcs_direct_p.h.

Function Documentation

fcs_direct_get_cutoff()

FCSResult fcs_direct_get_cutoff	(	FCS	handle,
		fcs_float *	cutoff
	)

function to get the optional cutoff parameter

Parameters

handle	FCS-object
cutoff	current cutoff radius

Returns

FCSResult-object containing the return state

fcs_direct_get_cutoff_with_near()

FCSResult fcs_direct_get_cutoff_with_near	(	FCS	handle,
		fcs_bool *	cutoff_with_near
	)

function to get whether the near-field solver module should be used for computations with cutoff range

Parameters

handle	FCS-object
cutoff_with_near	fcs_bool whether the near-field solver is used for computations with cutoff range

Returns

FCSResult-object containing the return state

fcs_direct_get_metallic_boundary_conditions()

FCSResult fcs_direct_get_metallic_boundary_conditions	(	FCS	handle,
		fcs_bool *	metallic_boundary_conditions
	)

function to get whether the direct solver should use metallic boundary conditions for periodic systems

Parameters

handle	FCS-object
metallic_boundary_conditions	fcs_bool whether the direct solver uses metallic boundary conditions

Returns

FCSResult-object containing the return state

fcs_direct_get_periodic_images()

FCSResult fcs_direct_get_periodic_images	(	FCS	handle,
		fcs_int *	periodic_images
	)

function to set the number of image systems used in each (periodic) dimension

Parameters

handle	FCS-object
periodic_images	array of integers to store the number of images

Returns

FCSResult-object containing the return state

fcs_direct_set_cutoff()

FCSResult fcs_direct_set_cutoff	(	FCS	handle,
		fcs_float	cutoff
	)

function to set the optional cutoff parameter

Parameters

handle	FCS-object
cutoff	cutoff radius =0 - no cutoff radius >0 - compute interactions only inside of the cutoff <0 - compute interactions only outside of the cutoff

Returns

FCSResult-object containing the return state

fcs_direct_set_cutoff_with_near()

FCSResult fcs_direct_set_cutoff_with_near	(	FCS	handle,
		fcs_bool	cutoff_with_near
	)

function to set whether the near-field solver module should be used for computations with cutoff range

Parameters

handle	FCS-object
cutoff_with_near	fcs_bool if true, then the near-field solver is used for computations with cutoff range

Returns

FCSResult-object containing the return state

fcs_direct_set_in_particles()

FCSResult fcs_direct_set_in_particles	(	FCS	handle,
		fcs_int	nin_particles,
		fcs_float *	in_positions,
		fcs_float *	in_charges
	)

function to set additional input particles (ie, particles for which no results are computed)

Parameters

handle	FCS-object
nin_particles	number of input particles
in_positions	positions of input particles
in_charges	charges of input particles

Returns

FCSResult-object containing the return state

fcs_direct_set_metallic_boundary_conditions()

FCSResult fcs_direct_set_metallic_boundary_conditions	(	FCS	handle,
		fcs_bool	metallic_boundary_conditions
	)

function to set whether the direct solver should use metallic boundary conditions for periodic systems

Parameters

handle	FCS-object
metallic_boundary_conditions	fcs_bool if true, then the direct solver uses metallic boundary conditions

Returns

FCSResult-object containing the return state

fcs_direct_set_periodic_images()

FCSResult fcs_direct_set_periodic_images	(	FCS	handle,
		fcs_int *	periodic_images
	)

function to set the number of image systems used in each (periodic) dimension

Parameters

handle	FCS-object
periodic_images	array of integers specifying the number of images

Returns

FCSResult-object containing the return state

fcs_direct_setup()

FCSResult fcs_direct_setup	(	FCS	handle,
		fcs_float	cutoff
	)

combined setter for all direct solver parameters

Parameters

handle	FCS-object data is stored into
cutoff	the chosen cutoff (see fcs_direct_set_cutoff)

Returns

FCSResult-object containing the return state

fcs_direct_setup_f()

void fcs_direct_setup_f	(	void *	handle,
		fcs_float	cutoff,
		fcs_int *	return_value
	)

combined setter for all direct solver parameters (FORTRAN WRAPPER)

Parameters

handle	void* to be casted into FCS so that the data is stored into it
cutoff	the chosen cutoff (see fcs_direct_set_cutoff)
return_value	return value for FORTRAN interface