fcs_p3m_p.h File Reference

file containing all p3m specific functions More...

#include "fcs_definitions.h"
#include "fcs_result_p.h"
#include "fcs_interface_p.h"
#include <math.h>

Include dependency graph for fcs_p3m_p.h:

Go to the source code of this file.

Data Structures
struct	fcs_p3m_near_parameters_t
	The struct that keeps the parameters for the near field component of the method. More...

Macros
#define	FCS_P3M_USE_ERFC_APPROXIMATION   1

Functions
FCSResult	fcs_p3m_get_near_parameters (FCS handle, fcs_p3m_near_parameters_t *near_params)
	extracts the parameters required to compute the near-field component of p3m from the method handle More...
FCSResult	fcs_p3m_distribute_parameters ()
FCSResult	fcs_p3m_set_r_cut (FCS handle, fcs_float r_cut)
FCSResult	fcs_p3m_set_r_cut_tune (FCS handle)
FCSResult	fcs_p3m_get_r_cut (FCS handle, fcs_float *r_cut)
FCSResult	fcs_p3m_set_alpha (FCS handle, fcs_float alpha)
FCSResult	fcs_p3m_set_alpha_tune (FCS handle)
FCSResult	fcs_p3m_get_alpha (FCS handle, fcs_float *alpha)
FCSResult	fcs_p3m_set_grid (FCS handle, fcs_int grid)
FCSResult	fcs_p3m_set_grid_tune (FCS handle)
FCSResult	fcs_p3m_get_grid (FCS handle, fcs_int *grid)
FCSResult	fcs_p3m_set_cao (FCS handle, fcs_int cao)
FCSResult	fcs_p3m_set_cao_tune (FCS handle)
FCSResult	fcs_p3m_get_cao (FCS handle, fcs_int *cao)
FCSResult	fcs_p3m_require_total_energy (FCS handle, fcs_int total_energy)
FCSResult	fcs_p3m_get_total_energy (FCS handle, fcs_float *total_energy)
FCSResult	fcs_p3m_set_potential_shift (FCS handle, fcs_int flag)
fcs_int	fcs_p3m_get_potential_shift (FCS handle)
FCSResult	fcs_p3m_set_tolerance_field (FCS handle, fcs_float tolerance_field)
void	fcs_p3m_set_tolerance_field_f (void *handle, fcs_float tolerance_field, fcs_int *return_value)
FCSResult	fcs_p3m_set_tolerance_field_tune (FCS handle)
FCSResult	fcs_p3m_get_tolerance_field (FCS handle, fcs_float *tolerance_field)

Detailed Description

file containing all p3m specific functions

Author

Rene Halver, Olaf Lenz

Definition in file fcs_p3m_p.h.

Macro Definition Documentation

FCS_P3M_USE_ERFC_APPROXIMATION

#define FCS_P3M_USE_ERFC_APPROXIMATION   1

Definition at line 39 of file fcs_p3m_p.h.

Function Documentation

fcs_p3m_distribute_parameters()

FCSResult fcs_p3m_distribute_parameters

(

)

fcs_p3m_get_alpha()

FCSResult fcs_p3m_get_alpha	(	FCS	handle,
		fcs_float *	alpha
	)

fcs_p3m_get_cao()

FCSResult fcs_p3m_get_cao	(	FCS	handle,
		fcs_int *	cao
	)

fcs_p3m_get_grid()

FCSResult fcs_p3m_get_grid	(	FCS	handle,
		fcs_int *	grid
	)

fcs_p3m_get_near_parameters()

FCSResult fcs_p3m_get_near_parameters	(	FCS	handle,
		fcs_p3m_near_parameters_t *	near_params
	)

extracts the parameters required to compute the near-field component of p3m from the method handle

Parameters

handle	the FCS-object, which contains the parameters
near_params	the fcs_p3m_near_parameters_t object that will be updated with the near-field component parameters of the method.

Returns

FCSResult-object containing the return state

The struct can be obtained via fcs_p3m_get_near_parameters() and is used in fcs_p3m_compute_near_potential(), fcs_p3m_compute_near_field() and fcs_p3m_compute_near(). Note that the set of near field parameters might change whenever any of the parameters of the method changes. Therefore make sure to update the near field parameters after each parameter change.

fcs_p3m_get_potential_shift()

fcs_int fcs_p3m_get_potential_shift

(

FCS

handle

)

fcs_p3m_get_r_cut()

FCSResult fcs_p3m_get_r_cut	(	FCS	handle,
		fcs_float *	r_cut
	)

fcs_p3m_get_tolerance_field()

FCSResult fcs_p3m_get_tolerance_field	(	FCS	handle,
		fcs_float *	tolerance_field
	)

fcs_p3m_get_total_energy()

FCSResult fcs_p3m_get_total_energy	(	FCS	handle,
		fcs_float *	total_energy
	)

fcs_p3m_require_total_energy()

FCSResult fcs_p3m_require_total_energy	(	FCS	handle,
		fcs_int	total_energy
	)

fcs_p3m_set_alpha()

FCSResult fcs_p3m_set_alpha	(	FCS	handle,
		fcs_float	alpha
	)

fcs_p3m_set_alpha_tune()

FCSResult fcs_p3m_set_alpha_tune

(

FCS

handle

)

fcs_p3m_set_cao()

FCSResult fcs_p3m_set_cao	(	FCS	handle,
		fcs_int	cao
	)

fcs_p3m_set_cao_tune()

FCSResult fcs_p3m_set_cao_tune

(

FCS

handle

)

fcs_p3m_set_grid()

FCSResult fcs_p3m_set_grid	(	FCS	handle,
		fcs_int	grid
	)

fcs_p3m_set_grid_tune()

FCSResult fcs_p3m_set_grid_tune

(

FCS

handle

)

fcs_p3m_set_potential_shift()

FCSResult fcs_p3m_set_potential_shift	(	FCS	handle,
		fcs_int	flag
	)

fcs_p3m_set_r_cut()

FCSResult fcs_p3m_set_r_cut	(	FCS	handle,
		fcs_float	r_cut
	)

fcs_p3m_set_r_cut_tune()

FCSResult fcs_p3m_set_r_cut_tune

(

FCS

handle

)

fcs_p3m_set_tolerance_field()

FCSResult fcs_p3m_set_tolerance_field	(	FCS	handle,
		fcs_float	tolerance_field
	)

fcs_p3m_set_tolerance_field_f()

void fcs_p3m_set_tolerance_field_f	(	void *	handle,
		fcs_float	tolerance_field,
		fcs_int *	return_value
	)

fcs_p3m_set_tolerance_field_tune()

FCSResult fcs_p3m_set_tolerance_field_tune

(

FCS

handle

)