For more information about ELC, see elc.h. More...

#include <math.h>
#include <mpi.h>
#include "utils.h"
#include "communication.h"
#include "particle_data.h"
#include "interaction_data.h"
#include "cells.h"
#include "elc.h"
#include "mmm-common.h"
#include "pressure.h"
#include "p3m.h"
#include "errorhandling.h"

Include dependency graph for elc.c:

Go to the source code of this file.

Defines
#define	MAXIMAL_FAR_CUT 50
	Largest reasonable cutoff for far formula.
#define	checkpoint(text, p, q, size)
#define	clear_log_forces(w)
Product decomposition data organization
For the cell blocks it is assumed that the lower blocks part is in the lower half. This has to have positive sign, so that has to be first.
#define	POQESP 0
#define	POQECP 1
#define	POQESM 2
#define	POQECM 3
#define	PQESSP 0
#define	PQESCP 1
#define	PQECSP 2
#define	PQECCP 3
#define	PQESSM 4
#define	PQESCM 5
#define	PQECSM 6
#define	PQECCM 7
Functions
void	ELC_setup_constants ()
MDINLINE void	clear_vec (double *pdc, int size)
MDINLINE void	copy_vec (double pdc_d, double pdc_s, int size)
MDINLINE void	add_vec (double pdc_d, double pdc_s1, double *pdc_s2, int size)
MDINLINE void	addscale_vec (double pdc_d, double scale, double pdc_s1, double *pdc_s2, int size)
MDINLINE void	scale_vec (double scale, double *pdc, int size)
MDINLINE double *	block (double *p, int index, int size)
MDINLINE double	image_sum_b (double q, double z)
MDINLINE double	image_sum_t (double q, double z)
void	ELC_add_force ()
	the force calculation
double	ELC_energy ()
	the energy calculation
int	ELC_tune (double error)
int	ELC_sanity_checks ()
	check the ELC parameters
void	ELC_init ()
	initialize the ELC constants
void	ELC_on_resort_particles ()
	resize the particle buffers
int	ELC_set_params (double maxPWerror, double gap_size, double far_cut, int neutralize, double top, double mid, double bot)
	set parameters for ELC.
void	ELC_P3M_self_forces ()
	forces of particles in border layers with themselves
void	ELC_p3m_charge_assign_both ()
	assign the additional, virtual charges, used only in energy.c
void	ELC_p3m_charge_assign_image ()
	assign the additional, virtual charges, used only in energy.c
void	ELC_P3M_dielectric_layers_force_contribution (Particle p1, Particle p2, double force1[3], double force2[3])
	pairwise contributions from the lowest and top layers to the force
double	ELC_P3M_dielectric_layers_energy_contribution (Particle p1, Particle p2)
	pairwise contributions from the lowest and top layers to the energy
double	ELC_P3M_dielectric_layers_energy_self ()
	self energies of top and bottom layers with their virtual images
void	ELC_P3M_modify_p3m_sums_both ()
	take into account the virtual charges in the charge sums, used in energy.c
void	ELC_P3M_modify_p3m_sums_image ()
	take into account the virtual charges in the charge sums, used in energy.c
void	ELC_P3M_restore_p3m_sums ()
	assign the additional, virtual charges, used only in energy.c
sin/cos storage
static void	prepare_scx_cache ()
static void	prepare_scy_cache ()
common code
static void	distribute (int size)
p=0 per frequency code
static void	setup_P (int p, double omega)
static void	add_P_force ()
static double	P_energy (double omega)
q=0 per frequency code
static void	setup_Q (int q, double omega)
static void	add_Q_force ()
static double	Q_energy (double omega)
p,q <> 0 per frequency code
static void	setup_PQ (int p, int q, double omega)
static void	add_PQ_force (int p, int q, double omega)
static double	PQ_energy (double omega)
static void	add_dipole_force ()
static double	dipole_energy ()
static double	z_energy ()
static void	add_z_force ()
Variables
ELC_struct	elc_params = { 1e100, 10, 1, 0, 1, 1, 1, 1, 0, 0, 0, 0 }
static int	n_localpart = 0
	number of local particles, equals the size of elc::partblk.
static double *	partblk = NULL
	temporary buffers for product decomposition
static double	gblcblk [8]
	collected data from the other cells
Inverse box dimensions and derived constants
static double	ux
static double	ux2
static double	uy
static double	uy2
static double	uz
sin/cos caching
static SCCache *	scxcache = NULL
static int	n_scxcache
static SCCache *	scycache = NULL
static int	n_scycache

Detailed Description

For more information about ELC, see elc.h.

Definition in file elc.c.

Define Documentation

#define checkpoint	(	text,
		p,
		q,
		size
	)

Definition at line 281 of file elc.c.

Referenced by ELC_add_force(), and ELC_energy().

#define clear_log_forces ( w )

Definition at line 303 of file elc.c.

Referenced by ELC_add_force().

#define MAXIMAL_FAR_CUT 50

Largest reasonable cutoff for far formula.

Definition at line 48 of file elc.c.

Referenced by ELC_tune().

#define POQECM 3

Definition at line 73 of file elc.c.

Referenced by add_P_force(), add_Q_force(), P_energy(), Q_energy(), setup_P(), and setup_Q().

#define POQECP 1

Definition at line 71 of file elc.c.

Referenced by add_P_force(), add_Q_force(), P_energy(), Q_energy(), setup_P(), and setup_Q().

#define POQESM 2

Definition at line 72 of file elc.c.

Referenced by add_P_force(), add_Q_force(), P_energy(), Q_energy(), setup_P(), and setup_Q().

#define POQESP 0

Definition at line 70 of file elc.c.

Referenced by add_P_force(), add_Q_force(), P_energy(), Q_energy(), setup_P(), and setup_Q().

#define PQECCM 7

Definition at line 82 of file elc.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQECCP 3

Definition at line 78 of file elc.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQECSM 6

Definition at line 81 of file elc.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQECSP 2

Definition at line 77 of file elc.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQESCM 5

Definition at line 80 of file elc.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQESCP 1

Definition at line 76 of file elc.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQESSM 4

Definition at line 79 of file elc.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

#define PQESSP 0

Definition at line 75 of file elc.c.

Referenced by add_PQ_force(), PQ_energy(), and setup_PQ().

Function Documentation

static void add_dipole_force ( ) [static]

Definition at line 310 of file elc.c.

References box_l, CellPList::cell, coulomb, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, ELC_struct::dielectric_contrast_on, distribute(), Particle::f, gblcblk, ELC_struct::h, i, local_cells, M_PI, CellPList::n, ParticleList::n, ELC_struct::neutralize, ParticlePosition::p, Particle::p, part, ParticleList::part, Coulomb_parameters::prefactor, ParticleProperties::q, Particle::r, ELC_struct::space_layer, ux, uy, and uz.

Referenced by ELC_add_force().

static void add_P_force ( ) [static]

Definition at line 814 of file elc.c.

References CellPList::cell, ParticleForce::f, Particle::f, gblcblk, i, local_cells, CellPList::n, ParticleList::n, part, ParticleList::part, partblk, POQECM, POQECP, POQESM, and POQESP.

Referenced by ELC_add_force().

static void add_PQ_force	(	int	p,
		int	q,
		double	omega
	)		`[static]`

Definition at line 1018 of file elc.c.

References C_2PI, CellPList::cell, ParticleForce::f, Particle::f, gblcblk, i, local_cells, CellPList::n, ParticleList::n, part, ParticleList::part, partblk, PQECCM, PQECCP, PQECSM, PQECSP, PQESCM, PQESCP, PQESSM, PQESSP, ux, and uy.

Referenced by ELC_add_force().

static void add_Q_force ( ) [static]

Definition at line 855 of file elc.c.

References CellPList::cell, ParticleForce::f, Particle::f, gblcblk, i, local_cells, CellPList::n, ParticleList::n, part, ParticleList::part, partblk, POQECM, POQECP, POQESM, and POQESP.

Referenced by ELC_add_force().

MDINLINE void add_vec	(	double *	pdc_d,
		double *	pdc_s1,
		double *	pdc_s2,
		int	size
	)

Definition at line 220 of file elc.c.

References i.

Referenced by setup_P(), setup_PQ(), and setup_Q().

static void add_z_force ( ) [static]

Definition at line 558 of file elc.c.

References CellPList::cell, clear_vec(), coulomb, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, ELC_struct::dielectric_contrast_on, distribute(), ParticleForce::f, Particle::f, gblcblk, ELC_struct::h, i, local_cells, M_PI, CellPList::n, ParticleList::n, Particle::p, part, ParticleList::part, Coulomb_parameters::prefactor, ParticleProperties::q, ELC_struct::space_layer, ux, and uy.

Referenced by ELC_add_force().

MDINLINE void addscale_vec	(	double *	pdc_d,
		double	scale,
		double *	pdc_s1,
		double *	pdc_s2,
		int	size
	)

Definition at line 227 of file elc.c.

References i.

Referenced by distribute(), setup_P(), setup_PQ(), and setup_Q().

MDINLINE double* block	(	double *	p,
		int	index,
		int	size
	)

Definition at line 241 of file elc.c.

Referenced by add_P_force(), add_PQ_force(), add_Q_force(), add_z_force(), observable_blocked_com_force(), observable_blocked_com_position(), observable_blocked_com_velocity(), P_energy(), PQ_energy(), Q_energy(), setup_P(), setup_PQ(), setup_Q(), and z_energy().

MDINLINE void clear_vec	(	double *	pdc,
		int	size
	)

Definition at line 206 of file elc.c.

References i.

Referenced by add_z_force(), clear_image_contributions(), setup_P(), setup_PQ(), setup_Q(), setup_z_energy(), setup_z_force(), and z_energy().

MDINLINE void copy_vec	(	double *	pdc_d,
		double *	pdc_s,
		int	size
	)

Definition at line 213 of file elc.c.

References i.

Referenced by distribute(), gather_image_contributions(), and setup_z_energy().

static double dipole_energy ( ) [static]

Definition at line 378 of file elc.c.

References box_l, CellPList::cell, coulomb, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, ELC_struct::dielectric_contrast_on, distribute(), gblcblk, ELC_struct::h, i, local_cells, M_PI, CellPList::n, ParticleList::n, ELC_struct::neutralize, ParticlePosition::p, Particle::p, part, ParticleList::part, Coulomb_parameters::prefactor, ParticleProperties::q, Particle::r, ELC_struct::space_layer, SQR(), this_node, ux, uy, and uz.

Referenced by ELC_energy().

void distribute ( int size ) [static]

Definition at line 246 of file elc.c.

References comm_cart, copy_vec(), gblcblk, MPI_Allreduce(), MPI_DOUBLE, and MPI_SUM.

Referenced by add_dipole_force(), add_z_force(), dipole_energy(), ELC_add_force(), ELC_energy(), and z_energy().

void ELC_add_force ( )

the force calculation

Definition at line 1076 of file elc.c.

References add_dipole_force(), add_P_force(), add_PQ_force(), add_Q_force(), add_z_force(), C_2PI, checkpoint, clear_log_forces, distribute(), ELC_struct::far_cut, ELC_struct::far_cut2, n_scxcache, n_scycache, prepare_scx_cache(), prepare_scy_cache(), setup_P(), setup_PQ(), setup_Q(), SQR(), ux, and uy.

Referenced by calc_long_range_forces(), and calc_long_range_forces_iccp3m().

double ELC_energy ( )

the energy calculation

Definition at line 1124 of file elc.c.

References C_2PI, checkpoint, dipole_energy(), distribute(), ELC_struct::far_cut, ELC_struct::far_cut2, n_scxcache, n_scycache, P_energy(), PQ_energy(), prepare_scx_cache(), prepare_scy_cache(), Q_energy(), setup_P(), setup_PQ(), setup_Q(), SQR(), ux, uy, and z_energy().

Referenced by calc_long_range_energies().

void ELC_init ( )

initialize the ELC constants

Definition at line 1212 of file elc.c.

References p3m_parameter_struct::additional_mesh, coulomb, COULOMB_ELC_P3M, ELC_struct::dielectric_contrast_on, dmin(), ELC_setup_constants(), ELC_tune(), ERROR_SPRINTF, ES_ERROR, ELC_struct::far_calculated, ELC_struct::gap_size, ELC_struct::h, ELC_struct::maxPWerror, Coulomb_parameters::method, ELC_struct::minimal_dist, p3m, p3m_data_struct::params, p3m_parameter_struct::r_cut, runtime_error(), ELC_struct::space_box, and ELC_struct::space_layer.

Referenced by on_boxl_change(), on_cell_structure_change(), and on_coulomb_change().

void ELC_on_resort_particles ( )

resize the particle buffers

Definition at line 1257 of file elc.c.

References cells_get_n_particles(), ELC_struct::far_cut, n_scxcache, n_scycache, partblk, realloc, scxcache, scycache, ux, and uy.

Referenced by on_resort_particles().

void ELC_p3m_charge_assign_both ( )

assign the additional, virtual charges, used only in energy.c

Definition at line 1369 of file elc.c.

References CellPList::cell, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, ELC_struct::h, i, local_cells, p3m_data_struct::local_mesh, CellPList::n, ParticleList::n, ParticlePosition::p, Particle::p, p3m, p3m_assign_charge(), p3m_shrink_wrap_charge_grid(), ParticleList::part, ParticleProperties::q, Particle::r, p3m_data_struct::rs_mesh, p3m_local_mesh::size, and ELC_struct::space_layer.

Referenced by calc_long_range_energies(), and calc_long_range_forces().

void ELC_p3m_charge_assign_image ( )

assign the additional, virtual charges, used only in energy.c

Definition at line 1409 of file elc.c.

References CellPList::cell, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, ELC_struct::h, i, local_cells, p3m_data_struct::local_mesh, CellPList::n, ParticleList::n, ParticlePosition::p, Particle::p, p3m, p3m_assign_charge(), ParticleList::part, ParticleProperties::q, Particle::r, p3m_data_struct::rs_mesh, p3m_local_mesh::size, and ELC_struct::space_layer.

Referenced by calc_long_range_energies().

double ELC_P3M_dielectric_layers_energy_contribution	(	Particle *	p1,
		Particle *	p2
	)

pairwise contributions from the lowest and top layers to the energy

Definition at line 1490 of file elc.c.

References ELC_struct::di_mid_bot, ELC_struct::di_mid_top, get_mi_vector(), ELC_struct::h, ParticlePosition::p, Particle::p, p3m_pair_energy(), ParticleProperties::q, Particle::r, ELC_struct::space_layer, and sqrlen().

Referenced by add_non_bonded_pair_energy().

double ELC_P3M_dielectric_layers_energy_self ( )

self energies of top and bottom layers with their virtual images

Definition at line 1543 of file elc.c.

References CellPList::cell, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, get_mi_vector(), ELC_struct::h, i, local_cells, CellPList::n, ParticleList::n, ParticlePosition::p, Particle::p, p3m_pair_energy(), ParticleList::part, ParticleProperties::q, Particle::r, ELC_struct::space_layer, and sqrlen().

Referenced by calc_long_range_energies().

void ELC_P3M_dielectric_layers_force_contribution	(	Particle *	p1,
		Particle *	p2,
		double	force1[3],
		double	force2[3]
	)

pairwise contributions from the lowest and top layers to the force

Definition at line 1443 of file elc.c.

References ELC_struct::di_mid_bot, ELC_struct::di_mid_top, get_mi_vector(), ELC_struct::h, ParticlePosition::p, Particle::p, p3m_add_pair_force(), ParticleProperties::q, Particle::r, ELC_struct::space_layer, and sqrlen().

Referenced by add_non_bonded_pair_force().

void ELC_P3M_modify_p3m_sums_both ( )

take into account the virtual charges in the charge sums, used in energy.c

Definition at line 1585 of file elc.c.

References CellPList::cell, comm_cart, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, ELC_struct::h, i, local_cells, MPI_Allreduce(), MPI_DOUBLE, MPI_SUM, CellPList::n, ParticleList::n, Particle::p, p3m, part, ParticleList::part, ParticleProperties::q, ELC_struct::space_layer, SQR(), p3m_data_struct::square_sum_q, p3m_data_struct::sum_q2, and p3m_data_struct::sum_qpart.

Referenced by calc_long_range_energies(), and calc_long_range_forces().

void ELC_P3M_modify_p3m_sums_image ( )

take into account the virtual charges in the charge sums, used in energy.c

Definition at line 1626 of file elc.c.

References CellPList::cell, comm_cart, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, ELC_struct::h, i, local_cells, MPI_Allreduce(), MPI_DOUBLE, MPI_SUM, CellPList::n, ParticleList::n, Particle::p, p3m, part, ParticleList::part, ParticleProperties::q, ELC_struct::space_layer, SQR(), p3m_data_struct::square_sum_q, p3m_data_struct::sum_q2, and p3m_data_struct::sum_qpart.

Referenced by calc_long_range_energies().

void ELC_P3M_restore_p3m_sums ( )

assign the additional, virtual charges, used only in energy.c

Definition at line 1669 of file elc.c.

References CellPList::cell, comm_cart, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, ELC_struct::dielectric_contrast_on, ELC_struct::h, i, local_cells, MPI_Allreduce(), MPI_DOUBLE, MPI_SUM, CellPList::n, ParticleList::n, Particle::p, p3m, part, ParticleList::part, ParticleProperties::q, ELC_struct::space_layer, SQR(), p3m_data_struct::square_sum_q, p3m_data_struct::sum_q2, and p3m_data_struct::sum_qpart.

Referenced by calc_long_range_forces().

void ELC_P3M_self_forces ( )

forces of particles in border layers with themselves

Definition at line 1334 of file elc.c.

References CellPList::cell, ELC_struct::di_mid_bot, ELC_struct::di_mid_top, Particle::f, get_mi_vector(), ELC_struct::h, i, local_cells, CellPList::n, ParticleList::n, ParticlePosition::p, Particle::p, p3m_add_pair_force(), ParticleList::part, ParticleProperties::q, Particle::r, ELC_struct::space_layer, and sqrlen().

Referenced by calc_long_range_forces().

int ELC_sanity_checks ( )

check the ELC parameters

Definition at line 1201 of file elc.c.

References ERROR_SPRINTF, PERIODIC, and runtime_error().

Referenced by check_obs_calc_initialized().

int ELC_set_params	(	double	maxPWerror,
		double	min_dist,
		double	far_cut,
		int	neutralize,
		double	top,
		double	mid,
		double	bottom
	)

set parameters for ELC.

Parameters:

maxPWerror	the required accuracy of the potential and the force. Note that this counts for the plain 1/r contribution alone, without the Bjerrum length and the charge prefactor.
min_dist	the gap size.
far_cut	the cutoff of the exponential sum. If -1, the cutoff is automatically calculated using the error formulas.
neutralize	whether to add a neutralizing background. WARNING: This background exerts forces, which are dependent on the simulation box; especially the gap size enters into the value of the forces.
top	dielectric constant of upper part
mid	dielectric constant of center part
bottom	dielectric constant of lower part