dp3m_data_struct Struct Reference

#include <p3m-dipolar.h>

Collaboration diagram for dp3m_data_struct:

Data Fields
p3m_parameter_struct	params
p3m_local_mesh	local_mesh
	local mesh.
double *	rs_mesh
	real space mesh (local) for CA/FFT.
double *	rs_mesh_dip [3]
	real space mesh (local) for CA/FFT of the dipolar field.
double *	ks_mesh
	k space mesh (local) for k space calculation and FFT.
int	sum_dip_part
	number of dipolar particles (only on master node).
double	sum_mu2
	Sum of square of magnetic dipoles (only on master node).
double *	int_caf [7]
	interpolation of the charge assignment function.
double	pos_shift
	position shift for calc.
double *	meshift
	help variable for calculation of aliasing sums
double *	d_op
	Spatial differential operator in k-space.
double *	g_force
	Force optimised influence function (k-space)
double *	g_energy
	Energy optimised influence function (k-space)
int	ca_num
	number of charged particles on the node.
double *	ca_frac
	Charge fractions for mesh assignment.
int *	ca_fmp
	index of first mesh point for charge assignment.
int	ks_pnum
	number of permutations in k_space
p3m_send_mesh	sm
	send/recv mesh sizes
double *	send_grid
	Field to store grid points to send.
double *	recv_grid
	Field to store grid points to recv.
double	energy_correction

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Detailed Description

Definition at line 41 of file p3m-dipolar.h.

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Field Documentation

int* dp3m_data_struct::ca_fmp

index of first mesh point for charge assignment.

Definition at line 79 of file p3m-dipolar.h.

Referenced by dp3m_assign_dipole(), dp3m_assign_forces_dip(), dp3m_free_dipoles(), dp3m_pre_init(), dp3m_realloc_ca_fields(), and P3M_assign_torques().

double* dp3m_data_struct::ca_frac

Charge fractions for mesh assignment.

Definition at line 77 of file p3m-dipolar.h.

Referenced by dp3m_assign_dipole(), dp3m_assign_forces_dip(), dp3m_free_dipoles(), dp3m_pre_init(), dp3m_realloc_ca_fields(), and P3M_assign_torques().

int dp3m_data_struct::ca_num

number of charged particles on the node.

Definition at line 74 of file p3m-dipolar.h.

Referenced by dp3m_assign_dipole(), dp3m_init(), dp3m_pre_init(), dp3m_realloc_ca_fields(), and dp3m_shrink_wrap_dipole_grid().

double* dp3m_data_struct::d_op

Spatial differential operator in k-space.

We use an i*k differentiation.

Definition at line 67 of file p3m-dipolar.h.

Referenced by dp3m_average_dipolar_self_energy(), dp3m_calc_differential_operator(), dp3m_calc_influence_function_energy(), dp3m_calc_influence_function_force(), dp3m_calc_kspace_forces(), dp3m_perform_aliasing_sums_energy(), dp3m_perform_aliasing_sums_force(), and dp3m_pre_init().

double dp3m_data_struct::energy_correction

Definition at line 92 of file p3m-dipolar.h.

Referenced by dp3m_calc_kspace_forces(), dp3m_compute_constants_energy_dipolar(), and dp3m_pre_init().

double* dp3m_data_struct::g_energy

Energy optimised influence function (k-space)

Definition at line 71 of file p3m-dipolar.h.

Referenced by dp3m_average_dipolar_self_energy(), dp3m_calc_influence_function_energy(), dp3m_calc_kspace_forces(), and dp3m_pre_init().

double* dp3m_data_struct::g_force

Force optimised influence function (k-space)

Definition at line 69 of file p3m-dipolar.h.

Referenced by dp3m_calc_influence_function_force(), dp3m_calc_kspace_forces(), and dp3m_pre_init().

double* dp3m_data_struct::int_caf[7]

interpolation of the charge assignment function.

Definition at line 59 of file p3m-dipolar.h.

Referenced by dp3m_assign_dipole(), dp3m_interpolate_dipole_assignment_function(), and dp3m_pre_init().

double* dp3m_data_struct::ks_mesh

k space mesh (local) for k space calculation and FFT.

Definition at line 51 of file p3m-dipolar.h.

Referenced by dp3m_calc_kspace_forces(), dp3m_free_dipoles(), dp3m_init(), and dp3m_pre_init().

int dp3m_data_struct::ks_pnum

number of permutations in k_space

Definition at line 81 of file p3m-dipolar.h.

Referenced by dp3m_calc_kspace_forces(), dp3m_init(), and dp3m_pre_init().

p3m_local_mesh dp3m_data_struct::local_mesh

local mesh.

Definition at line 45 of file p3m-dipolar.h.

Referenced by dp3m_assign_dipole(), dp3m_assign_forces_dip(), dp3m_calc_lm_ld_pos(), dp3m_calc_local_ca_mesh(), dp3m_calc_send_mesh(), dp3m_dipole_assign(), dp3m_gather_fft_grid(), dp3m_init(), dp3m_spread_force_grid(), and P3M_assign_torques().

double* dp3m_data_struct::meshift

help variable for calculation of aliasing sums

Definition at line 64 of file p3m-dipolar.h.

Referenced by dp3m_calc_meshift(), dp3m_perform_aliasing_sums_dipolar_self_energy(), dp3m_perform_aliasing_sums_energy(), dp3m_perform_aliasing_sums_force(), and dp3m_pre_init().

p3m_parameter_struct dp3m_data_struct::params

Definition at line 42 of file p3m-dipolar.h.

Referenced by add_mdlc_energy_corrections(), add_mdlc_force_corrections(), calc_surface_term(), dp3m_adaptive_tune(), dp3m_add_pair_force(), dp3m_assign_dipole(), dp3m_assign_forces_dip(), dp3m_average_dipolar_self_energy(), dp3m_calc_differential_operator(), dp3m_calc_influence_function_energy(), dp3m_calc_influence_function_force(), dp3m_calc_kspace_forces(), dp3m_calc_lm_ld_pos(), dp3m_calc_local_ca_mesh(), dp3m_calc_meshift(), dp3m_compute_constants_energy_dipolar(), dp3m_get_accuracy(), dp3m_init(), dp3m_init_a_ai_cao_cut(), dp3m_interpolate_dipole_assignment_function(), dp3m_mc_time(), dp3m_mcr_time(), dp3m_pair_energy(), dp3m_perform_aliasing_sums_dipolar_self_energy(), dp3m_perform_aliasing_sums_energy(), dp3m_perform_aliasing_sums_force(), dp3m_pre_init(), dp3m_realloc_ca_fields(), dp3m_sanity_checks(), dp3m_sanity_checks_boxl(), dp3m_scaleby_box_l(), dp3m_set_bjerrum(), dp3m_set_eps(), dp3m_set_mesh_offset(), dp3m_set_ninterpol(), dp3m_set_params(), dp3m_set_tune_params(), mpi_bcast_coulomb_params_slave(), P3M_assign_torques(), recalc_global_maximal_nonbonded_cutoff(), and tclprint_to_result_dp3m().

double dp3m_data_struct::pos_shift

position shift for calc.

of first assignment mesh point.

Definition at line 62 of file p3m-dipolar.h.

Referenced by dp3m_assign_dipole(), dp3m_init(), and dp3m_pre_init().

double* dp3m_data_struct::recv_grid

Field to store grid points to recv.

Definition at line 89 of file p3m-dipolar.h.

Referenced by dp3m_free_dipoles(), dp3m_gather_fft_grid(), dp3m_init(), dp3m_pre_init(), and dp3m_spread_force_grid().

double* dp3m_data_struct::rs_mesh

real space mesh (local) for CA/FFT.

Definition at line 47 of file p3m-dipolar.h.

Referenced by dp3m_calc_kspace_forces(), dp3m_free_dipoles(), dp3m_init(), dp3m_pre_init(), and P3M_assign_torques().

double* dp3m_data_struct::rs_mesh_dip[3]

real space mesh (local) for CA/FFT of the dipolar field.

Definition at line 49 of file p3m-dipolar.h.

Referenced by dp3m_assign_dipole(), dp3m_assign_forces_dip(), dp3m_calc_kspace_forces(), dp3m_dipole_assign(), dp3m_free_dipoles(), dp3m_init(), and dp3m_pre_init().

double* dp3m_data_struct::send_grid

Field to store grid points to send.

Definition at line 87 of file p3m-dipolar.h.

Referenced by dp3m_free_dipoles(), dp3m_gather_fft_grid(), dp3m_init(), dp3m_pre_init(), and dp3m_spread_force_grid().

p3m_send_mesh dp3m_data_struct::sm

send/recv mesh sizes

Definition at line 84 of file p3m-dipolar.h.

Referenced by dp3m_calc_send_mesh(), dp3m_gather_fft_grid(), dp3m_init(), and dp3m_spread_force_grid().

int dp3m_data_struct::sum_dip_part

number of dipolar particles (only on master node).

Definition at line 54 of file p3m-dipolar.h.

Referenced by dp3m_adaptive_tune(), dp3m_count_magnetic_particles(), dp3m_get_accuracy(), dp3m_mcr_time(), and dp3m_pre_init().

double dp3m_data_struct::sum_mu2

Sum of square of magnetic dipoles (only on master node).

Definition at line 56 of file p3m-dipolar.h.

Referenced by dp3m_adaptive_tune(), dp3m_calc_kspace_forces(), dp3m_compute_constants_energy_dipolar(), dp3m_count_magnetic_particles(), dp3m_get_accuracy(), and dp3m_pre_init().

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

• p3m-dipolar.h