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core: p3m: Factored out common local mesh calculation from p3m/dp3m #3325

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Nov 18, 2019
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core: p3m: Factored out common local mesh calculation from p3m/dp3m #3325

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84 changes: 84 additions & 0 deletions src/core/electrostatics_magnetostatics/p3m-common.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -278,4 +278,88 @@ double p3m_caf(int i, double x, int cao_value) {
}
}
}

void p3m_calc_local_ca_mesh(p3m_local_mesh &local_mesh,
const P3MParameters &params,
const LocalBox<double> &local_geo, double skin) {
int i;
int ind[3];
/* total skin size */
double full_skin[3];

for (i = 0; i < 3; i++)
full_skin[i] = params.cao_cut[i] + skin + params.additional_mesh[i];

/* inner left down grid point (global index) */
for (i = 0; i < 3; i++)
local_mesh.in_ld[i] =
(int)ceil(local_geo.my_left()[i] * params.ai[i] - params.mesh_off[i]);
/* inner up right grid point (global index) */
for (i = 0; i < 3; i++)
local_mesh.in_ur[i] =
(int)floor(local_geo.my_right()[i] * params.ai[i] - params.mesh_off[i]);

/* correct roundoff errors at boundary */
for (i = 0; i < 3; i++) {
if ((local_geo.my_right()[i] * params.ai[i] - params.mesh_off[i]) -
local_mesh.in_ur[i] <
ROUND_ERROR_PREC)
local_mesh.in_ur[i]--;
if (1.0 + (local_geo.my_left()[i] * params.ai[i] - params.mesh_off[i]) -
local_mesh.in_ld[i] <
ROUND_ERROR_PREC)
local_mesh.in_ld[i]--;
}
/* inner grid dimensions */
for (i = 0; i < 3; i++)
local_mesh.inner[i] = local_mesh.in_ur[i] - local_mesh.in_ld[i] + 1;
/* index of left down grid point in global mesh */
for (i = 0; i < 3; i++)
local_mesh.ld_ind[i] =
(int)ceil((local_geo.my_left()[i] - full_skin[i]) * params.ai[i] -
params.mesh_off[i]);
/* left down margin */
for (i = 0; i < 3; i++)
local_mesh.margin[i * 2] = local_mesh.in_ld[i] - local_mesh.ld_ind[i];
/* up right grid point */
for (i = 0; i < 3; i++)
ind[i] =
(int)floor((local_geo.my_right()[i] + full_skin[i]) * params.ai[i] -
params.mesh_off[i]);
/* correct roundoff errors at up right boundary */
for (i = 0; i < 3; i++)
if (((local_geo.my_right()[i] + full_skin[i]) * params.ai[i] -
params.mesh_off[i]) -
ind[i] ==
0)
ind[i]--;
/* up right margin */
for (i = 0; i < 3; i++)
local_mesh.margin[(i * 2) + 1] = ind[i] - local_mesh.in_ur[i];

/* grid dimension */
local_mesh.size = 1;
for (i = 0; i < 3; i++) {
local_mesh.dim[i] = ind[i] - local_mesh.ld_ind[i] + 1;
local_mesh.size *= local_mesh.dim[i];
}
/* reduce inner grid indices from global to local */
for (i = 0; i < 3; i++)
local_mesh.in_ld[i] = local_mesh.margin[i * 2];
for (i = 0; i < 3; i++)
local_mesh.in_ur[i] = local_mesh.margin[i * 2] + local_mesh.inner[i];

local_mesh.q_2_off = local_mesh.dim[2] - params.cao;
local_mesh.q_21_off = local_mesh.dim[2] * (local_mesh.dim[1] - params.cao);
}

void p3m_calc_lm_ld_pos(p3m_local_mesh &local_mesh,
const P3MParameters &params) {
/* spatial position of left down mesh point */
for (int i = 0; i < 3; i++) {
local_mesh.ld_pos[i] =
(local_mesh.ld_ind[i] + params.mesh_off[i]) * params.a[i];
}
}

#endif /* defined(P3M) || defined(DP3M) */
19 changes: 19 additions & 0 deletions src/core/electrostatics_magnetostatics/p3m-common.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -36,6 +36,8 @@

#if defined(P3M) || defined(DP3M)

#include "LocalBox.hpp"

/** Error Codes for p3m tuning (version 2) */
enum P3M_TUNE_ERROR {
/** force evaluation failed */
Expand Down Expand Up @@ -176,6 +178,23 @@ double p3m_analytic_cotangent_sum(int n, double mesh_i, int cao);
*/
double p3m_caf(int i, double x, int cao_value);

/** Calculate properties of the local FFT mesh for the
* charge assignment process.
*/
void p3m_calc_local_ca_mesh(p3m_local_mesh &local_mesh,
const P3MParameters &params,
const LocalBox<double> &local_geo, double skin);

/** Calculate the spatial position of the left down mesh
* point of the local mesh, to be stored in
* @ref p3m_local_mesh::ld_pos "ld_pos".
*
* Function called by @ref p3m_calc_local_ca_mesh() once and by
* @ref p3m_scaleby_box_l() whenever the box size changes.
*/
void p3m_calc_lm_ld_pos(p3m_local_mesh &local_mesh,
const P3MParameters &params);

#endif /* P3M || DP3M */

#endif /* _P3M_COMMON_H */
113 changes: 2 additions & 111 deletions src/core/electrostatics_magnetostatics/p3m-dipolar.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -81,15 +81,6 @@ dp3m_data_struct dp3m;
*/
static void dp3m_init_a_ai_cao_cut();

/** Calculate for magnetic dipoles the spatial position of the left down mesh
* point of the local mesh, to be stored in
* @ref p3m_local_mesh::ld_pos "ld_pos".
*
* Function called by @ref dp3m_calc_local_ca_mesh() once and by
* @ref dp3m_scaleby_box_l() whenever the box size changes.
*/
static void dp3m_calc_lm_ld_pos();

/** realloc charge assignment fields. */
static void dp3m_realloc_ca_fields(int newsize);

Expand All @@ -98,11 +89,6 @@ static void dp3m_realloc_ca_fields(int newsize);
*/
static bool dp3m_sanity_checks_boxl();

/** Calculate properties of the local FFT mesh for the
* charge assignment process.
*/
static void dp3m_calc_local_ca_mesh();

/** Interpolate the P-th order charge assignment function from
* @cite hockney88a 5-189 (or 8-61). The following charge fractions
* are also tabulated in @cite deserno98a @cite deserno98b.
Expand Down Expand Up @@ -306,7 +292,7 @@ void dp3m_init() {
dp3m_realloc_ca_fields(CA_INCREMENT);
}

dp3m_calc_local_ca_mesh();
p3m_calc_local_ca_mesh(dp3m.local_mesh, dp3m.params, local_geo, skin);

dp3m.sm.resize(comm_cart, dp3m.local_mesh);

Expand Down Expand Up @@ -1961,17 +1947,6 @@ double dp3m_rtbisection(double box_size, double prefac, double r_cut_iL,

/************************************************************/

void dp3m_calc_lm_ld_pos() {
int i;
for (i = 0; i < 3; i++) {
dp3m.local_mesh.ld_pos[i] =
(dp3m.local_mesh.ld_ind[i] + dp3m.params.mesh_off[i]) *
dp3m.params.a[i];
}
}

/************************************************************/

void dp3m_init_a_ai_cao_cut() {
int i;
for (i = 0; i < 3; i++) {
Expand All @@ -1981,90 +1956,6 @@ void dp3m_init_a_ai_cao_cut() {
}
}

/************************************************************/

void dp3m_calc_local_ca_mesh() {
int i;
int ind[3];
/* total skin size */
double full_skin[3];

for (i = 0; i < 3; i++)
full_skin[i] =
dp3m.params.cao_cut[i] + skin + dp3m.params.additional_mesh[i];

/* inner left down grid point (global index) */
for (i = 0; i < 3; i++)
dp3m.local_mesh.in_ld[i] = (int)ceil(
local_geo.my_left()[i] * dp3m.params.ai[i] - dp3m.params.mesh_off[i]);
/* inner up right grid point (global index) */
for (i = 0; i < 3; i++)
dp3m.local_mesh.in_ur[i] = (int)floor(
local_geo.my_right()[i] * dp3m.params.ai[i] - dp3m.params.mesh_off[i]);

/* correct roundoff errors at boundary */
for (i = 0; i < 3; i++) {
if ((local_geo.my_right()[i] * dp3m.params.ai[i] -
dp3m.params.mesh_off[i]) -
dp3m.local_mesh.in_ur[i] <
ROUND_ERROR_PREC)
dp3m.local_mesh.in_ur[i]--;
if (1.0 +
(local_geo.my_left()[i] * dp3m.params.ai[i] -
dp3m.params.mesh_off[i]) -
dp3m.local_mesh.in_ld[i] <
ROUND_ERROR_PREC)
dp3m.local_mesh.in_ld[i]--;
}
/* inner grid dimensions */
for (i = 0; i < 3; i++)
dp3m.local_mesh.inner[i] =
dp3m.local_mesh.in_ur[i] - dp3m.local_mesh.in_ld[i] + 1;
/* index of left down grid point in global mesh */
for (i = 0; i < 3; i++)
dp3m.local_mesh.ld_ind[i] =
(int)ceil((local_geo.my_left()[i] - full_skin[i]) * dp3m.params.ai[i] -
dp3m.params.mesh_off[i]);
/* spacial position of left down mesh point */
dp3m_calc_lm_ld_pos();
/* left down margin */
for (i = 0; i < 3; i++)
dp3m.local_mesh.margin[i * 2] =
dp3m.local_mesh.in_ld[i] - dp3m.local_mesh.ld_ind[i];
/* up right grid point */
for (i = 0; i < 3; i++)
ind[i] = (int)floor((local_geo.my_right()[i] + full_skin[i]) *
dp3m.params.ai[i] -
dp3m.params.mesh_off[i]);
/* correct roundoff errors at up right boundary */
for (i = 0; i < 3; i++)
if (((local_geo.my_right()[i] + full_skin[i]) * dp3m.params.ai[i] -
dp3m.params.mesh_off[i]) -
ind[i] ==
0)
ind[i]--;
/* up right margin */
for (i = 0; i < 3; i++)
dp3m.local_mesh.margin[(i * 2) + 1] = ind[i] - dp3m.local_mesh.in_ur[i];

/* grid dimension */
dp3m.local_mesh.size = 1;
for (i = 0; i < 3; i++) {
dp3m.local_mesh.dim[i] = ind[i] - dp3m.local_mesh.ld_ind[i] + 1;
dp3m.local_mesh.size *= dp3m.local_mesh.dim[i];
}
/* reduce inner grid indices from global to local */
for (i = 0; i < 3; i++)
dp3m.local_mesh.in_ld[i] = dp3m.local_mesh.margin[i * 2];
for (i = 0; i < 3; i++)
dp3m.local_mesh.in_ur[i] =
dp3m.local_mesh.margin[i * 2] + dp3m.local_mesh.inner[i];

dp3m.local_mesh.q_2_off = dp3m.local_mesh.dim[2] - dp3m.params.cao;
dp3m.local_mesh.q_21_off =
dp3m.local_mesh.dim[2] * (dp3m.local_mesh.dim[1] - dp3m.params.cao);
}

/*****************************************************************************/

bool dp3m_sanity_checks_boxl() {
Expand Down Expand Up @@ -2153,7 +2044,7 @@ void dp3m_scaleby_box_l() {
dp3m.params.r_cut = dp3m.params.r_cut_iL * box_geo.length()[0];
dp3m.params.alpha = dp3m.params.alpha_L * (1. / box_geo.length()[0]);
dp3m_init_a_ai_cao_cut();
dp3m_calc_lm_ld_pos();
p3m_calc_lm_ld_pos(dp3m.local_mesh, dp3m.params);
dp3m_sanity_checks_boxl();

dp3m_calc_influence_function_force();
Expand Down
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