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ewald.h
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ewald.h
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/* header file for ewald.c --
* utility for Ewald summation calculation
* Copyright (C) 2006-2007 Kengo Ichiki <kichiki@users.sourceforge.net>
* $Id: ewald.h,v 1.7 2007/08/12 18:10:18 kichiki Exp $
*
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program; if not, write to the Free Software
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
*/
#ifndef _EWALD_H_
#define _EWALD_H_
/*
* INPUT
* version : 0 = F version
* 1 = FT version
* 2 = FTS version
* OUTPUT
* xa, ya : for F version
* yb,
* xc, yc : for FT version
* xg, yg,
* yh,
* xm, ym, zm : for FTS version
*/
void
scalars_ewald_real (int version,
double xi, double r,
double *xa, double *ya,
double *yb,
double *xc, double *yc,
double *xg, double *yg,
double *yh,
double *xm, double *ym, double *zm);
/* calculate scalar functions of (12)-interaction for unequal spheres
* INPUT
* version : 0 = F version
* 1 = FT version
* 2 = FTS version
* r := x_2 - x_1
* aa, ab : radius of particle a and b
* OUTPUT
* xa, ya : for F version
* yb,
* xc, yc : for FT version
* xg, yg,
* yh,
* xm, ym, zm : for FTS version
*/
void
scalars_ewald_real_poly (int version,
double xi, double r,
double aa, double ab,
double *xa, double *ya,
double *yb,
double *xc, double *yc,
double *xg, double *yg,
double *yh,
double *xm, double *ym, double *zm);
/* convert scalar functions for mobility from dimensional to SD form
* INPUT
* version : 0 = F version
* 1 = FT version
* 2 = FTS version
* a1 : radius for the particle 1
* Note that the scalar functions are for (12)-interaction.
* xa, ya : for F version
* yb,
* xc, yc : for FT version
* xg, yg,
* yh,
* xm, ym, zm : for FTS version
* OUTPUT
* xa, ya : for F version
* yb,
* xc, yc : for FT version
* xg, yg,
* yh,
* xm, ym, zm : for FTS version
*/
void
scalars_mob_poly_scale_SD_ (int version,
double a1,
double *xa, double *ya,
double *yb,
double *xc, double *yc,
double *xg, double *yg,
double *yh,
double *xm, double *ym, double *zm);
/* ATIMES of calc ewald-summed mobility for F/FT/FTS versions
* this is a wrapper for non-periodic and periodic cases
* also polydisperse systems for non-periodic
* INPUT
* n := np*3 (F), np*6 (FT), or np*11 (FTS)
* x [n] : F, FT, or FTS
* user_data = (struct stokes *) sys
* OUTPUT
* y [n] : U, UO, or UOE
*/
void
atimes_3all (int n, const double *x, double *y, void * user_data);
/* make mobility matrix for F/FT/FTS versions
* this is a wrapper for non-periodic and periodic cases
* also polydisperse systems for non-periodic
* INPUT
* sys : system parameters
* OUTPUT
* mat [np * 3 * np * 3 ] : for F version
* mat [np * 6 * np * 6 ] : for FT version
* mat [np * 11 * np * 11] : for FTS version
*/
void
make_matrix_mob_3all (struct stokes * sys, double * mat);
/* ATIMES of calc ewald-summed mobility for F/FT/FTS versions through matrix
* for both periodic and non-periodic boundary conditions
* INPUT
* n := np*3 (F), np*6 (FT), or np*11 (FTS)
* x [n] : F, FT, or FTS
* user_data = (struct stokes *) sys
* OUTPUT
* y [n] : U, UO, or UOE
*/
void
atimes_3all_matrix (int n, const double *x,
double *y, void * user_data);
/** table version **/
/* ATIMES of calc ewald-summed mobility for F/FT/FTS versions
* with the ewald table
* INPUT
* n := np*3 (F), np*6 (FT), or np*11 (FTS)
* x [n] : F, FT, or FTS
* user_data = (struct stokes *) sys
* OUTPUT
* y [n] : U, UO, or UOE
*/
void
atimes_ewald_3all (int n, const double *x, double *y, void * user_data);
/* make ewald-summed mobility matrix for F/FT/FTS versions
* with the ewald table
* INPUT
* sys : system parameters
* OUTPUT
* mat [np * 3 * np * 3 ] : for F version
* mat [np * 6 * np * 6 ] : for FT version
* mat [np * 11 * np * 11] : for FTS version
*/
void
make_matrix_mob_ewald_3all (struct stokes * sys, double * mat);
/** non-table version **/
/* ATIMES of calc ewald-summed mobility for F/FT/FTS versions
* INPUT
* n := np*3 (F), np*6 (FT), or np*11 (FTS)
* x [n] : F, FT, or FTS
* user_data = (struct stokes *) sys
* OUTPUT
* y [n] : U, UO, or UOE
*/
void
atimes_ewald_3all_notbl (int n, const double *x,
double *y, void * user_data);
/* make ewald-summed mobility matrix for F/FT/FTS versions
* INPUT
* sys : system parameters
* OUTPUT
* mat [np * 3 * np * 3 ] : for F version
* mat [np * 6 * np * 6 ] : for FT version
* mat [np * 11 * np * 11] : for FTS version
*/
void
make_matrix_mob_ewald_3all_notbl (struct stokes * sys, double * mat);
/* ATIMES of calc ewald-summed mobility for F/FT/FTS versions
* through matrix
* INPUT
* n := np*3 (F), np*6 (FT), or np*11 (FTS)
* x [n] : F, FT, or FTS
* user_data = (struct stokes *) sys
* OUTPUT
* y [n] : U, UO, or UOE
*/
void
atimes_ewald_3all_matrix_notbl (int n, const double *x,
double *y, void * user_data);
#endif /* !_EWALD_H_ */