include/pme.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   5  * Copyright (c) 2001-2004, The GROMACS development team,
   6  * check out http://www.gromacs.org for more information.
   7  * Copyright (c) 2012, by the GROMACS development team, led by
   8  * David van der Spoel, Berk Hess, Erik Lindahl, and including many
   9  * others, as listed in the AUTHORS file in the top-level source
  10  * directory and at http://www.gromacs.org.
  11  *
  12  * GROMACS is free software; you can redistribute it and/or
  13  * modify it under the terms of the GNU Lesser General Public License
  14  * as published by the Free Software Foundation; either version 2.1
  15  * of the License, or (at your option) any later version.
  16  *
  17  * GROMACS is distributed in the hope that it will be useful,
  18  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  19  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  20  * Lesser General Public License for more details.
  21  *
  22  * You should have received a copy of the GNU Lesser General Public
  23  * License along with GROMACS; if not, see
  24  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  25  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  26  *
  27  * If you want to redistribute modifications to GROMACS, please
  28  * consider that scientific software is very special. Version
  29  * control is crucial - bugs must be traceable. We will be happy to
  30  * consider code for inclusion in the official distribution, but
  31  * derived work must not be called official GROMACS. Details are found
  32  * in the README & COPYING files - if they are missing, get the
  33  * official version at http://www.gromacs.org.
  34  *
  35  * To help us fund GROMACS development, we humbly ask that you cite
  36  * the research papers on the package. Check out http://www.gromacs.org.
  37  */
  38
  39 #ifndef _pme_h
  40 #define _pme_h
  41
  42 #include <stdio.h>
  43 #include "visibility.h"
  44 #include "typedefs.h"
  45 #include "gmxcomplex.h"
  46 #include "gmx_wallcycle.h"
  47
  48 #ifdef __cplusplus
  49 extern "C" {
  50 #endif
  51
  52 typedef real *splinevec[DIM];
  53
  54 enum { GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD };
  55
  56 GMX_LIBMD_EXPORT
  57 int gmx_pme_init(gmx_pme_t *pmedata,t_commrec *cr,
  58                  int nnodes_major,int nnodes_minor,
  59                  t_inputrec *ir,int homenr,
  60                  gmx_bool bFreeEnergy, gmx_bool bReproducible, int nthread);
  61 /* Initialize the pme data structures resepectively.
  62  * Return value 0 indicates all well, non zero is an error code.
  63  */
  64
  65 GMX_LIBMD_EXPORT
  66 int gmx_pme_reinit(gmx_pme_t *         pmedata,
  67                    t_commrec *         cr,
  68                    gmx_pme_t           pme_src,
  69                    const t_inputrec *  ir,
  70                    ivec                grid_size);
  71 /* As gmx_pme_init, but takes most settings, except the grid, from pme_src */
  72
  73 int gmx_pme_destroy(FILE *log,gmx_pme_t *pmedata);
  74 /* Destroy the pme data structures resepectively.
  75  * Return value 0 indicates all well, non zero is an error code.
  76  */
  77
  78 #define GMX_PME_SPREAD_Q      (1<<0)
  79 #define GMX_PME_SOLVE         (1<<1)
  80 #define GMX_PME_CALC_F        (1<<2)
  81 #define GMX_PME_CALC_ENER_VIR (1<<3)
  82 /* This forces the grid to be backtransformed even without GMX_PME_CALC_F */
  83 #define GMX_PME_CALC_POT      (1<<4)
  84 #define GMX_PME_DO_ALL_F  (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
  85
  86 int gmx_pme_do(gmx_pme_t pme,
  87                       int start,       int homenr,
  88                       rvec x[],        rvec f[],
  89                       real chargeA[],  real chargeB[],
  90                       matrix box,      t_commrec *cr,
  91                       int  maxshift_x, int maxshift_y,
  92                       t_nrnb *nrnb,    gmx_wallcycle_t wcycle,
  93                       matrix lrvir,    real ewaldcoeff,
  94                       real *energy,    real lambda,
  95                       real *dvdlambda, int flags);
  96 /* Do a PME calculation for the long range electrostatics.
  97  * flags, defined above, determine which parts of the calculation are performed.
  98  * Return value 0 indicates all well, non zero is an error code.
  99  */
 100
 101 GMX_LIBMD_EXPORT
 102 int gmx_pmeonly(gmx_pme_t pme,
 103                        t_commrec *cr,     t_nrnb *mynrnb,
 104                        gmx_wallcycle_t wcycle,
 105                        real ewaldcoeff,   gmx_bool bGatherOnly,
 106                        t_inputrec *ir);
 107 /* Called on the nodes that do PME exclusively (as slaves)
 108  */
 109
 110 void gmx_pme_calc_energy(gmx_pme_t pme,int n,rvec *x,real *q,real *V);
 111 /* Calculate the PME grid energy V for n charges with a potential
 112  * in the pme struct determined before with a call to gmx_pme_do
 113  * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
 114  * Note that the charges are not spread on the grid in the pme struct.
 115  * Currently does not work in parallel or with free energy.
 116  */
 117
 118 /* The following three routines are for PME/PP node splitting in pme_pp.c */
 119
 120 /* Abstract type for PME <-> PP communication */
 121 typedef struct gmx_pme_pp *gmx_pme_pp_t;
 122
 123 gmx_pme_pp_t gmx_pme_pp_init(t_commrec *cr);
 124 /* Initialize the PME-only side of the PME <-> PP communication */
 125
 126 void gmx_pme_send_q(t_commrec *cr,
 127                            gmx_bool bFreeEnergy, real *chargeA, real *chargeB,
 128                            int maxshift_x, int maxshift_y);
 129 /* Send the charges and maxshift to out PME-only node. */
 130
 131 void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
 132                            gmx_bool bFreeEnergy, real lambda,
 133                            gmx_bool bEnerVir,
 134                            gmx_large_int_t step);
 135 /* Send the coordinates to our PME-only node and request a PME calculation */
 136
 137 GMX_LIBMD_EXPORT
 138 void gmx_pme_send_finish(t_commrec *cr);
 139 /* Tell our PME-only node to finish */
 140
 141 GMX_LIBMD_EXPORT
 142 void gmx_pme_send_switch(t_commrec *cr, ivec grid_size, real ewaldcoeff);
 143 /* Tell our PME-only node to switch to a new grid size */
 144
 145 void gmx_pme_receive_f(t_commrec *cr,
 146                               rvec f[], matrix vir,
 147                               real *energy, real *dvdlambda,
 148                               float *pme_cycles);
 149 /* PP nodes receive the long range forces from the PME nodes */
 150
 151 int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp,
 152                      real **chargeA, real **chargeB,
 153                      matrix box, rvec **x,rvec **f,
 154                      int *maxshift_x, int *maxshift_y,
 155                      gmx_bool *bFreeEnergy, real *lambda,
 156                      gmx_bool *bEnerVir,
 157                      gmx_large_int_t *step,
 158                      ivec grid_size, real *ewaldcoeff);
 159 ;
 160 /* Receive charges and/or coordinates from the PP-only nodes.
 161  * Returns the number of atoms, or -1 when the run is finished.
 162  * In the special case of a PME grid size switch request, -2 is returned
 163  * and grid_size and *ewaldcoeff are set, which are otherwise not set.
 164  */
 165
 166 void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
 167                                         rvec *f, matrix vir,
 168                                         real energy, real dvdlambda,
 169                                         float cycles);
 170 /* Send the PME mesh force, virial and energy to the PP-only nodes */
 171
 172 #ifdef __cplusplus
 173 }
 174 #endif
 175
 176 #endif