include/pme.h

   1 /*
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  35
  36 #ifndef _pme_h
  37 #define _pme_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "typedefs.h"
  45 #include "gmxcomplex.h"
  46 #include "fftgrid.h"
  47 #include "gmx_wallcycle.h"
  48
  49 #ifdef __cplusplus
  50 extern "C" {
  51 #endif
  52
  53 typedef real *splinevec[DIM];
  54
  55 enum { GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD };
  56
  57 extern 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                         bool bFreeEnergy, bool bReproducible);
  61
  62 extern int gmx_pme_destroy(FILE *log,gmx_pme_t *pmedata);
  63 /* Initialize and destroy the pme data structures resepectively.
  64  * Return value 0 indicates all well, non zero is an error code.
  65  */
  66
  67 #define GMX_PME_SPREAD_Q      (1<<0)
  68 #define GMX_PME_SOLVE         (1<<1)
  69 #define GMX_PME_CALC_F        (1<<2)
  70 #define GMX_PME_CALC_ENER_VIR (1<<3)
  71 #define GMX_PME_DO_ALL_F  (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
  72
  73 extern int gmx_pme_do(gmx_pme_t pme,
  74                       int start,       int homenr,
  75                       rvec x[],        rvec f[],
  76                       real chargeA[],  real chargeB[],
  77                       matrix box,      t_commrec *cr,
  78                       int  maxshift0,  int maxshift1,
  79                       t_nrnb *nrnb,    gmx_wallcycle_t wcycle,
  80                       matrix lrvir,    real ewaldcoeff,
  81                       real *energy,    real lambda,
  82                       real *dvdlambda, int flags);
  83 /* Do a PME calculation for the long range electrostatics.
  84  * flags, defined above, determine which parts of the calculation are performed.
  85  * Return value 0 indicates all well, non zero is an error code.
  86  */
  87
  88 extern int gmx_pmeonly(gmx_pme_t pme,
  89                        t_commrec *cr,     t_nrnb *mynrnb,
  90                        gmx_wallcycle_t wcycle,
  91                        real ewaldcoeff,   bool bGatherOnly,
  92                        t_inputrec *ir);
  93 /* Called on the nodes that do PME exclusively (as slaves)
  94  */
  95
  96 extern void gmx_sum_qgrid(gmx_pme_t pme,t_commrec *cr,t_fftgrid *grid,
  97                           int direction);
  98
  99 extern void gmx_pme_calc_energy(gmx_pme_t pme,int n,rvec *x,real *q,real *V);
 100 /* Calculate the PME grid energy V for n charges with a potential
 101  * in the pme struct determined before with a call to gmx_pme_do
 102  * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
 103  * Note that the charges are not spread on the grid in the pme struct.
 104  * Currently does not work in parallel or with free energy.
 105  */
 106
 107 /* The following three routines are for PME/PP node splitting in pme_pp.c */
 108
 109 /* Abstract type for PME <-> PP communication */
 110 typedef struct gmx_pme_pp *gmx_pme_pp_t;
 111
 112 extern gmx_pme_pp_t gmx_pme_pp_init(t_commrec *cr);
 113 /* Initialize the PME-only side of the PME <-> PP communication */
 114
 115 extern void gmx_pme_send_q(t_commrec *cr,
 116                            bool bFreeEnergy, real *chargeA, real *chargeB,
 117                            int maxshift0, int maxshift1);
 118 /* Send the charges and maxshift to out PME-only node. */
 119
 120 extern void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
 121                            bool bFreeEnergy, real lambda,
 122                            bool bEnerVir,
 123                            gmx_large_int_t step);
 124 /* Send the coordinates to our PME-only node and request a PME calculation */
 125
 126 extern void gmx_pme_finish(t_commrec *cr);
 127 /* Tell our PME-only node to finish */
 128
 129 extern void gmx_pme_receive_f(t_commrec *cr,
 130                               rvec f[], matrix vir,
 131                               real *energy, real *dvdlambda,
 132                               float *pme_cycles);
 133 /* PP nodes receive the long range forces from the PME nodes */
 134
 135 extern int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp,
 136                             real **chargeA, real **chargeB,
 137                             matrix box, rvec **x,rvec **f,
 138                             int *maxshift0,int *maxshift1,
 139                             bool *bFreeEnergy,real *lambda,
 140                             bool *bEnerVir,
 141                             gmx_large_int_t *step);
 142 /* Receive charges and/or coordinates from the PP-only nodes.
 143  * Returns the number of atoms, or -1 when the run is finished.
 144  */
 145
 146 extern void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
 147                                         rvec *f, matrix vir,
 148                                         real energy, real dvdlambda,
 149                                         float cycles);
 150 /* Send the PME mesh force, virial and energy to the PP-only nodes */
 151
 152 #ifdef __cplusplus
 153 }
 154 #endif
 155
 156 #endif