include/pme.h

   1 /*
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  35
  36 #ifndef _pme_h
  37 #define _pme_h
  38
  39 #include <stdio.h>
  40 #include "visibility.h"
  41 #include "typedefs.h"
  42 #include "gmxcomplex.h"
  43 #include "gmx_wallcycle.h"
  44
  45 #ifdef __cplusplus
  46 extern "C" {
  47 #endif
  48
  49 typedef real *splinevec[DIM];
  50
  51 enum { GMX_SUM_QGRID_FORWARD, GMX_SUM_QGRID_BACKWARD };
  52
  53 GMX_LIBMD_EXPORT
  54 int gmx_pme_init(gmx_pme_t *pmedata,t_commrec *cr,
  55                  int nnodes_major,int nnodes_minor,
  56                  t_inputrec *ir,int homenr,
  57                  gmx_bool bFreeEnergy, gmx_bool bReproducible, int nthread);
  58 /* Initialize the pme data structures resepectively.
  59  * Return value 0 indicates all well, non zero is an error code.
  60  */
  61
  62 GMX_LIBMD_EXPORT
  63 int gmx_pme_reinit(gmx_pme_t *         pmedata,
  64                    t_commrec *         cr,
  65                    gmx_pme_t           pme_src,
  66                    const t_inputrec *  ir,
  67                    ivec                grid_size);
  68 /* As gmx_pme_init, but takes most settings, except the grid, from pme_src */
  69
  70 int gmx_pme_destroy(FILE *log,gmx_pme_t *pmedata);
  71 /* Destroy the pme data structures resepectively.
  72  * Return value 0 indicates all well, non zero is an error code.
  73  */
  74
  75 #define GMX_PME_SPREAD_Q      (1<<0)
  76 #define GMX_PME_SOLVE         (1<<1)
  77 #define GMX_PME_CALC_F        (1<<2)
  78 #define GMX_PME_CALC_ENER_VIR (1<<3)
  79 /* This forces the grid to be backtransformed even without GMX_PME_CALC_F */
  80 #define GMX_PME_CALC_POT      (1<<4)
  81 #define GMX_PME_DO_ALL_F  (GMX_PME_SPREAD_Q | GMX_PME_SOLVE | GMX_PME_CALC_F)
  82
  83 int gmx_pme_do(gmx_pme_t pme,
  84                       int start,       int homenr,
  85                       rvec x[],        rvec f[],
  86                       real chargeA[],  real chargeB[],
  87                       matrix box,      t_commrec *cr,
  88                       int  maxshift_x, int maxshift_y,
  89                       t_nrnb *nrnb,    gmx_wallcycle_t wcycle,
  90                       matrix lrvir,    real ewaldcoeff,
  91                       real *energy,    real lambda,
  92                       real *dvdlambda, int flags);
  93 /* Do a PME calculation for the long range electrostatics.
  94  * flags, defined above, determine which parts of the calculation are performed.
  95  * Return value 0 indicates all well, non zero is an error code.
  96  */
  97
  98 GMX_LIBMD_EXPORT
  99 int gmx_pmeonly(gmx_pme_t pme,
 100                        t_commrec *cr,     t_nrnb *mynrnb,
 101                        gmx_wallcycle_t wcycle,
 102                        real ewaldcoeff,   gmx_bool bGatherOnly,
 103                        t_inputrec *ir);
 104 /* Called on the nodes that do PME exclusively (as slaves)
 105  */
 106
 107 void gmx_pme_calc_energy(gmx_pme_t pme,int n,rvec *x,real *q,real *V);
 108 /* Calculate the PME grid energy V for n charges with a potential
 109  * in the pme struct determined before with a call to gmx_pme_do
 110  * with at least GMX_PME_SPREAD_Q and GMX_PME_SOLVE specified.
 111  * Note that the charges are not spread on the grid in the pme struct.
 112  * Currently does not work in parallel or with free energy.
 113  */
 114
 115 /* The following three routines are for PME/PP node splitting in pme_pp.c */
 116
 117 /* Abstract type for PME <-> PP communication */
 118 typedef struct gmx_pme_pp *gmx_pme_pp_t;
 119
 120 gmx_pme_pp_t gmx_pme_pp_init(t_commrec *cr);
 121 /* Initialize the PME-only side of the PME <-> PP communication */
 122
 123 void gmx_pme_send_q(t_commrec *cr,
 124                            gmx_bool bFreeEnergy, real *chargeA, real *chargeB,
 125                            int maxshift_x, int maxshift_y);
 126 /* Send the charges and maxshift to out PME-only node. */
 127
 128 void gmx_pme_send_x(t_commrec *cr, matrix box, rvec *x,
 129                            gmx_bool bFreeEnergy, real lambda,
 130                            gmx_bool bEnerVir,
 131                            gmx_large_int_t step);
 132 /* Send the coordinates to our PME-only node and request a PME calculation */
 133
 134 GMX_LIBMD_EXPORT
 135 void gmx_pme_send_finish(t_commrec *cr);
 136 /* Tell our PME-only node to finish */
 137
 138 GMX_LIBMD_EXPORT
 139 void gmx_pme_send_switch(t_commrec *cr, ivec grid_size, real ewaldcoeff);
 140 /* Tell our PME-only node to switch to a new grid size */
 141
 142 void gmx_pme_receive_f(t_commrec *cr,
 143                               rvec f[], matrix vir,
 144                               real *energy, real *dvdlambda,
 145                               float *pme_cycles);
 146 /* PP nodes receive the long range forces from the PME nodes */
 147
 148 int gmx_pme_recv_q_x(gmx_pme_pp_t pme_pp,
 149                      real **chargeA, real **chargeB,
 150                      matrix box, rvec **x,rvec **f,
 151                      int *maxshift_x, int *maxshift_y,
 152                      gmx_bool *bFreeEnergy, real *lambda,
 153                      gmx_bool *bEnerVir,
 154                      gmx_large_int_t *step,
 155                      ivec grid_size, real *ewaldcoeff);
 156 ;
 157 /* Receive charges and/or coordinates from the PP-only nodes.
 158  * Returns the number of atoms, or -1 when the run is finished.
 159  * In the special case of a PME grid size switch request, -2 is returned
 160  * and grid_size and *ewaldcoeff are set, which are otherwise not set.
 161  */
 162
 163 void gmx_pme_send_force_vir_ener(gmx_pme_pp_t pme_pp,
 164                                         rvec *f, matrix vir,
 165                                         real energy, real dvdlambda,
 166                                         float cycles);
 167 /* Send the PME mesh force, virial and energy to the PP-only nodes */
 168
 169 #ifdef __cplusplus
 170 }
 171 #endif
 172
 173 #endif