include/pme.h

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