src/gromacs/ewald/pme.h

   1 /*
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  37 /*! \libinternal \file
  38  *
  39  * \brief This file contains function declarations necessary for
  40  * computing energies and forces for the PME long-ranged part (Coulomb
  41  * and LJ).
  42  *
  43  * \author Berk Hess <hess@kth.se>
  44  * \inlibraryapi
  45  * \ingroup module_ewald
  46  */
  47
  48 #ifndef GMX_EWALD_PME_H
  49 #define GMX_EWALD_PME_H
  50
  51 #include <stdio.h>
  52
  53 #include "gromacs/legacyheaders/types/commrec_fwd.h"
  54 #include "gromacs/legacyheaders/types/forcerec.h"
  55 #include "gromacs/legacyheaders/types/inputrec.h"
  56 #include "gromacs/legacyheaders/types/interaction_const.h"
  57 #include "gromacs/legacyheaders/types/nrnb.h"
  58 #include "gromacs/math/vectypes.h"
  59 #include "gromacs/timing/wallcycle.h"
  60 #include "gromacs/timing/walltime_accounting.h"
  61 #include "gromacs/utility/basedefinitions.h"
  62 #include "gromacs/utility/real.h"
  63
  64 enum {
  65     GMX_SUM_GRID_FORWARD, GMX_SUM_GRID_BACKWARD
  66 };
  67
  68 /*! \brief Initialize \p pmedata
  69  *
  70  * Return value 0 indicates all well, non zero is an error code.
  71  */
  72 int gmx_pme_init(struct gmx_pme_t **pmedata, t_commrec *cr,
  73                  int nnodes_major, int nnodes_minor,
  74                  t_inputrec *ir, int homenr,
  75                  gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
  76                  gmx_bool bReproducible, int nthread);
  77
  78 /*! \brief Destroy the pme data structures resepectively.
  79  *
  80  * \return 0 indicates all well, non zero is an error code.
  81  */
  82 int gmx_pme_destroy(FILE *log, struct gmx_pme_t **pmedata);
  83
  84 //@{
  85 /*! \brief Flag values that control what gmx_pme_do() will calculate
  86  *
  87  * These can be combined with bitwise-OR if more than one thing is required.
  88  */
  89 #define GMX_PME_SPREAD        (1<<0)
  90 #define GMX_PME_SOLVE         (1<<1)
  91 #define GMX_PME_CALC_F        (1<<2)
  92 #define GMX_PME_CALC_ENER_VIR (1<<3)
  93 /* This forces the grid to be backtransformed even without GMX_PME_CALC_F */
  94 #define GMX_PME_CALC_POT      (1<<4)
  95
  96 /* These values label bits used for sending messages to PME nodes using the
  97  * routines in pme_pp.c and shouldn't conflict with the flags used there
  98  */
  99 #define GMX_PME_DO_COULOMB    (1<<13)
 100 #define GMX_PME_DO_LJ         (1<<14)
 101
 102 #define GMX_PME_DO_ALL_F  (GMX_PME_SPREAD | GMX_PME_SOLVE | GMX_PME_CALC_F)
 103 //@}
 104
 105 /*! \brief Do a PME calculation for the long range electrostatics and/or LJ.
 106  *
 107  * The meaning of \p flags is defined above, and determines which
 108  * parts of the calculation are performed.
 109  *
 110  * \return 0 indicates all well, non zero is an error code.
 111  */
 112 int gmx_pme_do(struct gmx_pme_t *pme,
 113                int start,       int homenr,
 114                rvec x[],        rvec f[],
 115                real chargeA[],  real chargeB[],
 116                real c6A[],      real c6B[],
 117                real sigmaA[],   real sigmaB[],
 118                matrix box,      t_commrec *cr,
 119                int  maxshift_x, int maxshift_y,
 120                t_nrnb *nrnb,    gmx_wallcycle_t wcycle,
 121                matrix vir_q,    real ewaldcoeff_q,
 122                matrix vir_lj,   real ewaldcoeff_lj,
 123                real *energy_q,  real *energy_lj,
 124                real lambda_q,   real lambda_lj,
 125                real *dvdlambda_q, real *dvdlambda_lj,
 126                int flags);
 127
 128 /*! \brief Called on the nodes that do PME exclusively (as slaves) */
 129 int gmx_pmeonly(struct gmx_pme_t *pme,
 130                 t_commrec *cr,     t_nrnb *mynrnb,
 131                 gmx_wallcycle_t wcycle,
 132                 gmx_walltime_accounting_t walltime_accounting,
 133                 real ewaldcoeff_q, real ewaldcoeff_lj,
 134                 t_inputrec *ir);
 135
 136 /*! \brief Calculate the PME grid energy V for n charges.
 137  *
 138  * The potential (found in \p pme) must have been found already with a
 139  * call to gmx_pme_do() with at least GMX_PME_SPREAD and GMX_PME_SOLVE
 140  * specified. Note that the charges are not spread on the grid in the
 141  * pme struct. Currently does not work in parallel or with free
 142  * energy.
 143  */
 144 void gmx_pme_calc_energy(struct gmx_pme_t *pme, int n, rvec *x, real *q, real *V);
 145
 146 /*! \brief Send the charges and maxshift to out PME-only node. */
 147 void gmx_pme_send_parameters(t_commrec *cr,
 148                              const interaction_const_t *ic,
 149                              gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
 150                              real *chargeA, real *chargeB,
 151                              real *sqrt_c6A, real *sqrt_c6B,
 152                              real *sigmaA, real *sigmaB,
 153                              int maxshift_x, int maxshift_y);
 154
 155 /*! \brief Send the coordinates to our PME-only node and request a PME calculation */
 156 void gmx_pme_send_coordinates(t_commrec *cr, matrix box, rvec *x,
 157                               gmx_bool bFreeEnergy_q, gmx_bool bFreeEnergy_lj,
 158                               real lambda_q, real lambda_lj,
 159                               gmx_bool bEnerVir, int pme_flags,
 160                               gmx_int64_t step);
 161
 162 /*! \brief Tell our PME-only node to finish */
 163 void gmx_pme_send_finish(t_commrec *cr);
 164
 165 /*! \brief Tell our PME-only node to reset all cycle and flop counters */
 166 void gmx_pme_send_resetcounters(t_commrec *cr, gmx_int64_t step);
 167
 168 /*! \brief PP nodes receive the long range forces from the PME nodes */
 169 void gmx_pme_receive_f(t_commrec *cr,
 170                        rvec f[], matrix vir_q, real *energy_q,
 171                        matrix vir_lj, real *energy_lj,
 172                        real *dvdlambda_q, real *dvdlambda_lj,
 173                        float *pme_cycles);
 174
 175 #endif