src/gromacs/ewald/ewald.h

   1 /*
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  37 /*! \libinternal \defgroup module_ewald Ewald-family treatments of long-ranged forces
  38  * \ingroup group_mdrun
  39  *
  40  * \brief Computes energies and forces for long-ranged interactions
  41  * using the Ewald decomposition. Includes plain Ewald, PME, P3M for
  42  * Coulomb, PME for Lennard-Jones, load-balancing for PME, and
  43  * supporting code.
  44  *
  45  * \author Berk Hess <hess@kth.se>
  46  * \author Erik Lindahl <erik@kth.se>
  47  * \author Roland Schulz <roland@rschulz.eu>
  48  * \author Mark Abraham <mark.j.abraham@gmail.com>
  49  * \author Christan Wennberg <cwennberg@kth.se>
  50  */
  51
  52 /*! \libinternal \file
  53  *
  54  * \brief This file contains function declarations necessary for
  55  * computing energies and forces for the plain-Ewald long-ranged part,
  56  * and the correction for overall system charge for all Ewald-family
  57  * methods.
  58  *
  59  * \author David van der Spoel <david.vanderspoel@icm.uu.se>
  60  * \author Mark Abraham <mark.j.abraham@gmail.com>
  61  * \inlibraryapi
  62  * \ingroup module_ewald
  63  */
  64
  65 #ifndef GMX_EWALD_EWALD_H
  66 #define GMX_EWALD_EWALD_H
  67
  68 #include <stdio.h>
  69
  70 #include "gromacs/math/vectypes.h"
  71 #include "gromacs/utility/real.h"
  72
  73 struct t_commrec;
  74 struct t_forcerec;
  75 struct t_inputrec;
  76
  77 /* Forward declaration of type for managing Ewald tables */
  78 struct gmx_ewald_tab_t;
  79
  80 /*! \brief Initialize the tables used in the Ewald long-ranged part */
  81 void
  82 init_ewald_tab(struct gmx_ewald_tab_t **et, const t_inputrec *ir,
  83                FILE *fp);
  84
  85 /*! \brief Do the long-ranged part of an Ewald calculation */
  86 real
  87 do_ewald(const t_inputrec *ir,
  88          const rvec        x[],
  89          rvec              f[],
  90          const real        chargeA[],
  91          const real        chargeB[],
  92          const matrix      box,
  93          const t_commrec  *cr,
  94          int               natoms,
  95          matrix            lrvir,
  96          real              ewaldcoeff,
  97          real              lambda,
  98          real             *dvdlambda,
  99          gmx_ewald_tab_t  *et);
 100
 101 /*! \brief Calculate the correction to the Ewald sum, due to a net system
 102  * charge.
 103  *
 104  * Should only be called on one thread. */
 105 real
 106 ewald_charge_correction(const t_commrec  *cr,
 107                         const t_forcerec *fr,
 108                         real              lambda,
 109                         const matrix      box,
 110                         real             *dvdlambda,
 111                         tensor            vir);
 112
 113 #endif