src/gromacs/ewald/ewald.h

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