src/gromacs/ewald/long_range_correction.h

   1 /*
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   3  *
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   5  * Copyright (c) 2001-2004, The GROMACS development team.
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   7  * Copyright (c) 2018,2019,2020, by the GROMACS development team, led by
   8  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  38 /*! \libinternal \file
  39  *
  40  * \brief This file contains function declarations necessary for
  41  * computing energies and forces for the PME long-ranged part (Coulomb
  42  * and LJ).
  43  *
  44  * \author Erik Lindahl <erik@kth.se>
  45  * \author Berk Hess <hess@kth.se>
  46  * \author Mark Abraham <mark.j.abraham@gmail.com>
  47  * \inlibraryapi
  48  * \ingroup module_ewald
  49  */
  50
  51 #ifndef GMX_EWALD_LONG_RANGE_CORRECTION_H
  52 #define GMX_EWALD_LONG_RANGE_CORRECTION_H
  53
  54 #include "gromacs/math/vectypes.h"
  55 #include "gromacs/topology/block.h"
  56 #include "gromacs/utility/basedefinitions.h"
  57 #include "gromacs/utility/real.h"
  58
  59 struct t_commrec;
  60 struct t_forcerec;
  61 struct t_inputrec;
  62
  63 /*! \brief Calculate long-range Ewald correction terms.
  64  *
  65  * Calculate correction for electrostatic surface dipole terms.
  66  */
  67 void ewald_LRcorrection(int               numAtomsLocal,
  68                         const t_commrec*  cr,
  69                         int               numThreads,
  70                         int               thread,
  71                         const t_forcerec& fr,
  72                         const t_inputrec& ir,
  73                         const real*       chargeA,
  74                         const real*       chargeB,
  75                         gmx_bool          bHaveChargePerturbed,
  76                         const rvec        x[],
  77                         const matrix      box,
  78                         const rvec        mu_tot[],
  79                         rvec*             f,
  80                         real*             Vcorr_q,
  81                         real              lambda_q,
  82                         real*             dvdlambda_q);
  83
  84 #endif