src/gromacs/ewald/long-range-correction.h

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
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   5  * Copyright (c) 2001-2004, The GROMACS development team.
   6  * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
   7  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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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 Erik Lindahl <erik@kth.se>
  44  * \author Berk Hess <hess@kth.se>
  45  * \author Mark Abraham <mark.j.abraham@gmail.com>
  46  * \inlibraryapi
  47  * \ingroup module_ewald
  48  */
  49
  50 #ifndef GMX_EWALD_LONG_RANGE_CORRECTION_H
  51 #define GMX_EWALD_LONG_RANGE_CORRECTION_H
  52
  53 #include "gromacs/math/vectypes.h"
  54 #include "gromacs/topology/block.h"
  55 #include "gromacs/utility/basedefinitions.h"
  56 #include "gromacs/utility/real.h"
  57
  58 struct t_commrec;
  59 struct t_forcerec;
  60 struct t_inputrec;
  61
  62 /*! \brief Calculate long-range Ewald correction terms.
  63  *
  64  * For the group cutoff scheme (only), calculates the correction to
  65  * the Ewald sums (electrostatic and/or LJ) due to pairs excluded from
  66  * the long-ranged part.
  67  *
  68  * For both cutoff schemes, but only for Coulomb interactions,
  69  * calculates correction for surface dipole terms. */
  70 void
  71 ewald_LRcorrection(int numAtomsLocal,
  72                    const t_commrec *cr,
  73                    int numThreads, int thread,
  74                    t_forcerec *fr,
  75                    const t_inputrec *ir,
  76                    real *chargeA, real *chargeB,
  77                    real *C6A, real *C6B,
  78                    real *sigmaA, real *sigmaB,
  79                    real *sigma3A, real *sigma3B,
  80                    gmx_bool bHaveChargeOrTypePerturbed,
  81                    gmx_bool calc_excl_corr,
  82                    const t_blocka *excl,
  83                    const rvec x[],
  84                    matrix box, rvec mu_tot[],
  85                    int ewald_geometry, real epsilon_surface,
  86                    rvec *f, tensor vir_q, tensor vir_lj,
  87                    real *Vcorr_q, real *Vcorr_lj,
  88                    real lambda_q, real lambda_lj,
  89                    real *dvdlambda_q, real *dvdlambda_lj);
  90
  91 #endif