src/gromacs/ewald/long_range_correction.h

   1 /*
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   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  * Calculate correction for electrostatic surface dipole terms.
  65  */
  66 void
  67 ewald_LRcorrection(int numAtomsLocal,
  68                    const t_commrec *cr,
  69                    int numThreads, int thread,
  70                    t_forcerec *fr,
  71                    const t_inputrec *ir,
  72                    const real *chargeA, const real *chargeB,
  73                    gmx_bool bHaveChargePerturbed,
  74                    const rvec x[],
  75                    const matrix box,
  76                    const rvec mu_tot[],
  77                    int ewald_geometry, real epsilon_surface,
  78                    rvec *f,
  79                    real *Vcorr_q,
  80                    real lambda_q,
  81                    real *dvdlambda_q);
  82
  83 #endif