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#include <cstdio>
#include <vector>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/real.h"
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This file contains function declarations necessary for computing energies and forces for the plain-Ewald long-ranged part, and the correction for overall system charge for all Ewald-family methods.

David van der Spoel
Mark Abraham


class  gmx::ArrayRef< typename >
 STL-like interface to a C array of T (or part of a std container of T). More...


real do_ewald (bool havePbcXY2Walls, real wallEwaldZfac, real epsilonR, FreeEnergyPerturbationType freeEnergyPerturbationType, gmx::ArrayRef< const gmx::RVec > coords, gmx::ArrayRef< gmx::RVec > forces, gmx::ArrayRef< const real > chargeA, gmx::ArrayRef< const real > chargeB, const matrix box, const t_commrec *commrec, int natoms, matrix lrvir, real ewaldcoeff, real lambda, real *dvdlambda, gmx_ewald_tab_t *et)
 Do the long-ranged part of an Ewald calculation.
real ewald_charge_correction (const t_commrec *commrec, real epsilonR, real ewaldcoeffQ, gmx::ArrayRef< const double > qsum, real lambda, const matrix box, real *dvdlambda, tensor vir)
 Calculate the correction to the Ewald sum, due to a net system charge. More...

Function Documentation

real ewald_charge_correction ( const t_commrec *  commrec,
real  epsilonR,
real  ewaldcoeffQ,
gmx::ArrayRef< const double >  qsum,
real  lambda,
const matrix  box,
real dvdlambda,
tensor  vir 

Calculate the correction to the Ewald sum, due to a net system charge.

Should only be called on one thread.