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35 /*! \libinternal \file
37 * \brief This file declares functions for "pair" interactions
38 * (i.e. listed non-bonded interactions, e.g. 1-4 interactions)
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
42 * \ingroup module_listed-forces
44 #ifndef GMX_LISTED_FORCES_PAIRS_H
45 #define GMX_LISTED_FORCES_PAIRS_H
47 #include "gromacs/math/vec.h"
48 #include "gromacs/mdtypes/forcerec.h"
49 #include "gromacs/mdtypes/mdatom.h"
50 #include "gromacs/topology/ifunc.h"
51 #include "gromacs/utility/basedefinitions.h"
52 #include "gromacs/utility/real.h"
57 /*! \brief Calculate VdW/charge listed pair interactions (usually 1-4
60 * global_atom_index is only passed for printing error messages.
63 do_pairs(int ftype
, int nbonds
, const t_iatom iatoms
[], const t_iparams iparams
[],
64 const rvec x
[], rvec4 f
[], rvec fshift
[],
65 const struct t_pbc
*pbc
, const struct t_graph
*g
,
66 const real
*lambda
, real
*dvdl
, const t_mdatoms
*md
, const t_forcerec
*fr
,
67 gmx_bool bCalcEnergyAndVirial
, gmx_grppairener_t
*grppener
,
68 int *global_atom_index
);