src/gromacs/listed-forces/pairs.h

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  35 /*! \libinternal \file
  36  *
  37  * \brief This file declares functions for "pair" interactions
  38  * (i.e. listed non-bonded interactions, e.g. 1-4 interactions)
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \inlibraryapi
  42  * \ingroup module_listed-forces
  43  */
  44 #ifndef GMX_LISTED_FORCES_PAIRS_H
  45 #define GMX_LISTED_FORCES_PAIRS_H
  46
  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"
  53
  54 struct t_graph;
  55 struct t_pbc;
  56
  57 /*! \brief Calculate VdW/charge listed pair interactions (usually 1-4
  58  * interactions).
  59  *
  60  * global_atom_index is only passed for printing error messages.
  61  */
  62 void
  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          const gmx_bool computeForcesOnly, gmx_grppairener_t *grppener,
  68          int *global_atom_index);
  69
  70 #endif