#ifndef _nonbonded_h
#define _nonbonded_h
-#include "gromacs/legacyheaders/genborn.h"
-#include "gromacs/legacyheaders/network.h"
-#include "gromacs/legacyheaders/tgroup.h"
#include "gromacs/legacyheaders/typedefs.h"
#ifdef __cplusplus
} /* fixes auto-indentation problems */
#endif
-struct t_graph;
-struct t_pbc;
-
-
void
gmx_nonbonded_setup(t_forcerec * fr,
gmx_bool bGenericKernelOnly);
t_nrnb *nrnb, real *lambda, real dvdlambda[],
int nls, int eNL, int flags);
-/* Calculate VdW/charge listed pair interactions (usually 1-4 interactions).
- * global_atom_index is only passed for printing error messages.
- */
-real
-do_nonbonded_listed(int ftype, int nbonds, const t_iatom iatoms[], const t_iparams iparams[],
- const rvec x[], rvec f[], rvec fshift[],
- const struct t_pbc *pbc, const struct t_graph *g,
- real *lambda, real *dvdl, const t_mdatoms *md, const t_forcerec *fr,
- gmx_grppairener_t *grppener, int *global_atom_index);
-
#ifdef __cplusplus
}
#endif