Merge branch 'master' of git://git.gromacs.org/gromacs
[gromacs/adressmacs.git] / include / nonbonded.h
blobb9956761943f95c580b28f1c7f348f75f0749bb2
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36 #ifndef _nonbonded_h
37 #define _nonbonded_h
39 #include "typedefs.h"
40 #include "pbc.h"
41 #include "network.h"
42 #include "tgroup.h"
43 #include "genborn.h"
45 #ifdef __cplusplus
46 extern "C" {
47 #endif
49 void gmx_setup_kernels(FILE *fplog,gmx_bool bGenericKernelOnly);
50 void gmx_setup_adress_kernels(FILE *fplog,gmx_bool bGenericKernelOnly);
52 #define GMX_DONB_LR (1<<0)
53 #define GMX_DONB_FORCES (1<<1)
54 #define GMX_DONB_FOREIGNLAMBDA (1<<2)
56 void
57 do_nonbonded(t_commrec *cr,t_forcerec *fr,
58 rvec x[],rvec f[],t_mdatoms *md,t_blocka *excl,
59 real egnb[],real egcoul[],real egb[],rvec box_size,
60 t_nrnb *nrnb,real lambda,real *dvdlambda,
61 int nls,int eNL,int flags);
63 /* Calculate VdW/charge pair interactions (usually 1-4 interactions).
64 * global_atom_index is only passed for printing error messages.
66 real
67 do_listed_vdw_q(int ftype,int nbonds,
68 const t_iatom iatoms[],const t_iparams iparams[],
69 const rvec x[],rvec f[],rvec fshift[],
70 const t_pbc *pbc,const t_graph *g,
71 real lambda,real *dvdlambda,
72 const t_mdatoms *md,
73 const t_forcerec *fr,gmx_grppairener_t *grppener,
74 int *global_atom_index);
76 #ifdef __cplusplus
78 #endif
80 #endif