src/gromacs/gmxlib/nonbonded/nonbonded.h

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  37 #ifndef GMX_GMXLIB_NONBONDED_NONBONDED_H
  38 #define GMX_GMXLIB_NONBONDED_NONBONDED_H
  39
  40 #include <stdio.h>
  41
  42 #include "gromacs/gmxlib/nrnb.h"
  43 #include "gromacs/math/vectypes.h"
  44 #include "gromacs/mdtypes/forcerec.h"
  45 #include "gromacs/mdtypes/mdatom.h"
  46 #include "gromacs/mdtypes/nblist.h"
  47 #include "gromacs/topology/block.h"
  48 #include "gromacs/utility/basedefinitions.h"
  49
  50 void
  51 gmx_nonbonded_setup(t_forcerec *fr,
  52                     gmx_bool    bGenericKernelOnly);
  53
  54
  55
  56
  57
  58 void
  59 gmx_nonbonded_set_kernel_pointers(FILE *       fplog,
  60                                   t_nblist *   nl,
  61                                   gmx_bool     bElecAndVdwSwitchDiffers);
  62
  63
  64
  65 #define GMX_NONBONDED_DO_FORCE          (1<<1)
  66 #define GMX_NONBONDED_DO_SHIFTFORCE     (1<<2)
  67 #define GMX_NONBONDED_DO_FOREIGNLAMBDA  (1<<3)
  68 #define GMX_NONBONDED_DO_POTENTIAL      (1<<4)
  69 #define GMX_NONBONDED_DO_SR             (1<<5)
  70
  71 void
  72 do_nonbonded(const t_forcerec  *fr,
  73              rvec               x[],
  74              rvec               f_shortrange[],
  75              const t_mdatoms   *md,
  76              const t_blocka    *excl,
  77              gmx_grppairener_t *grppener,
  78              t_nrnb            *nrnb,
  79              real              *lambda,
  80              real               dvdlambda[],
  81              int                nls,
  82              int                eNL,
  83              int                flags);
  84
  85 #endif