src/gromacs/gmxlib/nonbonded/nb_kernel.h

   1 /*
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  35 #ifndef _nb_kernel_h_
  36 #define _nb_kernel_h_
  37
  38 #include <stdio.h>
  39
  40 #include "gromacs/gmxlib/nrnb.h"
  41 #include "gromacs/math/vectypes.h"
  42 #include "gromacs/mdtypes/forcerec.h"
  43 #include "gromacs/mdtypes/mdatom.h"
  44 #include "gromacs/mdtypes/nblist.h"
  45 #include "gromacs/utility/real.h"
  46
  47 struct t_blocka;
  48
  49 /* Structure to collect kernel data not available in forcerec or mdatoms structures.
  50  * This is only used inside the nonbonded module.
  51  */
  52 typedef struct
  53 {
  54     int                    flags;
  55     const struct t_blocka *exclusions;
  56     real                  *lambda;
  57     real                  *dvdl;
  58
  59     /* pointers to tables */
  60     t_forcetable *     table_elec;
  61     t_forcetable *     table_vdw;
  62     t_forcetable *     table_elec_vdw;
  63
  64     /* potentials */
  65     real *             energygrp_elec;
  66     real *             energygrp_vdw;
  67 }
  68 nb_kernel_data_t;
  69
  70
  71 typedef void
  72     nb_kernel_t (t_nblist *                gmx_restrict nlist,
  73                  rvec *                    gmx_restrict x,
  74                  rvec *                    gmx_restrict f,
  75                  struct t_forcerec       * gmx_restrict fr,
  76                  t_mdatoms       *         gmx_restrict mdatoms,
  77                  nb_kernel_data_t *        gmx_restrict kernel_data,
  78                  t_nrnb *                  gmx_restrict nrnb);
  79
  80 #endif /* _nb_kernel_h_ */