src/gromacs/mdlib/nbnxn_kernels/nbnxn_kernel_common.h

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 #ifndef _nbnxn_kernel_common_h
  37 #define _nbnxn_kernel_common_h
  38
  39 #include "gromacs/math/vectypes.h"
  40 #include "gromacs/mdlib/nbnxn_pairlist.h"
  41 #include "gromacs/utility/real.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46 #if 0
  47 }
  48 #endif
  49
  50 /* Clear the force buffer f. Either the whole buffer or only the parts
  51  * used by the current thread when nbat->bUseBufferFlags is set.
  52  * In the latter case output_index is the task/thread list/buffer index.
  53  */
  54 void
  55 clear_f(const nbnxn_atomdata_t *nbat, int output_index, real *f);
  56
  57 /* Clear the shift forces */
  58 void
  59 clear_fshift(real *fshift);
  60
  61 /* Reduce the collected energy terms over the pair-lists/threads */
  62 void
  63 reduce_energies_over_lists(const nbnxn_atomdata_t     *nbat,
  64                            int                         nlist,
  65                            real                       *Vvdw,
  66                            real                       *Vc);
  67
  68 #if 0
  69 {
  70 #endif
  71 #ifdef __cplusplus
  72 }
  73 #endif
  74
  75 #endif