src/gmxlib/nonbonded/nb_kernel_power6/nb_kernel311_power6.h

   1 /*
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   3  *
   4  *                 G   R   O   M   A   C   S
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   6  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
   7  * Copyright (c) 2001-2009, The GROMACS Development Team
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  10  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
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  13  * This program is free software; you can redistribute it and/or modify it under
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  30 #ifndef _NBKERNEL311_POWER6_H_
  31 #define _NBKERNEL311_POWER6_H_
  32
  33 /*! \file  nb_kernel311_power6.h
  34  *  \brief Nonbonded kernel 311 (Tab Coul + LJ, SPC)
  35  *
  36  *  \internal
  37  */
  38
  39 #include "types/simple.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44 #if 0
  45 }
  46 #endif
  47
  48
  49 /*! \brief Nonbonded kernel 311 with forces.
  50  *
  51  *  <b>Coulomb interaction:</b> Tabulated <br>
  52  *  <b>VdW interaction:</b> Lennard-Jones <br>
  53  *  <b>Water optimization:</b> SPC - other atoms <br>
  54  *  <b>Forces calculated:</b> Yes <br>
  55  *
  56  *  \note All level1 and level2 nonbonded kernels use the same
  57  *        call sequence. Parameters are documented in nb_kernel_power6.h
  58  */
  59 void
  60 nb_kernel311_power6
  61                 (int *         nri,        int           iinr[],
  62                  int           jindex[],   int           jjnr[],
  63                  int           shift[],    real          shiftvec[],
  64                  real          fshift[],   int           gid[],
  65                  real          pos[],      real          faction[],
  66                  real          charge[],   real *        facel,
  67                  real *        krf,        real *        crf,
  68                  real          Vc[],       int           type[],
  69                  int *         ntype,      real          vdwparam[],
  70                  real          Vvdw[],     real *        tabscale,
  71                  real          VFtab[],    real          invsqrta[],
  72                  real          dvda[],     real *        gbtabscale,
  73                  real          GBtab[],    int *         nthreads,
  74                  int *         count,      void *        mtx,
  75                  int *         outeriter,  int *         inneriter,
  76                  real          work[]);
  77
  78
  79 /*! \brief Nonbonded kernel 311 without forces.
  80  *
  81  *  <b>Coulomb interaction:</b> Tabulated <br>
  82  *  <b>VdW interaction:</b> Lennard-Jones <br>
  83  *  <b>Water optimization:</b> SPC - other atoms <br>
  84  *  <b>Forces calculated:</b> No <br>
  85  *
  86  *  \note All level1 and level2 nonbonded kernels use the same
  87  *        call sequence. Parameters are documented in nb_kernel_power6.h
  88  */
  89 void
  90 nb_kernel311nf_power6
  91                 (int *         nri,        int           iinr[],
  92                  int           jindex[],   int           jjnr[],
  93                  int           shift[],    real          shiftvec[],
  94                  real          fshift[],   int           gid[],
  95                  real          pos[],      real          faction[],
  96                  real          charge[],   real *        facel,
  97                  real *        krf,        real *        crf,
  98                  real          Vc[],       int           type[],
  99                  int *         ntype,      real          vdwparam[],
 100                  real          Vvdw[],     real *        tabscale,
 101                  real          VFtab[],    real          invsqrta[],
 102                  real          dvda[],     real *        gbtabscale,
 103                  real          GBtab[],    int *         nthreads,
 104                  int *         count,      void *        mtx,
 105                  int *         outeriter,  int *         inneriter,
 106                  real          work[]);
 107
 108
 109 #ifdef __cplusplus
 110 }
 111 #endif
 112
 113 #endif /* _NBKERNEL311_POWER6_H_ */