src/gromacs/ewald/pme_solve.h

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  35 #ifndef GMX_EWALD_PME_SOLVE_H
  36 #define GMX_EWALD_PME_SOLVE_H
  37
  38 #include "gromacs/math/gmxcomplex.h"
  39 #include "gromacs/utility/basedefinitions.h"
  40 #include "gromacs/utility/real.h"
  41
  42 struct pme_solve_work_t;
  43 struct gmx_pme_t;
  44 struct PmeOutput;
  45
  46 /*! \brief Allocates array of work structures
  47  *
  48  * Note that work is the address of a pointer allocated by
  49  * this function. Upon return it will point at
  50  * an array of work structures.
  51  */
  52 void pme_init_all_work(struct pme_solve_work_t **work, int nthread, int nkx);
  53
  54 /*! \brief Frees array of work structures
  55  *
  56  * Frees work and sets it to NULL. */
  57 void pme_free_all_work(struct pme_solve_work_t **work, int nthread);
  58
  59 /*! \brief Get energy and virial for electrostatics
  60  *
  61  * Note that work is an array of work structures
  62  */
  63 void get_pme_ener_vir_q(pme_solve_work_t *work, int nthread, PmeOutput *output);
  64
  65 /*! \brief Get energy and virial for L-J
  66  *
  67  * Note that work is an array of work structures
  68  */
  69 void get_pme_ener_vir_lj(pme_solve_work_t *work, int nthread, PmeOutput *output);
  70
  71 int solve_pme_yzx(const gmx_pme_t *pme, t_complex *grid,
  72                   real vol,
  73                   gmx_bool bEnerVir,
  74                   int nthread, int thread);
  75
  76 int solve_pme_lj_yzx(const gmx_pme_t *pme, t_complex **grid, gmx_bool bLB,
  77                      real vol,
  78                      gmx_bool bEnerVir, int nthread, int thread);
  79
  80 #endif