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
  45 /*! \brief Allocates array of work structures
  46  *
  47  * Note that work is the address of a pointer allocated by
  48  * this function. Upon return it will point at
  49  * an array of work structures.
  50  */
  51 void pme_init_all_work(struct pme_solve_work_t **work, int nthread, int nkx);
  52
  53 /*! \brief Frees array of work structures
  54  *
  55  * Frees work and sets it to NULL. */
  56 void pme_free_all_work(struct pme_solve_work_t **work, int nthread);
  57
  58 /*! \brief Get energy and virial for electrostatics
  59  *
  60  * Note that work is an array of work structures
  61  */
  62 void get_pme_ener_vir_q(struct pme_solve_work_t *work, int nthread,
  63                         real *mesh_energy, matrix vir);
  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(struct pme_solve_work_t *work, int nthread,
  70                          real *mesh_energy, matrix vir);
  71
  72 int solve_pme_yzx(struct gmx_pme_t *pme, t_complex *grid,
  73                   real ewaldcoeff, real vol,
  74                   gmx_bool bEnerVir,
  75                   int nthread, int thread);
  76
  77 int solve_pme_lj_yzx(struct gmx_pme_t *pme, t_complex **grid, gmx_bool bLB,
  78                      real ewaldcoeff, real vol,
  79                      gmx_bool bEnerVir, int nthread, int thread);
  80
  81 #endif