src/gromacs/mdlib/rf_util.h

   1 /*
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  35 #ifndef GMX_MDLIB_RF_UTIL_H
  36 #define GMX_MDLIB_RF_UTIL_H
  37
  38 #include <cstdio>
  39
  40 #include "gromacs/math/vectypes.h"
  41 #include "gromacs/utility/real.h"
  42
  43 struct gmx_mtop_t;
  44 struct t_blocka;
  45 struct t_forcerec;
  46 struct t_graph;
  47 struct t_inputrec;
  48 struct t_mdatoms;
  49 struct t_pbc;
  50
  51 real RF_excl_correction(const t_forcerec *fr,
  52                         const t_graph    *g,
  53                         const t_mdatoms  *mdatoms,
  54                         const t_blocka   *excl,
  55                         bool              usingDomainDecomposition,
  56                         rvec              x[],
  57                         rvec              f[],
  58                         rvec             *fshift,
  59                         const t_pbc      *pbc,
  60                         real              lambda,
  61                         real             *dvdlambda);
  62 /* Calculate the reaction-field energy correction for this node:
  63  * epsfac q_i q_j (k_rf r_ij^2 - c_rf)
  64  * and force correction for all excluded pairs, including self pairs.
  65  */
  66
  67 void calc_rffac(FILE *fplog, int eel, real eps_r, real eps_rf,
  68                 real Rc, real Temp,
  69                 real zsq, matrix box,
  70                 real *krf, real *crf);
  71 /* Determine the reaction-field constants */
  72
  73 void init_generalized_rf(FILE *fplog,
  74                          const gmx_mtop_t *mtop, const t_inputrec *ir,
  75                          t_forcerec *fr);
  76 /* Initialize the generalized reaction field parameters */
  77
  78
  79 #endif