include/pppm.h

   1 /*
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  35
  36 #ifndef _pppm_h
  37 #define _pppm_h
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41 #include "gmxcomplex.h"
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 int gmx_pppm_init(FILE *log,      t_commrec *cr,
  48                          const output_env_t oenv, gmx_bool bVerbose,
  49                          gmx_bool bOld,      matrix box,
  50                          char *ghatfn,   t_inputrec *ir,
  51                          gmx_bool bReproducible);
  52 /* Setup stuff for PPPM.
  53  * Either reads a ghat function from file (when the file exists)
  54  * or generate a ghat function from scratch.
  55  */
  56
  57 int gmx_pppm_do(FILE *log,       gmx_pme_t pme,
  58                        gmx_bool bVerbose,
  59                        rvec x[],        rvec f[],
  60                        real charge[],   rvec box,
  61                        real phi[],      t_commrec *cr,
  62                        int start,       int nt,
  63                        t_nrnb *nrnb,
  64                        int pme_order,   real *energy);
  65 /* Do a PPPM calculation for the long range electrostatics. */
  66
  67 /******************************************************************
  68  *
  69  *   ROUTINES FOR GHAT MANIPULATION
  70  *
  71  ******************************************************************/
  72
  73 real gk(real k,real rc,real r1);
  74 /* Compute the Ghat function for a single k-value */
  75
  76 real gknew(real k,real rc,real r1);
  77 /* Compute the (new!) Ghat function for a single k-value */
  78
  79 void pr_scalar_gk(const char *fn,const output_env_t oenv,
  80                          int nx,int ny,int nz, rvec box,real ***ghat);
  81
  82 void mk_ghat(FILE *fp,int nx,int ny,int nz,
  83                     real ***ghat, rvec box,real r1,real rc,gmx_bool bSym,gmx_bool bOld);
  84 /* Generate a Ghat function from scratch. The ghat grid should
  85  * be allocated using the mk_rgrid function. When bSym, only
  86  * the first octant of the function is generated by direct calculation
  87  * and the above mentioned function is called for computing the rest.
  88  * When !bOld a new experimental function form will be used.
  89  */
  90
  91 real ***rd_ghat(FILE *log,const output_env_t oenv,char *fn,ivec igrid,
  92                        rvec gridspacing, rvec beta,int *porder,
  93                        real *rshort,real *rlong);
  94 /* Read a Ghat function from a file as generated by the program
  95  * mk_ghat. The grid size (number of grid points) is returned in
  96  * igrid, the space between grid points in gridspacing,
  97  * beta is a constant that determines the contribution of first
  98  * and second neighbours in the grid to the force
  99  * (See Luty et al. JCP 103 (1995) 3014)
 100  * porder determines whether 8 (when porder = 1) or 27 (when
 101  * porder = 2) neighbouring grid points are used for spreading
 102  * the charge.
 103  * rshort and rlong are the lengths used for generating the Ghat
 104  * function.
 105  */
 106
 107 void wr_ghat(const char *fn,const output_env_t oenv,
 108                     int n1max,int n2max, int n3max,real h1,
 109                     real h2,real h3,real ***ghat,int nalias,
 110                     int porder,int niter,gmx_bool bSym,rvec beta,
 111                     real r1,real rc,real pval,real zval,real eref,real qopt);
 112 /* Write a ghat file. (see above) */
 113
 114 #ifdef __cplusplus
 115 }
 116 #endif
 117
 118 #endif