include/pppm.h

   1 /*
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  35
  36 #ifndef _pppm_h
  37 #define _pppm_h
  38
  39 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #include <stdio.h>
  44 #include "typedefs.h"
  45 #include "gmxcomplex.h"
  46
  47 #ifdef __cplusplus
  48 extern "C" {
  49 #endif
  50
  51 extern int gmx_pppm_init(FILE *log,      t_commrec *cr,
  52                          const output_env_t oenv, bool bVerbose,
  53                          bool bOld,      matrix box,
  54                          char *ghatfn,   t_inputrec *ir,
  55                          bool bReproducible);
  56 /* Setup stuff for PPPM.
  57  * Either reads a ghat function from file (when the file exists)
  58  * or generate a ghat function from scratch.
  59  */
  60
  61 extern int gmx_pppm_do(FILE *log,       gmx_pme_t pme,
  62                        bool bVerbose,
  63                        rvec x[],        rvec f[],
  64                        real charge[],   rvec box,
  65                        real phi[],      t_commrec *cr,
  66                        int start,       int nt,
  67                        t_nrnb *nrnb,
  68                        int pme_order,   real *energy);
  69 /* Do a PPPM calculation for the long range electrostatics. */
  70
  71 /******************************************************************
  72  *
  73  *   ROUTINES FOR GHAT MANIPULATION
  74  *
  75  ******************************************************************/
  76
  77 extern real gk(real k,real rc,real r1);
  78 /* Compute the Ghat function for a single k-value */
  79
  80 extern real gknew(real k,real rc,real r1);
  81 /* Compute the (new!) Ghat function for a single k-value */
  82
  83 extern void pr_scalar_gk(const char *fn,const output_env_t oenv,
  84                          int nx,int ny,int nz, rvec box,real ***ghat);
  85
  86 extern void mk_ghat(FILE *fp,int nx,int ny,int nz,
  87                     real ***ghat, rvec box,real r1,real rc,bool bSym,bool bOld);
  88 /* Generate a Ghat function from scratch. The ghat grid should
  89  * be allocated using the mk_rgrid function. When bSym, only
  90  * the first octant of the function is generated by direct calculation
  91  * and the above mentioned function is called for computing the rest.
  92  * When !bOld a new experimental function form will be used.
  93  */
  94
  95 extern real ***rd_ghat(FILE *log,const output_env_t oenv,char *fn,ivec igrid,
  96                        rvec gridspacing, rvec beta,int *porder,
  97                        real *rshort,real *rlong);
  98 /* Read a Ghat function from a file as generated by the program
  99  * mk_ghat. The grid size (number of grid points) is returned in
 100  * igrid, the space between grid points in gridspacing,
 101  * beta is a constant that determines the contribution of first
 102  * and second neighbours in the grid to the force
 103  * (See Luty et al. JCP 103 (1995) 3014)
 104  * porder determines whether 8 (when porder = 1) or 27 (when
 105  * porder = 2) neighbouring grid points are used for spreading
 106  * the charge.
 107  * rshort and rlong are the lengths used for generating the Ghat
 108  * function.
 109  */
 110
 111 extern void wr_ghat(const char *fn,const output_env_t oenv,
 112                     int n1max,int n2max, int n3max,real h1,
 113                     real h2,real h3,real ***ghat,int nalias,
 114                     int porder,int niter,bool bSym,rvec beta,
 115                     real r1,real rc,real pval,real zval,real eref,real qopt);
 116 /* Write a ghat file. (see above) */
 117
 118 #ifdef __cplusplus
 119 }
 120 #endif
 121
 122 #endif