include/coulomb.h

   1 /*
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  38
  39 #ifndef _coulomb_h
  40 #define _coulomb_h
  41 #include "visibility.h"
  42 #include <stdio.h>
  43 #include "typedefs.h"
  44 #include "types/commrec.h"
  45
  46 #ifdef __cplusplus
  47 extern "C" {
  48 #endif
  49
  50 /* Ewald related stuff */
  51
  52 void
  53 init_ewald_tab(ewald_tab_t *et, const t_commrec *cr, const t_inputrec *ir,
  54                FILE *fp);
  55 /* initialize the ewald table (as found in the t_forcerec) */
  56
  57 GMX_LIBGMX_EXPORT
  58 real
  59 calc_ewaldcoeff(real rc, real dtol);
  60 /* Determines the Ewald parameter, both for Ewald and PME */
  61
  62
  63 real
  64 do_ewald(FILE *log,       gmx_bool bVerbose,
  65          t_inputrec *ir,
  66          rvec x[],        rvec f[],
  67          real chargeA[],  real chargeB[],
  68          rvec box,
  69          t_commrec *cr,  int natoms,
  70          matrix lrvir,   real ewaldcoeff,
  71          real lambda,    real *dvdlambda,
  72          ewald_tab_t et);
  73 /* Do an Ewald calculation for the long range electrostatics. */
  74
  75 GMX_LIBGMX_EXPORT
  76 real
  77 ewald_LRcorrection(FILE *fp,
  78                    int start, int end,
  79                    t_commrec *cr, int thread, t_forcerec *fr,
  80                    real *chargeA, real *chargeB,
  81                    gmx_bool calc_excl_corr,
  82                    t_blocka *excl, rvec x[],
  83                    matrix box, rvec mu_tot[],
  84                    int ewald_geometry, real epsilon_surface,
  85                    rvec *f, tensor vir,
  86                    real lambda, real *dvdlambda);
  87 /* Calculate the Long range correction to the Ewald sum,
  88  * due to excluded pairs and/or surface dipole terms.
  89  */
  90
  91 GMX_LIBGMX_EXPORT
  92 real
  93 ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
  94                         real *dvdlambda, tensor vir);
  95 /* Calculate the Long range correction to the Ewald sum,
  96  * due to a net system charge.
  97  * Should only be called on one thread.
  98  */
  99
 100 /* Routines to set global constants for speeding up the calculation
 101  * of potentials and forces.
 102  */
 103 GMX_LIBGMX_EXPORT
 104 void
 105 set_shift_consts(FILE *log, real r1, real rc, rvec box,
 106                  t_forcerec *fr);
 107
 108 #ifdef __cplusplus
 109 }
 110 #endif
 111
 112 #endif