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41 #include "visibility.h"
44 #include "types/commrec.h"
50 /* Ewald related stuff */
53 init_ewald_tab(ewald_tab_t
*et
, const t_commrec
*cr
, const t_inputrec
*ir
,
55 /* initialize the ewald table (as found in the t_forcerec) */
59 calc_ewaldcoeff(real rc
, real dtol
);
60 /* Determines the Ewald parameter, both for Ewald and PME */
64 do_ewald(FILE *log
, gmx_bool bVerbose
,
67 real chargeA
[], real chargeB
[],
69 t_commrec
*cr
, int natoms
,
70 matrix lrvir
, real ewaldcoeff
,
71 real lambda
, real
*dvdlambda
,
73 /* Do an Ewald calculation for the long range electrostatics. */
77 ewald_LRcorrection(FILE *fp
,
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
,
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.
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.
100 /* Routines to set global constants for speeding up the calculation
101 * of potentials and forces.
105 set_shift_consts(FILE *log
, real r1
, real rc
, rvec box
,