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41 #include "types/commrec.h"
47 /* Ewald related stuff */
50 init_ewald_tab(ewald_tab_t *et, const t_commrec *cr, const t_inputrec *ir,
52 /* initialize the ewald table (as found in the t_forcerec) */
55 calc_ewaldcoeff(real rc, real dtol);
56 /* Determines the Ewald parameter, both for Ewald and PME */
60 do_ewald(FILE *log, gmx_bool bVerbose,
63 real chargeA[], real chargeB[],
65 t_commrec *cr, int natoms,
66 matrix lrvir, real ewaldcoeff,
67 real lambda, real *dvdlambda,
69 /* Do an Ewald calculation for the long range electrostatics. */
72 ewald_LRcorrection(FILE *fp,
74 t_commrec *cr, int thread, t_forcerec *fr,
75 real *chargeA, real *chargeB,
76 gmx_bool calc_excl_corr,
77 t_blocka *excl, rvec x[],
78 matrix box, rvec mu_tot[],
79 int ewald_geometry, real epsilon_surface,
81 real lambda, real *dvdlambda);
82 /* Calculate the Long range correction to the Ewald sum,
83 * due to excluded pairs and/or surface dipole terms.
87 ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
88 real *dvdlambda, tensor vir);
89 /* Calculate the Long range correction to the Ewald sum,
90 * due to a net system charge.
91 * Should only be called on one thread.
94 /* Routines to set global constants for speeding up the calculation
95 * of potentials and forces.
98 set_shift_consts(FILE *log, real r1, real rc, rvec box,