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38 #include "visibility.h"
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) */
56 calc_ewaldcoeff(real rc,real dtol);
57 /* Determines the Ewald parameter, both for Ewald and PME */
61 do_ewald(FILE *log, gmx_bool bVerbose,
64 real chargeA[], real chargeB[],
66 t_commrec *cr, int natoms,
67 matrix lrvir, real ewaldcoeff,
68 real lambda, real *dvdlambda,
70 /* Do an Ewald calculation for the long range electrostatics. */
74 ewald_LRcorrection(FILE *fp,
76 t_commrec *cr,int thread,t_forcerec *fr,
77 real *chargeA,real *chargeB,
78 gmx_bool calc_excl_corr,
79 t_blocka *excl,rvec x[],
80 matrix box,rvec mu_tot[],
81 int ewald_geometry,real epsilon_surface,
83 real lambda,real *dvdlambda);
84 /* Calculate the Long range correction to the Ewald sum,
85 * due to excluded pairs and/or surface dipole terms.
90 ewald_charge_correction(t_commrec *cr,t_forcerec *fr,real lambda,matrix box,
91 real *dvdlambda,tensor vir);
92 /* Calculate the Long range correction to the Ewald sum,
93 * due to a net system charge.
94 * Should only be called on one thread.
97 /* Routines to set global constants for speeding up the calculation
98 * of potentials and forces.
102 set_shift_consts(FILE *log,real r1,real rc,rvec box,