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41 #include "types/commrec.h"
47 /* Ewald related stuff */
50 init_ewald_tab(ewald_tab_t *et, 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(t_inputrec *ir,
62 real chargeA[], real chargeB[],
64 t_commrec *cr, int natoms,
65 matrix lrvir, real ewaldcoeff,
66 real lambda, real *dvdlambda,
68 /* Do an Ewald calculation for the long range electrostatics. */
71 ewald_LRcorrection(int start, int end,
72 t_commrec *cr, int thread, t_forcerec *fr,
73 real *chargeA, real *chargeB,
74 gmx_bool calc_excl_corr,
75 t_blocka *excl, rvec x[],
76 matrix box, rvec mu_tot[],
77 int ewald_geometry, real epsilon_surface,
79 real lambda, real *dvdlambda);
80 /* Calculate the Long range correction to the Ewald sum,
81 * due to excluded pairs and/or surface dipole terms.
85 ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
86 real *dvdlambda, tensor vir);
87 /* Calculate the Long range correction to the Ewald sum,
88 * due to a net system charge.
89 * Should only be called on one thread.
92 /* Routines to set global constants for speeding up the calculation
93 * of potentials and forces.
96 set_shift_consts(real r1, real rc, rvec box);