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48 /* Ewald related stuff */
51 init_ewald_tab(ewald_tab_t *et, const t_inputrec *ir,
53 /* initialize the ewald table (as found in the t_forcerec) */
56 calc_ewaldcoeff_q(real rc, real dtol);
57 /* Determines the Ewald parameter, both for Ewald and PME */
59 extern real calc_ewaldcoeff_lj(real rc, real dtol);
60 /* Determines the Ewald parameters for LJ-PME */
63 do_ewald(t_inputrec *ir,
65 real chargeA[], real chargeB[],
67 t_commrec *cr, int natoms,
68 matrix lrvir, real ewaldcoeff,
69 real lambda, real *dvdlambda,
71 /* Do an Ewald calculation for the long range electrostatics. */
74 ewald_LRcorrection(int start, int end,
75 t_commrec *cr, int thread, t_forcerec *fr,
76 real *chargeA, real *chargeB,
78 real *sigmaA, real *sigmaB,
79 real *sigma3A, real *sigma3B,
80 gmx_bool calc_excl_corr,
81 t_blocka *excl, rvec x[],
82 matrix box, rvec mu_tot[],
83 int ewald_geometry, real epsilon_surface,
84 rvec *f, tensor vir_q, tensor vir_lj,
85 real *Vcorr_q, real *Vcorr_lj,
86 real lambda_q, real lambda_lj,
87 real *dvdlambda_q, real *dvdlambda_lj);
88 /* Calculate the Long range correction to the Ewald sums,
89 * electrostatic and/or LJ, due to excluded pairs and/or
90 * surface dipole terms.
94 ewald_charge_correction(t_commrec *cr, t_forcerec *fr, real lambda, matrix box,
95 real *dvdlambda, tensor vir);
96 /* Calculate the Long range correction to the Ewald sum,
97 * due to a net system charge.
98 * Should only be called on one thread.