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46 #include "gromacs/fileio/filetypes.h"
47 #include "gromacs/gmxlib/nrnb.h"
48 #include "gromacs/math/utilities.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/mdtypes/forceoutput.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/mdtypes/md_enums.h"
53 #include "gromacs/mdtypes/mdatom.h"
54 #include "gromacs/mdtypes/nblist.h"
55 #include "gromacs/tables/forcetable.h"
56 #include "gromacs/topology/topology.h"
57 #include "gromacs/utility/cstringutil.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/smalloc.h"
61 void make_wall_tables(FILE *fplog,
62 const t_inputrec *ir, const char *tabfn,
63 const SimulationGroups *groups,
70 negp_pp = ir->opts.ngener - ir->nwall;
71 nm_ind = groups->groups[SimulationAtomGroupType::EnergyOutput].nm_ind;
75 fprintf(fplog, "Reading user tables for %d energy groups with %d walls\n",
79 snew(fr->wall_tab, ir->nwall);
80 for (int w = 0; w < ir->nwall; w++)
82 snew(fr->wall_tab[w], negp_pp);
83 for (int egp = 0; egp < negp_pp; egp++)
85 /* If the energy group pair is excluded, we don't need a table */
86 if (!(fr->egp_flags[egp*ir->opts.ngener+negp_pp+w] & EGP_EXCL))
88 sprintf(buf, "%s", tabfn);
89 sprintf(buf + strlen(tabfn) - strlen(ftp2ext(efXVG)) - 1, "_%s_%s.%s",
90 *groups->groupNames[nm_ind[egp]],
91 *groups->groupNames[nm_ind[negp_pp+w]],
93 fr->wall_tab[w][egp] = make_tables(fplog, fr->ic, buf, 0,
94 GMX_MAKETABLES_FORCEUSER);
96 /* Since wall have no charge, we can compress the table */
97 for (int i = 0; i <= fr->wall_tab[w][egp]->n; i++)
99 for (int j = 0; j < 8; j++)
101 fr->wall_tab[w][egp]->data[8*i+j] =
102 fr->wall_tab[w][egp]->data[12*i+4+j];
110 [[ noreturn ]] static void wall_error(int a, const rvec *x, real r)
113 "An atom is beyond the wall: coordinates %f %f %f, distance %f\n"
114 "You might want to use the mdp option wall_r_linpot",
115 x[a][XX], x[a][YY], x[a][ZZ], r);
118 static void tableForce(real r,
119 const t_forcetable &tab,
125 const real tabscale = tab.scale;
126 const real *VFtab = tab.data;
128 real rt = r*tabscale;
129 int n0 = static_cast<int>(rt);
132 /* Beyond the table range, set V and F to zero */
142 real Yt = VFtab[nnn];
143 real Ft = VFtab[nnn + 1];
144 real Geps = VFtab[nnn + 2]*eps;
145 real Heps2 = VFtab[nnn + 3]*eps2;
146 real Fp = Ft + Geps + Heps2;
147 real VV = Yt + Fp*eps;
148 real FF = Fp + Geps + 2.0*Heps2;
155 Geps = VFtab[nnn+2]*eps;
156 Heps2 = VFtab[nnn+3]*eps2;
157 Fp = Ft + Geps + Heps2;
159 FF = Fp + Geps + 2.0*Heps2;
163 *F = -(Fd + Fr)*tabscale;
167 real do_walls(const t_inputrec &ir, const t_forcerec &fr,
168 const matrix box, const t_mdatoms &md,
169 const rvec *x, gmx::ForceWithVirial *forceWithVirial,
170 real lambda, real Vlj[], t_nrnb *nrnb)
172 constexpr real sixth = 1.0/6.0;
173 constexpr real twelfth = 1.0/12.0;
176 real fac_d[2], fac_r[2];
177 const unsigned short *gid = md.cENER;
179 const int nwall = ir.nwall;
180 const int ngid = ir.opts.ngener;
181 const int ntype = fr.ntype;
182 const real *nbfp = fr.nbfp;
183 const int *egp_flags = fr.egp_flags;
185 for (int w = 0; w < nwall; w++)
187 ntw[w] = 2*ntype*ir.wall_atomtype[w];
188 switch (ir.wall_type)
191 fac_d[w] = ir.wall_density[w]*M_PI/6;
192 fac_r[w] = ir.wall_density[w]*M_PI/45;
195 fac_d[w] = ir.wall_density[w]*M_PI/2;
196 fac_r[w] = ir.wall_density[w]*M_PI/5;
202 const real wall_z[2] = { 0, box[ZZ][ZZ] };
204 rvec * gmx_restrict f = as_rvec_array(forceWithVirial->force_.data());
208 for (int lam = 0; lam < (md.nPerturbed ? 2 : 1); lam++)
232 for (int i = 0; i < md.homenr; i++)
234 for (int w = 0; w < std::min(nwall, 2); w++)
236 /* The wall energy groups are always at the end of the list */
237 const int ggid = gid[i]*ngid + ngid - nwall + w;
238 const int at = type[i];
239 /* nbfp now includes the 6/12 derivative prefactors */
240 const real Cd = nbfp[ntw[w] + 2*at]*sixth;
241 const real Cr = nbfp[ntw[w] + 2*at + 1]*twelfth;
242 if (!((Cd == 0 && Cr == 0) || (egp_flags[ggid] & EGP_EXCL)))
251 r = wall_z[1] - x[i][ZZ];
253 if (r < ir.wall_r_linpot)
255 mr = ir.wall_r_linpot - r;
256 r = ir.wall_r_linpot;
268 real r1, r2, r4, Vd, Vr;
269 switch (ir.wall_type)
272 tableForce(r, *fr.wall_tab[w][gid[i]], Cd, Cr, &V, &F);
279 Vd = fac_d[w]*Cd*r2*r1;
280 Vr = fac_r[w]*Cr*r4*r4*r1;
282 F = lamfac*(9*Vr - 3*Vd)*r1;
289 Vr = fac_r[w]*Cr*r4*r4*r2;
291 F = lamfac*(10*Vr - 4*Vd)*r1;
300 F = lamfac*(12*Vr - 6*Vd)*r1;
316 Vlj[ggid] += lamfac*V;
324 dvdlambda += (lam == 0 ? -1 : 1)*Vlambda;
327 inc_nrnb(nrnb, eNR_WALLS, md.homenr);
330 if (forceWithVirial->computeVirial_)
332 rvec virial = { 0, 0, static_cast<real>(-0.5*sumRF) };
333 forceWithVirial->addVirialContribution(virial);