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47 #include "gromacs/fileio/filetypes.h"
48 #include "gromacs/gmxlib/nrnb.h"
49 #include "gromacs/math/utilities.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/mdtypes/forceoutput.h"
52 #include "gromacs/mdtypes/forcerec.h"
53 #include "gromacs/mdtypes/inputrec.h"
54 #include "gromacs/mdtypes/md_enums.h"
55 #include "gromacs/mdtypes/mdatom.h"
56 #include "gromacs/mdtypes/nblist.h"
57 #include "gromacs/tables/forcetable.h"
58 #include "gromacs/topology/topology.h"
59 #include "gromacs/utility/cstringutil.h"
60 #include "gromacs/utility/fatalerror.h"
61 #include "gromacs/utility/smalloc.h"
63 void make_wall_tables(FILE* fplog,
66 const SimulationGroups* groups,
72 negp_pp = ir->opts.ngener - ir->nwall;
73 gmx::ArrayRef<const int> nm_ind = groups->groups[SimulationAtomGroupType::EnergyOutput];
77 fprintf(fplog, "Reading user tables for %d energy groups with %d walls\n", negp_pp, ir->nwall);
80 snew(fr->wall_tab, ir->nwall);
81 for (int w = 0; w < ir->nwall; w++)
83 snew(fr->wall_tab[w], negp_pp);
84 for (int egp = 0; egp < negp_pp; egp++)
86 /* If the energy group pair is excluded, we don't need a table */
87 if (!(fr->egp_flags[egp * ir->opts.ngener + negp_pp + w] & EGP_EXCL))
89 sprintf(buf, "%s", tabfn);
90 sprintf(buf + strlen(tabfn) - strlen(ftp2ext(efXVG)) - 1, "_%s_%s.%s",
91 *groups->groupNames[nm_ind[egp]], *groups->groupNames[nm_ind[negp_pp + w]],
93 fr->wall_tab[w][egp] = make_tables(fplog, fr->ic, buf, 0, GMX_MAKETABLES_FORCEUSER);
95 /* Since wall have no charge, we can compress the table */
96 for (int i = 0; i <= fr->wall_tab[w][egp]->n; i++)
98 for (int j = 0; j < 8; j++)
100 fr->wall_tab[w][egp]->data[8 * i + j] =
101 fr->wall_tab[w][egp]->data[12 * i + 4 + j];
109 [[noreturn]] static void wall_error(int a, const rvec* x, real r)
112 "An atom is beyond the wall: coordinates %f %f %f, distance %f\n"
113 "You might want to use the mdp option wall_r_linpot",
114 x[a][XX], x[a][YY], x[a][ZZ], r);
117 static void tableForce(real r, const t_forcetable& tab, real Cd, real Cr, real* V, real* F)
119 const real tabscale = tab.scale;
120 const real* VFtab = tab.data.data();
122 real rt = r * tabscale;
123 int n0 = static_cast<int>(rt);
126 /* Beyond the table range, set V and F to zero */
133 real eps2 = eps * eps;
136 real Yt = VFtab[nnn];
137 real Ft = VFtab[nnn + 1];
138 real Geps = VFtab[nnn + 2] * eps;
139 real Heps2 = VFtab[nnn + 3] * eps2;
140 real Fp = Ft + Geps + Heps2;
141 real VV = Yt + Fp * eps;
142 real FF = Fp + Geps + 2.0 * Heps2;
143 real Vd = 6 * Cd * VV;
144 real Fd = 6 * Cd * FF;
149 Geps = VFtab[nnn + 2] * eps;
150 Heps2 = VFtab[nnn + 3] * eps2;
151 Fp = Ft + Geps + Heps2;
153 FF = Fp + Geps + 2.0 * Heps2;
154 real Vr = 12 * Cr * VV;
155 real Fr = 12 * Cr * FF;
157 *F = -(Fd + Fr) * tabscale;
161 real do_walls(const t_inputrec& ir,
162 const t_forcerec& fr,
166 gmx::ForceWithVirial* forceWithVirial,
171 constexpr real sixth = 1.0 / 6.0;
172 constexpr real twelfth = 1.0 / 12.0;
175 real fac_d[2], fac_r[2];
176 const unsigned short* gid = md.cENER;
178 const int nwall = ir.nwall;
179 const int ngid = ir.opts.ngener;
180 const int ntype = fr.ntype;
181 const real* nbfp = fr.nbfp.data();
182 const int* egp_flags = fr.egp_flags;
184 for (int w = 0; w < nwall; w++)
186 ntw[w] = 2 * ntype * ir.wall_atomtype[w];
187 switch (ir.wall_type)
190 fac_d[w] = ir.wall_density[w] * M_PI / 6;
191 fac_r[w] = ir.wall_density[w] * M_PI / 45;
194 fac_d[w] = ir.wall_density[w] * M_PI / 2;
195 fac_r[w] = ir.wall_density[w] * M_PI / 5;
200 const real wall_z[2] = { 0, box[ZZ][ZZ] };
202 rvec* gmx_restrict f = as_rvec_array(forceWithVirial->force_.data());
206 for (int lam = 0; lam < (md.nPerturbed ? 2 : 1); lam++)
230 for (int i = 0; i < md.homenr; i++)
232 for (int w = 0; w < std::min(nwall, 2); w++)
234 /* The wall energy groups are always at the end of the list */
235 const int ggid = gid[i] * ngid + ngid - nwall + w;
236 const int at = type[i];
237 /* nbfp now includes the 6/12 derivative prefactors */
238 const real Cd = nbfp[ntw[w] + 2 * at] * sixth;
239 const real Cr = nbfp[ntw[w] + 2 * at + 1] * twelfth;
240 if (!((Cd == 0 && Cr == 0) || (egp_flags[ggid] & EGP_EXCL)))
249 r = wall_z[1] - x[i][ZZ];
251 if (r < ir.wall_r_linpot)
253 mr = ir.wall_r_linpot - r;
254 r = ir.wall_r_linpot;
266 real r1, r2, r4, Vd, Vr;
267 switch (ir.wall_type)
270 tableForce(r, *fr.wall_tab[w][gid[i]], Cd, Cr, &V, &F);
277 Vd = fac_d[w] * Cd * r2 * r1;
278 Vr = fac_r[w] * Cr * r4 * r4 * r1;
280 F = lamfac * (9 * Vr - 3 * Vd) * r1;
286 Vd = fac_d[w] * Cd * r4;
287 Vr = fac_r[w] * Cr * r4 * r4 * r2;
289 F = lamfac * (10 * Vr - 4 * Vd) * r1;
296 Vr = Cr * r4 * r4 * r4;
298 F = lamfac * (12 * Vr - 6 * Vd) * r1;
314 Vlj[ggid] += lamfac * V;
322 dvdlambda += (lam == 0 ? -1 : 1) * Vlambda;
325 inc_nrnb(nrnb, eNR_WALLS, md.homenr);
328 if (forceWithVirial->computeVirial_)
330 rvec virial = { 0, 0, static_cast<real>(-0.5 * sumRF) };
331 forceWithVirial->addVirialContribution(virial);