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44 #include "gromacs/gmxlib/network.h"
45 #include "gromacs/linearalgebra/nrjac.h"
46 #include "gromacs/math/do_fit.h"
47 #include "gromacs/math/functions.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/mdrunutility/multisim.h"
50 #include "gromacs/mdtypes/commrec.h"
51 #include "gromacs/mdtypes/fcdata.h"
52 #include "gromacs/mdtypes/inputrec.h"
53 #include "gromacs/mdtypes/mdatom.h"
54 #include "gromacs/mdtypes/state.h"
55 #include "gromacs/pbcutil/ishift.h"
56 #include "gromacs/pbcutil/mshift.h"
57 #include "gromacs/pbcutil/pbc.h"
58 #include "gromacs/topology/ifunc.h"
59 #include "gromacs/topology/mtop_util.h"
60 #include "gromacs/topology/topology.h"
61 #include "gromacs/utility/fatalerror.h"
62 #include "gromacs/utility/pleasecite.h"
63 #include "gromacs/utility/smalloc.h"
65 // TODO This implementation of ensemble orientation restraints is nasty because
66 // a user can't just do multi-sim with single-sim orientation restraints.
68 void init_orires(FILE* fplog,
69 const gmx_mtop_t* mtop,
72 const gmx_multisim_t* ms,
76 od->nr = gmx_mtop_ftype_count(mtop, F_ORIRES);
79 /* Not doing orientation restraints */
83 const int numFitParams = 5;
84 if (od->nr <= numFitParams)
87 "The system has %d orientation restraints, but at least %d are required, since "
88 "there are %d fitting parameters.",
89 od->nr, numFitParams + 1, numFitParams);
92 if (ir->bPeriodicMols)
94 /* Since we apply fitting, we need to make molecules whole and this
95 * can not be done when periodic molecules are present.
98 "Orientation restraints can not be applied when periodic molecules are present "
105 "Orientation restraints do not work with MPI parallelization. Choose 1 MPI rank, "
109 GMX_RELEASE_ASSERT(globalState != nullptr, "We need a valid global state in init_orires");
111 od->fc = ir->orires_fc;
118 int* nr_ex = nullptr;
119 int typeMin = INT_MAX;
121 gmx_mtop_ilistloop_t iloop = gmx_mtop_ilistloop_init(mtop);
123 while (const InteractionLists* il = gmx_mtop_ilistloop_next(iloop, &nmol))
128 "Found %d copies of a molecule with orientation restrains while the current "
129 "code only supports a single copy. If you want to ensemble average, run "
130 "multiple copies of the system using the multi-sim feature of mdrun.",
134 for (int i = 0; i < (*il)[F_ORIRES].size(); i += 3)
136 int type = (*il)[F_ORIRES].iatoms[i];
137 int ex = mtop->ffparams.iparams[type].orires.ex;
140 srenew(nr_ex, ex + 1);
141 for (int j = od->nex; j < ex + 1; j++)
147 GMX_ASSERT(nr_ex, "Check for allocated nr_ex to keep the static analyzer happy");
150 typeMin = std::min(typeMin, type);
151 typeMax = std::max(typeMax, type);
154 /* With domain decomposition we use the type index for indexing in global arrays */
156 typeMax - typeMin + 1 == od->nr,
157 "All orientation restraint parameter entries in the topology should be consecutive");
158 /* Store typeMin so we can index array with the type offset */
159 od->typeMin = typeMin;
161 snew(od->S, od->nex);
162 /* When not doing time averaging, the instaneous and time averaged data
163 * are indentical and the pointers can point to the same memory.
165 snew(od->Dinsl, od->nr);
169 snew(od->Dins, od->nr);
173 od->Dins = od->Dinsl;
176 if (ir->orires_tau == 0)
184 snew(od->Dtav, od->nr);
185 od->edt = std::exp(-ir->delta_t / ir->orires_tau);
186 od->edt_1 = 1.0 - od->edt;
188 /* Extend the state with the orires history */
189 globalState->flags |= (1 << estORIRE_INITF);
190 globalState->hist.orire_initf = 1;
191 globalState->flags |= (1 << estORIRE_DTAV);
192 globalState->hist.norire_Dtav = od->nr * 5;
193 snew(globalState->hist.orire_Dtav, globalState->hist.norire_Dtav);
196 snew(od->oinsl, od->nr);
199 snew(od->oins, od->nr);
203 od->oins = od->oinsl;
205 if (ir->orires_tau == 0)
211 snew(od->otav, od->nr);
213 snew(od->tmpEq, od->nex);
216 for (int i = 0; i < mtop->natoms; i++)
218 if (getGroupType(mtop->groups, SimulationAtomGroupType::OrientationRestraintsFit, i) == 0)
223 snew(od->mref, od->nref);
224 snew(od->xref, od->nref);
225 snew(od->xtmp, od->nref);
227 snew(od->eig, od->nex * 12);
229 /* Determine the reference structure on the master node.
230 * Copy it to the other nodes after checking multi compatibility,
231 * so we are sure the subsystems match before copying.
233 auto x = makeArrayRef(globalState->x);
234 rvec com = { 0, 0, 0 };
237 for (const AtomProxy atomP : AtomRange(*mtop))
239 const t_atom& local = atomP.atom();
240 int i = atomP.globalAtomNumber();
241 if (mtop->groups.groupNumbers[SimulationAtomGroupType::OrientationRestraintsFit].empty()
242 || mtop->groups.groupNumbers[SimulationAtomGroupType::OrientationRestraintsFit][i] == 0)
244 /* Not correct for free-energy with changing masses */
245 od->mref[j] = local.m;
246 // Note that only one rank per sim is supported.
249 copy_rvec(x[i], od->xref[j]);
250 for (int d = 0; d < DIM; d++)
252 com[d] += od->mref[j] * x[i][d];
259 svmul(1.0 / mtot, com, com);
262 for (int j = 0; j < od->nref; j++)
264 rvec_dec(od->xref[j], com);
268 fprintf(fplog, "Found %d orientation experiments\n", od->nex);
269 for (int i = 0; i < od->nex; i++)
271 fprintf(fplog, " experiment %d has %d restraints\n", i + 1, nr_ex[i]);
276 fprintf(fplog, " the fit group consists of %d atoms and has total mass %g\n", od->nref, mtot);
280 fprintf(fplog, " the orientation restraints are ensemble averaged over %d systems\n", ms->nsim);
282 check_multi_int(fplog, ms, od->nr, "the number of orientation restraints", FALSE);
283 check_multi_int(fplog, ms, od->nref, "the number of fit atoms for orientation restraining", FALSE);
284 check_multi_int(fplog, ms, ir->nsteps, "nsteps", FALSE);
285 /* Copy the reference coordinates from the master to the other nodes */
286 gmx_sum_sim(DIM * od->nref, od->xref[0], ms);
289 please_cite(fplog, "Hess2003");
292 void diagonalize_orires_tensors(t_oriresdata* od)
294 if (od->M == nullptr)
297 for (int i = 0; i < DIM; i++)
301 snew(od->eig_diag, DIM);
303 for (int i = 0; i < DIM; i++)
309 for (int ex = 0; ex < od->nex; ex++)
311 /* Rotate the S tensor back to the reference frame */
313 mmul(od->R, od->S[ex], TMP);
314 mtmul(TMP, od->R, S);
315 for (int i = 0; i < DIM; i++)
317 for (int j = 0; j < DIM; j++)
319 od->M[i][j] = S[i][j];
324 jacobi(od->M, DIM, od->eig_diag, od->v, &nrot);
327 for (int i = 0; i < DIM; i++)
331 for (int i = 0; i < DIM; i++)
333 for (int j = i + 1; j < DIM; j++)
335 if (gmx::square(od->eig_diag[ord[j]]) > gmx::square(od->eig_diag[ord[i]]))
344 for (int i = 0; i < DIM; i++)
346 od->eig[ex * 12 + i] = od->eig_diag[ord[i]];
348 for (int i = 0; i < DIM; i++)
350 for (int j = 0; j < DIM; j++)
352 od->eig[ex * 12 + 3 + 3 * i + j] = od->v[j][ord[i]];
358 void print_orires_log(FILE* log, t_oriresdata* od)
362 diagonalize_orires_tensors(od);
364 for (int ex = 0; ex < od->nex; ex++)
366 eig = od->eig + ex * 12;
367 fprintf(log, " Orientation experiment %d:\n", ex + 1);
368 fprintf(log, " order parameter: %g\n", eig[0]);
369 for (int i = 0; i < DIM; i++)
371 fprintf(log, " eig: %6.3f %6.3f %6.3f %6.3f\n", (eig[0] != 0) ? eig[i] / eig[0] : eig[i],
372 eig[DIM + i * DIM + XX], eig[DIM + i * DIM + YY], eig[DIM + i * DIM + ZZ]);
378 real calc_orires_dev(const gmx_multisim_t* ms,
380 const t_iatom forceatoms[],
381 const t_iparams ip[],
389 real edt, edt_1, invn, pfac, r2, invr, corrfac, wsv2, sw, dev;
393 rvec * xref, *xtmp, com, r_unrot, r;
396 const real two_thr = 2.0 / 3.0;
402 /* This means that this is not the master node */
404 "Orientation restraints are only supported on the master rank, use fewer ranks");
407 bTAV = (od->edt != 0);
418 od->exp_min_t_tau = hist->orire_initf * edt;
420 /* Correction factor to correct for the lack of history
423 corrfac = 1.0 / (1.0 - od->exp_min_t_tau);
432 invn = 1.0 / ms->nsim;
442 for (int i = 0; i < md->nr; i++)
444 if (md->cORF[i] == 0)
446 copy_rvec(x[i], xtmp[j]);
447 mref[j] = md->massT[i];
448 for (int d = 0; d < DIM; d++)
450 com[d] += mref[j] * xtmp[j][d];
456 svmul(1.0 / mtot, com, com);
457 for (int j = 0; j < nref; j++)
459 rvec_dec(xtmp[j], com);
461 /* Calculate the rotation matrix to rotate x to the reference orientation */
462 calc_fit_R(DIM, nref, mref, xref, xtmp, od->R);
464 for (int fa = 0; fa < nfa; fa += 3)
466 const int type = forceatoms[fa];
467 const int restraintIndex = type - od->typeMin;
470 pbc_dx_aiuc(pbc, x[forceatoms[fa + 1]], x[forceatoms[fa + 2]], r_unrot);
474 rvec_sub(x[forceatoms[fa + 1]], x[forceatoms[fa + 2]], r_unrot);
476 mvmul(od->R, r_unrot, r);
478 invr = gmx::invsqrt(r2);
479 /* Calculate the prefactor for the D tensor, this includes the factor 3! */
480 pfac = ip[type].orires.c * invr * invr * 3;
481 for (int i = 0; i < ip[type].orires.power; i++)
485 rvec5& Dinsl = od->Dinsl[restraintIndex];
486 Dinsl[0] = pfac * (2 * r[0] * r[0] + r[1] * r[1] - r2);
487 Dinsl[1] = pfac * (2 * r[0] * r[1]);
488 Dinsl[2] = pfac * (2 * r[0] * r[2]);
489 Dinsl[3] = pfac * (2 * r[1] * r[1] + r[0] * r[0] - r2);
490 Dinsl[4] = pfac * (2 * r[1] * r[2]);
494 for (int i = 0; i < 5; i++)
496 od->Dins[restraintIndex][i] = Dinsl[i] * invn;
503 gmx_sum_sim(5 * od->nr, od->Dins[0], ms);
506 /* Calculate the order tensor S for each experiment via optimization */
507 for (int ex = 0; ex < od->nex; ex++)
509 for (int i = 0; i < 5; i++)
511 matEq[ex].rhs[i] = 0;
512 for (int j = 0; j <= i; j++)
514 matEq[ex].mat[i][j] = 0;
519 for (int fa = 0; fa < nfa; fa += 3)
521 const int type = forceatoms[fa];
522 const int restraintIndex = type - od->typeMin;
523 rvec5& Dtav = od->Dtav[restraintIndex];
526 /* Here we update Dtav in t_fcdata using the data in history_t.
527 * Thus the results stay correct when this routine
528 * is called multiple times.
530 for (int i = 0; i < 5; i++)
532 Dtav[i] = edt * hist->orire_Dtav[restraintIndex * 5 + i]
533 + edt_1 * od->Dins[restraintIndex][i];
537 int ex = ip[type].orires.ex;
538 real weight = ip[type].orires.kfac;
539 /* Calculate the vector rhs and half the matrix T for the 5 equations */
540 for (int i = 0; i < 5; i++)
542 matEq[ex].rhs[i] += Dtav[i] * ip[type].orires.obs * weight;
543 for (int j = 0; j <= i; j++)
545 matEq[ex].mat[i][j] += Dtav[i] * Dtav[j] * weight;
549 /* Now we have all the data we can calculate S */
550 for (int ex = 0; ex < od->nex; ex++)
552 OriresMatEq& eq = matEq[ex];
553 /* Correct corrfac and copy one half of T to the other half */
554 for (int i = 0; i < 5; i++)
556 eq.rhs[i] *= corrfac;
557 eq.mat[i][i] *= gmx::square(corrfac);
558 for (int j = 0; j < i; j++)
560 eq.mat[i][j] *= gmx::square(corrfac);
561 eq.mat[j][i] = eq.mat[i][j];
564 m_inv_gen(&eq.mat[0][0], 5, &eq.mat[0][0]);
565 /* Calculate the orientation tensor S for this experiment */
566 matrix& S = od->S[ex];
572 for (int i = 0; i < 5; i++)
574 S[0][0] += 1.5 * eq.mat[0][i] * eq.rhs[i];
575 S[0][1] += 1.5 * eq.mat[1][i] * eq.rhs[i];
576 S[0][2] += 1.5 * eq.mat[2][i] * eq.rhs[i];
577 S[1][1] += 1.5 * eq.mat[3][i] * eq.rhs[i];
578 S[1][2] += 1.5 * eq.mat[4][i] * eq.rhs[i];
583 S[2][2] = -S[0][0] - S[1][1];
586 const matrix* S = od->S;
591 for (int fa = 0; fa < nfa; fa += 3)
593 const int type = forceatoms[fa];
594 const int restraintIndex = type - od->typeMin;
595 const int ex = ip[type].orires.ex;
597 const rvec5& Dtav = od->Dtav[restraintIndex];
598 od->otav[restraintIndex] =
600 * (S[ex][0][0] * Dtav[0] + S[ex][0][1] * Dtav[1] + S[ex][0][2] * Dtav[2]
601 + S[ex][1][1] * Dtav[3] + S[ex][1][2] * Dtav[4]);
604 const rvec5& Dins = od->Dins[restraintIndex];
605 od->oins[restraintIndex] =
607 * (S[ex][0][0] * Dins[0] + S[ex][0][1] * Dins[1] + S[ex][0][2] * Dins[2]
608 + S[ex][1][1] * Dins[3] + S[ex][1][2] * Dins[4]);
612 /* When ensemble averaging is used recalculate the local orientation
613 * for output to the energy file.
615 const rvec5& Dinsl = od->Dinsl[restraintIndex];
616 od->oinsl[restraintIndex] =
618 * (S[ex][0][0] * Dinsl[0] + S[ex][0][1] * Dinsl[1] + S[ex][0][2] * Dinsl[2]
619 + S[ex][1][1] * Dinsl[3] + S[ex][1][2] * Dinsl[4]);
622 dev = od->otav[restraintIndex] - ip[type].orires.obs;
624 wsv2 += ip[type].orires.kfac * gmx::square(dev);
625 sw += ip[type].orires.kfac;
627 od->rmsdev = std::sqrt(wsv2 / sw);
629 /* Rotate the S matrices back, so we get the correct grad(tr(S D)) */
630 for (int ex = 0; ex < od->nex; ex++)
633 tmmul(od->R, od->S[ex], RS);
634 mmul(RS, od->R, od->S[ex]);
639 /* Approx. 120*nfa/3 flops */
643 const t_iatom forceatoms[],
644 const t_iparams ip[],
650 real gmx_unused lambda,
651 real gmx_unused* dvdlambda,
652 const t_mdatoms gmx_unused* md,
654 int gmx_unused* global_atom_index)
656 int ex, power, ki = CENTRAL;
658 real r2, invr, invr2, fc, smooth_fc, dev, devins, pfac;
661 const t_oriresdata* od;
669 bTAV = (od->edt != 0);
674 /* Smoothly switch on the restraining when time averaging is used */
675 smooth_fc *= (1.0 - od->exp_min_t_tau);
678 for (int fa = 0; fa < nfa; fa += 3)
680 const int type = forceatoms[fa];
681 const int ai = forceatoms[fa + 1];
682 const int aj = forceatoms[fa + 2];
683 const int restraintIndex = type - od->typeMin;
686 ki = pbc_dx_aiuc(pbc, x[ai], x[aj], r);
690 rvec_sub(x[ai], x[aj], r);
693 invr = gmx::invsqrt(r2);
695 ex = ip[type].orires.ex;
696 power = ip[type].orires.power;
697 fc = smooth_fc * ip[type].orires.kfac;
698 dev = od->otav[restraintIndex] - ip[type].orires.obs;
701 * there is no real potential when time averaging is applied
703 vtot += 0.5 * fc * gmx::square(dev);
707 /* Calculate the force as the sqrt of tav times instantaneous */
708 devins = od->oins[restraintIndex] - ip[type].orires.obs;
709 if (dev * devins <= 0)
715 dev = std::sqrt(dev * devins);
723 pfac = fc * ip[type].orires.c * invr2;
724 for (int i = 0; i < power; i++)
728 mvmul(od->S[ex], r, Sr);
729 for (int i = 0; i < DIM; i++)
731 fij[i] = -pfac * dev * (4 * Sr[i] - 2 * (2 + power) * invr2 * iprod(Sr, r) * r[i]);
736 ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
740 for (int i = 0; i < DIM; i++)
746 fshift[ki][i] += fij[i];
747 fshift[CENTRAL][i] -= fij[i];
755 /* Approx. 80*nfa/3 flops */
758 void update_orires_history(const t_fcdata* fcd, history_t* hist)
760 const t_oriresdata* od = &(fcd->orires);
764 /* Copy the new time averages that have been calculated
765 * in calc_orires_dev.
767 hist->orire_initf = od->exp_min_t_tau;
768 for (int pair = 0; pair < od->nr; pair++)
770 for (int i = 0; i < 5; i++)
772 hist->orire_Dtav[pair * 5 + i] = od->Dtav[pair][i];