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45 #include "gromacs/gmxlib/network.h"
46 #include "gromacs/linearalgebra/nrjac.h"
47 #include "gromacs/math/do_fit.h"
48 #include "gromacs/math/functions.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/mdrunutility/multisim.h"
51 #include "gromacs/mdtypes/commrec.h"
52 #include "gromacs/mdtypes/fcdata.h"
53 #include "gromacs/mdtypes/inputrec.h"
54 #include "gromacs/mdtypes/mdatom.h"
55 #include "gromacs/mdtypes/state.h"
56 #include "gromacs/pbcutil/ishift.h"
57 #include "gromacs/pbcutil/mshift.h"
58 #include "gromacs/pbcutil/pbc.h"
59 #include "gromacs/topology/ifunc.h"
60 #include "gromacs/topology/mtop_util.h"
61 #include "gromacs/topology/topology.h"
62 #include "gromacs/utility/fatalerror.h"
63 #include "gromacs/utility/pleasecite.h"
64 #include "gromacs/utility/smalloc.h"
66 // TODO This implementation of ensemble orientation restraints is nasty because
67 // a user can't just do multi-sim with single-sim orientation restraints.
69 void init_orires(FILE* fplog,
70 const gmx_mtop_t* mtop,
73 const gmx_multisim_t* ms,
77 od->nr = gmx_mtop_ftype_count(mtop, F_ORIRES);
80 /* Not doing orientation restraints */
84 const int numFitParams = 5;
85 if (od->nr <= numFitParams)
88 "The system has %d orientation restraints, but at least %d are required, since "
89 "there are %d fitting parameters.",
90 od->nr, numFitParams + 1, numFitParams);
93 if (ir->bPeriodicMols)
95 /* Since we apply fitting, we need to make molecules whole and this
96 * can not be done when periodic molecules are present.
99 "Orientation restraints can not be applied when periodic molecules are present "
106 "Orientation restraints do not work with MPI parallelization. Choose 1 MPI rank, "
110 GMX_RELEASE_ASSERT(globalState != nullptr, "We need a valid global state in init_orires");
112 od->fc = ir->orires_fc;
119 int* nr_ex = nullptr;
120 int typeMin = INT_MAX;
122 gmx_mtop_ilistloop_t iloop = gmx_mtop_ilistloop_init(mtop);
124 while (const InteractionLists* il = gmx_mtop_ilistloop_next(iloop, &nmol))
126 const int numOrires = (*il)[F_ORIRES].size();
127 if (nmol > 1 && numOrires > 0)
130 "Found %d copies of a molecule with orientation restrains while the current "
131 "code only supports a single copy. If you want to ensemble average, run "
132 "multiple copies of the system using the multi-sim feature of mdrun.",
136 for (int i = 0; i < numOrires; i += 3)
138 int type = (*il)[F_ORIRES].iatoms[i];
139 int ex = mtop->ffparams.iparams[type].orires.ex;
142 srenew(nr_ex, ex + 1);
143 for (int j = od->nex; j < ex + 1; j++)
149 GMX_ASSERT(nr_ex, "Check for allocated nr_ex to keep the static analyzer happy");
152 typeMin = std::min(typeMin, type);
153 typeMax = std::max(typeMax, type);
156 /* With domain decomposition we use the type index for indexing in global arrays */
158 typeMax - typeMin + 1 == od->nr,
159 "All orientation restraint parameter entries in the topology should be consecutive");
160 /* Store typeMin so we can index array with the type offset */
161 od->typeMin = typeMin;
163 snew(od->S, od->nex);
164 /* When not doing time averaging, the instaneous and time averaged data
165 * are indentical and the pointers can point to the same memory.
167 snew(od->Dinsl, od->nr);
171 snew(od->Dins, od->nr);
175 od->Dins = od->Dinsl;
178 if (ir->orires_tau == 0)
186 snew(od->Dtav, od->nr);
187 od->edt = std::exp(-ir->delta_t / ir->orires_tau);
188 od->edt_1 = 1.0 - od->edt;
190 /* Extend the state with the orires history */
191 globalState->flags |= (1 << estORIRE_INITF);
192 globalState->hist.orire_initf = 1;
193 globalState->flags |= (1 << estORIRE_DTAV);
194 globalState->hist.norire_Dtav = od->nr * 5;
195 snew(globalState->hist.orire_Dtav, globalState->hist.norire_Dtav);
198 snew(od->oinsl, od->nr);
201 snew(od->oins, od->nr);
205 od->oins = od->oinsl;
207 if (ir->orires_tau == 0)
213 snew(od->otav, od->nr);
215 snew(od->tmpEq, od->nex);
218 for (int i = 0; i < mtop->natoms; i++)
220 if (getGroupType(mtop->groups, SimulationAtomGroupType::OrientationRestraintsFit, i) == 0)
225 snew(od->mref, od->nref);
226 snew(od->xref, od->nref);
227 snew(od->xtmp, od->nref);
229 snew(od->eig, od->nex * 12);
231 /* Determine the reference structure on the master node.
232 * Copy it to the other nodes after checking multi compatibility,
233 * so we are sure the subsystems match before copying.
235 auto x = makeArrayRef(globalState->x);
236 rvec com = { 0, 0, 0 };
239 for (const AtomProxy atomP : AtomRange(*mtop))
241 const t_atom& local = atomP.atom();
242 int i = atomP.globalAtomNumber();
243 if (mtop->groups.groupNumbers[SimulationAtomGroupType::OrientationRestraintsFit].empty()
244 || mtop->groups.groupNumbers[SimulationAtomGroupType::OrientationRestraintsFit][i] == 0)
246 /* Not correct for free-energy with changing masses */
247 od->mref[j] = local.m;
248 // Note that only one rank per sim is supported.
251 copy_rvec(x[i], od->xref[j]);
252 for (int d = 0; d < DIM; d++)
254 com[d] += od->mref[j] * x[i][d];
261 svmul(1.0 / mtot, com, com);
264 for (int j = 0; j < od->nref; j++)
266 rvec_dec(od->xref[j], com);
270 fprintf(fplog, "Found %d orientation experiments\n", od->nex);
271 for (int i = 0; i < od->nex; i++)
273 fprintf(fplog, " experiment %d has %d restraints\n", i + 1, nr_ex[i]);
278 fprintf(fplog, " the fit group consists of %d atoms and has total mass %g\n", od->nref, mtot);
282 fprintf(fplog, " the orientation restraints are ensemble averaged over %d systems\n", ms->nsim);
284 check_multi_int(fplog, ms, od->nr, "the number of orientation restraints", FALSE);
285 check_multi_int(fplog, ms, od->nref, "the number of fit atoms for orientation restraining", FALSE);
286 check_multi_int(fplog, ms, ir->nsteps, "nsteps", FALSE);
287 /* Copy the reference coordinates from the master to the other nodes */
288 gmx_sum_sim(DIM * od->nref, od->xref[0], ms);
291 please_cite(fplog, "Hess2003");
294 void diagonalize_orires_tensors(t_oriresdata* od)
296 if (od->M == nullptr)
299 for (int i = 0; i < DIM; i++)
303 snew(od->eig_diag, DIM);
305 for (int i = 0; i < DIM; i++)
311 for (int ex = 0; ex < od->nex; ex++)
313 /* Rotate the S tensor back to the reference frame */
315 mmul(od->R, od->S[ex], TMP);
316 mtmul(TMP, od->R, S);
317 for (int i = 0; i < DIM; i++)
319 for (int j = 0; j < DIM; j++)
321 od->M[i][j] = S[i][j];
326 jacobi(od->M, DIM, od->eig_diag, od->v, &nrot);
329 for (int i = 0; i < DIM; i++)
333 for (int i = 0; i < DIM; i++)
335 for (int j = i + 1; j < DIM; j++)
337 if (gmx::square(od->eig_diag[ord[j]]) > gmx::square(od->eig_diag[ord[i]]))
346 for (int i = 0; i < DIM; i++)
348 od->eig[ex * 12 + i] = od->eig_diag[ord[i]];
350 for (int i = 0; i < DIM; i++)
352 for (int j = 0; j < DIM; j++)
354 od->eig[ex * 12 + 3 + 3 * i + j] = od->v[j][ord[i]];
360 void print_orires_log(FILE* log, t_oriresdata* od)
364 diagonalize_orires_tensors(od);
366 for (int ex = 0; ex < od->nex; ex++)
368 eig = od->eig + ex * 12;
369 fprintf(log, " Orientation experiment %d:\n", ex + 1);
370 fprintf(log, " order parameter: %g\n", eig[0]);
371 for (int i = 0; i < DIM; i++)
373 fprintf(log, " eig: %6.3f %6.3f %6.3f %6.3f\n", (eig[0] != 0) ? eig[i] / eig[0] : eig[i],
374 eig[DIM + i * DIM + XX], eig[DIM + i * DIM + YY], eig[DIM + i * DIM + ZZ]);
380 real calc_orires_dev(const gmx_multisim_t* ms,
382 const t_iatom forceatoms[],
383 const t_iparams ip[],
391 real edt, edt_1, invn, pfac, r2, invr, corrfac, wsv2, sw, dev;
395 rvec * xref, *xtmp, com, r_unrot, r;
398 const real two_thr = 2.0 / 3.0;
404 /* This means that this is not the master node */
406 "Orientation restraints are only supported on the master rank, use fewer ranks");
409 bTAV = (od->edt != 0);
420 od->exp_min_t_tau = hist->orire_initf * edt;
422 /* Correction factor to correct for the lack of history
425 corrfac = 1.0 / (1.0 - od->exp_min_t_tau);
434 invn = 1.0 / ms->nsim;
444 for (int i = 0; i < md->nr; i++)
446 if (md->cORF[i] == 0)
448 copy_rvec(x[i], xtmp[j]);
449 mref[j] = md->massT[i];
450 for (int d = 0; d < DIM; d++)
452 com[d] += mref[j] * xtmp[j][d];
458 svmul(1.0 / mtot, com, com);
459 for (int j = 0; j < nref; j++)
461 rvec_dec(xtmp[j], com);
463 /* Calculate the rotation matrix to rotate x to the reference orientation */
464 calc_fit_R(DIM, nref, mref, xref, xtmp, od->R);
466 for (int fa = 0; fa < nfa; fa += 3)
468 const int type = forceatoms[fa];
469 const int restraintIndex = type - od->typeMin;
472 pbc_dx_aiuc(pbc, x[forceatoms[fa + 1]], x[forceatoms[fa + 2]], r_unrot);
476 rvec_sub(x[forceatoms[fa + 1]], x[forceatoms[fa + 2]], r_unrot);
478 mvmul(od->R, r_unrot, r);
480 invr = gmx::invsqrt(r2);
481 /* Calculate the prefactor for the D tensor, this includes the factor 3! */
482 pfac = ip[type].orires.c * invr * invr * 3;
483 for (int i = 0; i < ip[type].orires.power; i++)
487 rvec5& Dinsl = od->Dinsl[restraintIndex];
488 Dinsl[0] = pfac * (2 * r[0] * r[0] + r[1] * r[1] - r2);
489 Dinsl[1] = pfac * (2 * r[0] * r[1]);
490 Dinsl[2] = pfac * (2 * r[0] * r[2]);
491 Dinsl[3] = pfac * (2 * r[1] * r[1] + r[0] * r[0] - r2);
492 Dinsl[4] = pfac * (2 * r[1] * r[2]);
496 for (int i = 0; i < 5; i++)
498 od->Dins[restraintIndex][i] = Dinsl[i] * invn;
505 gmx_sum_sim(5 * od->nr, od->Dins[0], ms);
508 /* Calculate the order tensor S for each experiment via optimization */
509 for (int ex = 0; ex < od->nex; ex++)
511 for (int i = 0; i < 5; i++)
513 matEq[ex].rhs[i] = 0;
514 for (int j = 0; j <= i; j++)
516 matEq[ex].mat[i][j] = 0;
521 for (int fa = 0; fa < nfa; fa += 3)
523 const int type = forceatoms[fa];
524 const int restraintIndex = type - od->typeMin;
525 rvec5& Dtav = od->Dtav[restraintIndex];
528 /* Here we update Dtav in t_fcdata using the data in history_t.
529 * Thus the results stay correct when this routine
530 * is called multiple times.
532 for (int i = 0; i < 5; i++)
534 Dtav[i] = edt * hist->orire_Dtav[restraintIndex * 5 + i]
535 + edt_1 * od->Dins[restraintIndex][i];
539 int ex = ip[type].orires.ex;
540 real weight = ip[type].orires.kfac;
541 /* Calculate the vector rhs and half the matrix T for the 5 equations */
542 for (int i = 0; i < 5; i++)
544 matEq[ex].rhs[i] += Dtav[i] * ip[type].orires.obs * weight;
545 for (int j = 0; j <= i; j++)
547 matEq[ex].mat[i][j] += Dtav[i] * Dtav[j] * weight;
551 /* Now we have all the data we can calculate S */
552 for (int ex = 0; ex < od->nex; ex++)
554 OriresMatEq& eq = matEq[ex];
555 /* Correct corrfac and copy one half of T to the other half */
556 for (int i = 0; i < 5; i++)
558 eq.rhs[i] *= corrfac;
559 eq.mat[i][i] *= gmx::square(corrfac);
560 for (int j = 0; j < i; j++)
562 eq.mat[i][j] *= gmx::square(corrfac);
563 eq.mat[j][i] = eq.mat[i][j];
566 m_inv_gen(&eq.mat[0][0], 5, &eq.mat[0][0]);
567 /* Calculate the orientation tensor S for this experiment */
568 matrix& S = od->S[ex];
574 for (int i = 0; i < 5; i++)
576 S[0][0] += 1.5 * eq.mat[0][i] * eq.rhs[i];
577 S[0][1] += 1.5 * eq.mat[1][i] * eq.rhs[i];
578 S[0][2] += 1.5 * eq.mat[2][i] * eq.rhs[i];
579 S[1][1] += 1.5 * eq.mat[3][i] * eq.rhs[i];
580 S[1][2] += 1.5 * eq.mat[4][i] * eq.rhs[i];
585 S[2][2] = -S[0][0] - S[1][1];
588 const matrix* S = od->S;
593 for (int fa = 0; fa < nfa; fa += 3)
595 const int type = forceatoms[fa];
596 const int restraintIndex = type - od->typeMin;
597 const int ex = ip[type].orires.ex;
599 const rvec5& Dtav = od->Dtav[restraintIndex];
600 od->otav[restraintIndex] =
602 * (S[ex][0][0] * Dtav[0] + S[ex][0][1] * Dtav[1] + S[ex][0][2] * Dtav[2]
603 + S[ex][1][1] * Dtav[3] + S[ex][1][2] * Dtav[4]);
606 const rvec5& Dins = od->Dins[restraintIndex];
607 od->oins[restraintIndex] =
609 * (S[ex][0][0] * Dins[0] + S[ex][0][1] * Dins[1] + S[ex][0][2] * Dins[2]
610 + S[ex][1][1] * Dins[3] + S[ex][1][2] * Dins[4]);
614 /* When ensemble averaging is used recalculate the local orientation
615 * for output to the energy file.
617 const rvec5& Dinsl = od->Dinsl[restraintIndex];
618 od->oinsl[restraintIndex] =
620 * (S[ex][0][0] * Dinsl[0] + S[ex][0][1] * Dinsl[1] + S[ex][0][2] * Dinsl[2]
621 + S[ex][1][1] * Dinsl[3] + S[ex][1][2] * Dinsl[4]);
624 dev = od->otav[restraintIndex] - ip[type].orires.obs;
626 wsv2 += ip[type].orires.kfac * gmx::square(dev);
627 sw += ip[type].orires.kfac;
629 od->rmsdev = std::sqrt(wsv2 / sw);
631 /* Rotate the S matrices back, so we get the correct grad(tr(S D)) */
632 for (int ex = 0; ex < od->nex; ex++)
635 tmmul(od->R, od->S[ex], RS);
636 mmul(RS, od->R, od->S[ex]);
641 /* Approx. 120*nfa/3 flops */
645 const t_iatom forceatoms[],
646 const t_iparams ip[],
652 real gmx_unused lambda,
653 real gmx_unused* dvdlambda,
654 const t_mdatoms gmx_unused* md,
656 int gmx_unused* global_atom_index)
658 int ex, power, ki = CENTRAL;
660 real r2, invr, invr2, fc, smooth_fc, dev, devins, pfac;
663 const t_oriresdata* od;
671 bTAV = (od->edt != 0);
676 /* Smoothly switch on the restraining when time averaging is used */
677 smooth_fc *= (1.0 - od->exp_min_t_tau);
680 for (int fa = 0; fa < nfa; fa += 3)
682 const int type = forceatoms[fa];
683 const int ai = forceatoms[fa + 1];
684 const int aj = forceatoms[fa + 2];
685 const int restraintIndex = type - od->typeMin;
688 ki = pbc_dx_aiuc(pbc, x[ai], x[aj], r);
692 rvec_sub(x[ai], x[aj], r);
695 invr = gmx::invsqrt(r2);
697 ex = ip[type].orires.ex;
698 power = ip[type].orires.power;
699 fc = smooth_fc * ip[type].orires.kfac;
700 dev = od->otav[restraintIndex] - ip[type].orires.obs;
703 * there is no real potential when time averaging is applied
705 vtot += 0.5 * fc * gmx::square(dev);
709 /* Calculate the force as the sqrt of tav times instantaneous */
710 devins = od->oins[restraintIndex] - ip[type].orires.obs;
711 if (dev * devins <= 0)
717 dev = std::sqrt(dev * devins);
725 pfac = fc * ip[type].orires.c * invr2;
726 for (int i = 0; i < power; i++)
730 mvmul(od->S[ex], r, Sr);
731 for (int i = 0; i < DIM; i++)
733 fij[i] = -pfac * dev * (4 * Sr[i] - 2 * (2 + power) * invr2 * iprod(Sr, r) * r[i]);
738 ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
742 for (int i = 0; i < DIM; i++)
748 fshift[ki][i] += fij[i];
749 fshift[CENTRAL][i] -= fij[i];
757 /* Approx. 80*nfa/3 flops */
760 void update_orires_history(const t_fcdata* fcd, history_t* hist)
762 const t_oriresdata* od = &(fcd->orires);
766 /* Copy the new time averages that have been calculated
767 * in calc_orires_dev.
769 hist->orire_initf = od->exp_min_t_tau;
770 for (int pair = 0; pair < od->nr; pair++)
772 for (int i = 0; i < 5; i++)
774 hist->orire_Dtav[pair * 5 + i] = od->Dtav[pair][i];