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42 #include "types/commrec.h"
47 #include "gromacs/pbcutil/pbc.h"
48 #include "mtop_util.h"
50 #include "gromacs/linearalgebra/nrjac.h"
51 #include "gromacs/math/do_fit.h"
52 #include "gromacs/math/vec.h"
53 #include "gromacs/pbcutil/mshift.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/smalloc.h"
57 void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
60 const t_commrec *cr, t_oriresdata *od,
63 int i, j, d, ex, nmol, *nr_ex;
66 gmx_mtop_ilistloop_t iloop;
68 gmx_mtop_atomloop_all_t aloop;
70 const gmx_multisim_t *ms;
72 od->nr = gmx_mtop_ftype_count(mtop, F_ORIRES);
75 /* Not doing orientation restraints */
81 gmx_fatal(FARGS, "Orientation restraints do not work with more than one domain (ie. MPI rank).");
83 /* Orientation restraints */
91 od->fc = ir->orires_fc;
100 iloop = gmx_mtop_ilistloop_init(mtop);
101 while (gmx_mtop_ilistloop_next(iloop, &il, &nmol))
103 for (i = 0; i < il[F_ORIRES].nr; i += 3)
105 ex = mtop->ffparams.iparams[il[F_ORIRES].iatoms[i]].orires.ex;
109 for (j = od->nex; j < ex+1; j++)
118 snew(od->S, od->nex);
119 /* When not doing time averaging, the instaneous and time averaged data
120 * are indentical and the pointers can point to the same memory.
122 snew(od->Dinsl, od->nr);
125 snew(od->Dins, od->nr);
129 od->Dins = od->Dinsl;
132 if (ir->orires_tau == 0)
140 snew(od->Dtav, od->nr);
141 od->edt = exp(-ir->delta_t/ir->orires_tau);
142 od->edt_1 = 1.0 - od->edt;
144 /* Extend the state with the orires history */
145 state->flags |= (1<<estORIRE_INITF);
146 state->hist.orire_initf = 1;
147 state->flags |= (1<<estORIRE_DTAV);
148 state->hist.norire_Dtav = od->nr*5;
149 snew(state->hist.orire_Dtav, state->hist.norire_Dtav);
152 snew(od->oinsl, od->nr);
155 snew(od->oins, od->nr);
159 od->oins = od->oinsl;
161 if (ir->orires_tau == 0)
167 snew(od->otav, od->nr);
169 snew(od->tmp, od->nex);
170 snew(od->TMP, od->nex);
171 for (ex = 0; ex < od->nex; ex++)
173 snew(od->TMP[ex], 5);
174 for (i = 0; i < 5; i++)
176 snew(od->TMP[ex][i], 5);
181 for (i = 0; i < mtop->natoms; i++)
183 if (ggrpnr(&mtop->groups, egcORFIT, i) == 0)
188 snew(od->mref, od->nref);
189 snew(od->xref, od->nref);
190 snew(od->xtmp, od->nref);
192 snew(od->eig, od->nex*12);
194 /* Determine the reference structure on the master node.
195 * Copy it to the other nodes after checking multi compatibility,
196 * so we are sure the subsystems match before copying.
201 aloop = gmx_mtop_atomloop_all_init(mtop);
202 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
204 if (mtop->groups.grpnr[egcORFIT] == NULL ||
205 mtop->groups.grpnr[egcORFIT][i] == 0)
207 /* Not correct for free-energy with changing masses */
208 od->mref[j] = atom->m;
209 if (ms == NULL || MASTERSIM(ms))
211 copy_rvec(xref[i], od->xref[j]);
212 for (d = 0; d < DIM; d++)
214 com[d] += od->mref[j]*xref[i][d];
221 svmul(1.0/mtot, com, com);
222 if (ms == NULL || MASTERSIM(ms))
224 for (j = 0; j < od->nref; j++)
226 rvec_dec(od->xref[j], com);
230 fprintf(fplog, "Found %d orientation experiments\n", od->nex);
231 for (i = 0; i < od->nex; i++)
233 fprintf(fplog, " experiment %d has %d restraints\n", i+1, nr_ex[i]);
238 fprintf(fplog, " the fit group consists of %d atoms and has total mass %g\n",
243 fprintf(fplog, " the orientation restraints are ensemble averaged over %d systems\n", ms->nsim);
245 check_multi_int(fplog, ms, od->nr,
246 "the number of orientation restraints",
248 check_multi_int(fplog, ms, od->nref,
249 "the number of fit atoms for orientation restraining",
251 check_multi_int(fplog, ms, ir->nsteps, "nsteps", FALSE);
252 /* Copy the reference coordinates from the master to the other nodes */
253 gmx_sum_sim(DIM*od->nref, od->xref[0], ms);
256 please_cite(fplog, "Hess2003");
259 void diagonalize_orires_tensors(t_oriresdata *od)
261 int ex, i, j, nrot, ord[DIM], t;
267 for (i = 0; i < DIM; i++)
271 snew(od->eig_diag, DIM);
273 for (i = 0; i < DIM; i++)
279 for (ex = 0; ex < od->nex; ex++)
281 /* Rotate the S tensor back to the reference frame */
282 mmul(od->R, od->S[ex], TMP);
283 mtmul(TMP, od->R, S);
284 for (i = 0; i < DIM; i++)
286 for (j = 0; j < DIM; j++)
288 od->M[i][j] = S[i][j];
292 jacobi(od->M, DIM, od->eig_diag, od->v, &nrot);
294 for (i = 0; i < DIM; i++)
298 for (i = 0; i < DIM; i++)
300 for (j = i+1; j < DIM; j++)
302 if (sqr(od->eig_diag[ord[j]]) > sqr(od->eig_diag[ord[i]]))
311 for (i = 0; i < DIM; i++)
313 od->eig[ex*12 + i] = od->eig_diag[ord[i]];
315 for (i = 0; i < DIM; i++)
317 for (j = 0; j < DIM; j++)
319 od->eig[ex*12 + 3 + 3*i + j] = od->v[j][ord[i]];
325 void print_orires_log(FILE *log, t_oriresdata *od)
330 diagonalize_orires_tensors(od);
332 for (ex = 0; ex < od->nex; ex++)
334 eig = od->eig + ex*12;
335 fprintf(log, " Orientation experiment %d:\n", ex+1);
336 fprintf(log, " order parameter: %g\n", eig[0]);
337 for (i = 0; i < DIM; i++)
339 fprintf(log, " eig: %6.3f %6.3f %6.3f %6.3f\n",
340 (eig[0] != 0) ? eig[i]/eig[0] : eig[i],
349 real calc_orires_dev(const gmx_multisim_t *ms,
350 int nfa, const t_iatom forceatoms[], const t_iparams ip[],
351 const t_mdatoms *md, const rvec x[], const t_pbc *pbc,
352 t_fcdata *fcd, history_t *hist)
354 int fa, d, i, j, type, ex, nref;
355 real edt, edt_1, invn, pfac, r2, invr, corrfac, weight, wsv2, sw, dev;
357 rvec5 *Dinsl, *Dins, *Dtav, *rhs;
360 rvec *xref, *xtmp, com, r_unrot, r;
363 const real two_thr = 2.0/3.0;
369 /* This means that this is not the master node */
370 gmx_fatal(FARGS, "Orientation restraints are only supported on the master node, use less processors");
373 bTAV = (od->edt != 0);
389 od->exp_min_t_tau = hist->orire_initf*edt;
391 /* Correction factor to correct for the lack of history
394 corrfac = 1.0/(1.0 - od->exp_min_t_tau);
413 for (i = 0; i < md->nr; i++)
415 if (md->cORF[i] == 0)
417 copy_rvec(x[i], xtmp[j]);
418 mref[j] = md->massT[i];
419 for (d = 0; d < DIM; d++)
421 com[d] += mref[j]*xref[j][d];
427 svmul(1.0/mtot, com, com);
428 for (j = 0; j < nref; j++)
430 rvec_dec(xtmp[j], com);
432 /* Calculate the rotation matrix to rotate x to the reference orientation */
433 calc_fit_R(DIM, nref, mref, xref, xtmp, R);
437 for (fa = 0; fa < nfa; fa += 3)
439 type = forceatoms[fa];
442 pbc_dx_aiuc(pbc, x[forceatoms[fa+1]], x[forceatoms[fa+2]], r_unrot);
446 rvec_sub(x[forceatoms[fa+1]], x[forceatoms[fa+2]], r_unrot);
448 mvmul(R, r_unrot, r);
450 invr = gmx_invsqrt(r2);
451 /* Calculate the prefactor for the D tensor, this includes the factor 3! */
452 pfac = ip[type].orires.c*invr*invr*3;
453 for (i = 0; i < ip[type].orires.power; i++)
457 Dinsl[d][0] = pfac*(2*r[0]*r[0] + r[1]*r[1] - r2);
458 Dinsl[d][1] = pfac*(2*r[0]*r[1]);
459 Dinsl[d][2] = pfac*(2*r[0]*r[2]);
460 Dinsl[d][3] = pfac*(2*r[1]*r[1] + r[0]*r[0] - r2);
461 Dinsl[d][4] = pfac*(2*r[1]*r[2]);
465 for (i = 0; i < 5; i++)
467 Dins[d][i] = Dinsl[d][i]*invn;
476 gmx_sum_sim(5*od->nr, Dins[0], ms);
479 /* Calculate the order tensor S for each experiment via optimization */
480 for (ex = 0; ex < od->nex; ex++)
482 for (i = 0; i < 5; i++)
485 for (j = 0; j <= i; j++)
492 for (fa = 0; fa < nfa; fa += 3)
496 /* Here we update Dtav in t_fcdata using the data in history_t.
497 * Thus the results stay correct when this routine
498 * is called multiple times.
500 for (i = 0; i < 5; i++)
502 Dtav[d][i] = edt*hist->orire_Dtav[d*5+i] + edt_1*Dins[d][i];
506 type = forceatoms[fa];
507 ex = ip[type].orires.ex;
508 weight = ip[type].orires.kfac;
509 /* Calculate the vector rhs and half the matrix T for the 5 equations */
510 for (i = 0; i < 5; i++)
512 rhs[ex][i] += Dtav[d][i]*ip[type].orires.obs*weight;
513 for (j = 0; j <= i; j++)
515 T[ex][i][j] += Dtav[d][i]*Dtav[d][j]*weight;
520 /* Now we have all the data we can calculate S */
521 for (ex = 0; ex < od->nex; ex++)
523 /* Correct corrfac and copy one half of T to the other half */
524 for (i = 0; i < 5; i++)
526 rhs[ex][i] *= corrfac;
527 T[ex][i][i] *= sqr(corrfac);
528 for (j = 0; j < i; j++)
530 T[ex][i][j] *= sqr(corrfac);
531 T[ex][j][i] = T[ex][i][j];
534 m_inv_gen(T[ex], 5, T[ex]);
535 /* Calculate the orientation tensor S for this experiment */
541 for (i = 0; i < 5; i++)
543 S[ex][0][0] += 1.5*T[ex][0][i]*rhs[ex][i];
544 S[ex][0][1] += 1.5*T[ex][1][i]*rhs[ex][i];
545 S[ex][0][2] += 1.5*T[ex][2][i]*rhs[ex][i];
546 S[ex][1][1] += 1.5*T[ex][3][i]*rhs[ex][i];
547 S[ex][1][2] += 1.5*T[ex][4][i]*rhs[ex][i];
549 S[ex][1][0] = S[ex][0][1];
550 S[ex][2][0] = S[ex][0][2];
551 S[ex][2][1] = S[ex][1][2];
552 S[ex][2][2] = -S[ex][0][0] - S[ex][1][1];
559 for (fa = 0; fa < nfa; fa += 3)
561 type = forceatoms[fa];
562 ex = ip[type].orires.ex;
564 od->otav[d] = two_thr*
565 corrfac*(S[ex][0][0]*Dtav[d][0] + S[ex][0][1]*Dtav[d][1] +
566 S[ex][0][2]*Dtav[d][2] + S[ex][1][1]*Dtav[d][3] +
567 S[ex][1][2]*Dtav[d][4]);
570 od->oins[d] = two_thr*(S[ex][0][0]*Dins[d][0] + S[ex][0][1]*Dins[d][1] +
571 S[ex][0][2]*Dins[d][2] + S[ex][1][1]*Dins[d][3] +
572 S[ex][1][2]*Dins[d][4]);
576 /* When ensemble averaging is used recalculate the local orientation
577 * for output to the energy file.
579 od->oinsl[d] = two_thr*
580 (S[ex][0][0]*Dinsl[d][0] + S[ex][0][1]*Dinsl[d][1] +
581 S[ex][0][2]*Dinsl[d][2] + S[ex][1][1]*Dinsl[d][3] +
582 S[ex][1][2]*Dinsl[d][4]);
585 dev = od->otav[d] - ip[type].orires.obs;
587 wsv2 += ip[type].orires.kfac*sqr(dev);
588 sw += ip[type].orires.kfac;
592 od->rmsdev = sqrt(wsv2/sw);
594 /* Rotate the S matrices back, so we get the correct grad(tr(S D)) */
595 for (ex = 0; ex < od->nex; ex++)
597 tmmul(R, S[ex], TMP);
603 /* Approx. 120*nfa/3 flops */
606 real orires(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
607 const rvec x[], rvec f[], rvec fshift[],
608 const t_pbc *pbc, const t_graph *g,
609 real gmx_unused lambda, real gmx_unused *dvdlambda,
610 const t_mdatoms gmx_unused *md, t_fcdata *fcd,
611 int gmx_unused *global_atom_index)
614 int fa, d, i, type, ex, power, ki = CENTRAL;
616 real r2, invr, invr2, fc, smooth_fc, dev, devins, pfac;
619 const t_oriresdata *od;
627 bTAV = (od->edt != 0);
632 /* Smoothly switch on the restraining when time averaging is used */
633 smooth_fc *= (1.0 - od->exp_min_t_tau);
637 for (fa = 0; fa < nfa; fa += 3)
639 type = forceatoms[fa];
640 ai = forceatoms[fa+1];
641 aj = forceatoms[fa+2];
644 ki = pbc_dx_aiuc(pbc, x[ai], x[aj], r);
648 rvec_sub(x[ai], x[aj], r);
651 invr = gmx_invsqrt(r2);
653 ex = ip[type].orires.ex;
654 power = ip[type].orires.power;
655 fc = smooth_fc*ip[type].orires.kfac;
656 dev = od->otav[d] - ip[type].orires.obs;
659 * there is no real potential when time averaging is applied
661 vtot += 0.5*fc*sqr(dev);
665 /* Calculate the force as the sqrt of tav times instantaneous */
666 devins = od->oins[d] - ip[type].orires.obs;
673 dev = sqrt(dev*devins);
681 pfac = fc*ip[type].orires.c*invr2;
682 for (i = 0; i < power; i++)
686 mvmul(od->S[ex], r, Sr);
687 for (i = 0; i < DIM; i++)
690 -pfac*dev*(4*Sr[i] - 2*(2+power)*invr2*iprod(Sr, r)*r[i]);
695 ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
699 for (i = 0; i < DIM; i++)
703 fshift[ki][i] += fij[i];
704 fshift[CENTRAL][i] -= fij[i];
712 /* Approx. 80*nfa/3 flops */
715 void update_orires_history(t_fcdata *fcd, history_t *hist)
723 /* Copy the new time averages that have been calculated
724 * in calc_orires_dev.
726 hist->orire_initf = od->exp_min_t_tau;
727 for (pair = 0; pair < od->nr; pair++)
729 for (i = 0; i < 5; i++)
731 hist->orire_Dtav[pair*5+i] = od->Dtav[pair][i];