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42 #include "gromacs/utility/smalloc.h"
44 #include "types/commrec.h"
50 #include "mtop_util.h"
52 #include "gromacs/linearalgebra/nrjac.h"
53 #include "gromacs/math/do_fit.h"
55 void init_orires(FILE *fplog, const gmx_mtop_t *mtop,
58 const t_commrec *cr, t_oriresdata *od,
61 int i, j, d, ex, nmol, *nr_ex;
64 gmx_mtop_ilistloop_t iloop;
66 gmx_mtop_atomloop_all_t aloop;
68 const gmx_multisim_t *ms;
70 od->nr = gmx_mtop_ftype_count(mtop, F_ORIRES);
73 /* Not doing orientation restraints */
79 gmx_fatal(FARGS, "Orientation restraints do not work with more than one domain (ie. MPI rank).");
81 /* Orientation restraints */
89 od->fc = ir->orires_fc;
98 iloop = gmx_mtop_ilistloop_init(mtop);
99 while (gmx_mtop_ilistloop_next(iloop, &il, &nmol))
101 for (i = 0; i < il[F_ORIRES].nr; i += 3)
103 ex = mtop->ffparams.iparams[il[F_ORIRES].iatoms[i]].orires.ex;
107 for (j = od->nex; j < ex+1; j++)
116 snew(od->S, od->nex);
117 /* When not doing time averaging, the instaneous and time averaged data
118 * are indentical and the pointers can point to the same memory.
120 snew(od->Dinsl, od->nr);
123 snew(od->Dins, od->nr);
127 od->Dins = od->Dinsl;
130 if (ir->orires_tau == 0)
138 snew(od->Dtav, od->nr);
139 od->edt = exp(-ir->delta_t/ir->orires_tau);
140 od->edt_1 = 1.0 - od->edt;
142 /* Extend the state with the orires history */
143 state->flags |= (1<<estORIRE_INITF);
144 state->hist.orire_initf = 1;
145 state->flags |= (1<<estORIRE_DTAV);
146 state->hist.norire_Dtav = od->nr*5;
147 snew(state->hist.orire_Dtav, state->hist.norire_Dtav);
150 snew(od->oinsl, od->nr);
153 snew(od->oins, od->nr);
157 od->oins = od->oinsl;
159 if (ir->orires_tau == 0)
165 snew(od->otav, od->nr);
167 snew(od->tmp, od->nex);
168 snew(od->TMP, od->nex);
169 for (ex = 0; ex < od->nex; ex++)
171 snew(od->TMP[ex], 5);
172 for (i = 0; i < 5; i++)
174 snew(od->TMP[ex][i], 5);
179 for (i = 0; i < mtop->natoms; i++)
181 if (ggrpnr(&mtop->groups, egcORFIT, i) == 0)
186 snew(od->mref, od->nref);
187 snew(od->xref, od->nref);
188 snew(od->xtmp, od->nref);
190 snew(od->eig, od->nex*12);
192 /* Determine the reference structure on the master node.
193 * Copy it to the other nodes after checking multi compatibility,
194 * so we are sure the subsystems match before copying.
199 aloop = gmx_mtop_atomloop_all_init(mtop);
200 while (gmx_mtop_atomloop_all_next(aloop, &i, &atom))
202 if (mtop->groups.grpnr[egcORFIT] == NULL ||
203 mtop->groups.grpnr[egcORFIT][i] == 0)
205 /* Not correct for free-energy with changing masses */
206 od->mref[j] = atom->m;
207 if (ms == NULL || MASTERSIM(ms))
209 copy_rvec(xref[i], od->xref[j]);
210 for (d = 0; d < DIM; d++)
212 com[d] += od->mref[j]*xref[i][d];
219 svmul(1.0/mtot, com, com);
220 if (ms == NULL || MASTERSIM(ms))
222 for (j = 0; j < od->nref; j++)
224 rvec_dec(od->xref[j], com);
228 fprintf(fplog, "Found %d orientation experiments\n", od->nex);
229 for (i = 0; i < od->nex; i++)
231 fprintf(fplog, " experiment %d has %d restraints\n", i+1, nr_ex[i]);
236 fprintf(fplog, " the fit group consists of %d atoms and has total mass %g\n",
241 fprintf(fplog, " the orientation restraints are ensemble averaged over %d systems\n", ms->nsim);
243 check_multi_int(fplog, ms, od->nr,
244 "the number of orientation restraints",
246 check_multi_int(fplog, ms, od->nref,
247 "the number of fit atoms for orientation restraining",
249 check_multi_int(fplog, ms, ir->nsteps, "nsteps", FALSE);
250 /* Copy the reference coordinates from the master to the other nodes */
251 gmx_sum_sim(DIM*od->nref, od->xref[0], ms);
254 please_cite(fplog, "Hess2003");
257 void diagonalize_orires_tensors(t_oriresdata *od)
259 int ex, i, j, nrot, ord[DIM], t;
265 for (i = 0; i < DIM; i++)
269 snew(od->eig_diag, DIM);
271 for (i = 0; i < DIM; i++)
277 for (ex = 0; ex < od->nex; ex++)
279 /* Rotate the S tensor back to the reference frame */
280 mmul(od->R, od->S[ex], TMP);
281 mtmul(TMP, od->R, S);
282 for (i = 0; i < DIM; i++)
284 for (j = 0; j < DIM; j++)
286 od->M[i][j] = S[i][j];
290 jacobi(od->M, DIM, od->eig_diag, od->v, &nrot);
292 for (i = 0; i < DIM; i++)
296 for (i = 0; i < DIM; i++)
298 for (j = i+1; j < DIM; j++)
300 if (sqr(od->eig_diag[ord[j]]) > sqr(od->eig_diag[ord[i]]))
309 for (i = 0; i < DIM; i++)
311 od->eig[ex*12 + i] = od->eig_diag[ord[i]];
313 for (i = 0; i < DIM; i++)
315 for (j = 0; j < DIM; j++)
317 od->eig[ex*12 + 3 + 3*i + j] = od->v[j][ord[i]];
323 void print_orires_log(FILE *log, t_oriresdata *od)
328 diagonalize_orires_tensors(od);
330 for (ex = 0; ex < od->nex; ex++)
332 eig = od->eig + ex*12;
333 fprintf(log, " Orientation experiment %d:\n", ex+1);
334 fprintf(log, " order parameter: %g\n", eig[0]);
335 for (i = 0; i < DIM; i++)
337 fprintf(log, " eig: %6.3f %6.3f %6.3f %6.3f\n",
338 (eig[0] != 0) ? eig[i]/eig[0] : eig[i],
347 real calc_orires_dev(const gmx_multisim_t *ms,
348 int nfa, const t_iatom forceatoms[], const t_iparams ip[],
349 const t_mdatoms *md, const rvec x[], const t_pbc *pbc,
350 t_fcdata *fcd, history_t *hist)
352 int fa, d, i, j, type, ex, nref;
353 real edt, edt_1, invn, pfac, r2, invr, corrfac, weight, wsv2, sw, dev;
355 rvec5 *Dinsl, *Dins, *Dtav, *rhs;
358 rvec *xref, *xtmp, com, r_unrot, r;
361 const real two_thr = 2.0/3.0;
367 /* This means that this is not the master node */
368 gmx_fatal(FARGS, "Orientation restraints are only supported on the master node, use less processors");
371 bTAV = (od->edt != 0);
387 od->exp_min_t_tau = hist->orire_initf*edt;
389 /* Correction factor to correct for the lack of history
392 corrfac = 1.0/(1.0 - od->exp_min_t_tau);
411 for (i = 0; i < md->nr; i++)
413 if (md->cORF[i] == 0)
415 copy_rvec(x[i], xtmp[j]);
416 mref[j] = md->massT[i];
417 for (d = 0; d < DIM; d++)
419 com[d] += mref[j]*xref[j][d];
425 svmul(1.0/mtot, com, com);
426 for (j = 0; j < nref; j++)
428 rvec_dec(xtmp[j], com);
430 /* Calculate the rotation matrix to rotate x to the reference orientation */
431 calc_fit_R(DIM, nref, mref, xref, xtmp, R);
435 for (fa = 0; fa < nfa; fa += 3)
437 type = forceatoms[fa];
440 pbc_dx_aiuc(pbc, x[forceatoms[fa+1]], x[forceatoms[fa+2]], r_unrot);
444 rvec_sub(x[forceatoms[fa+1]], x[forceatoms[fa+2]], r_unrot);
446 mvmul(R, r_unrot, r);
448 invr = gmx_invsqrt(r2);
449 /* Calculate the prefactor for the D tensor, this includes the factor 3! */
450 pfac = ip[type].orires.c*invr*invr*3;
451 for (i = 0; i < ip[type].orires.power; i++)
455 Dinsl[d][0] = pfac*(2*r[0]*r[0] + r[1]*r[1] - r2);
456 Dinsl[d][1] = pfac*(2*r[0]*r[1]);
457 Dinsl[d][2] = pfac*(2*r[0]*r[2]);
458 Dinsl[d][3] = pfac*(2*r[1]*r[1] + r[0]*r[0] - r2);
459 Dinsl[d][4] = pfac*(2*r[1]*r[2]);
463 for (i = 0; i < 5; i++)
465 Dins[d][i] = Dinsl[d][i]*invn;
474 gmx_sum_sim(5*od->nr, Dins[0], ms);
477 /* Calculate the order tensor S for each experiment via optimization */
478 for (ex = 0; ex < od->nex; ex++)
480 for (i = 0; i < 5; i++)
483 for (j = 0; j <= i; j++)
490 for (fa = 0; fa < nfa; fa += 3)
494 /* Here we update Dtav in t_fcdata using the data in history_t.
495 * Thus the results stay correct when this routine
496 * is called multiple times.
498 for (i = 0; i < 5; i++)
500 Dtav[d][i] = edt*hist->orire_Dtav[d*5+i] + edt_1*Dins[d][i];
504 type = forceatoms[fa];
505 ex = ip[type].orires.ex;
506 weight = ip[type].orires.kfac;
507 /* Calculate the vector rhs and half the matrix T for the 5 equations */
508 for (i = 0; i < 5; i++)
510 rhs[ex][i] += Dtav[d][i]*ip[type].orires.obs*weight;
511 for (j = 0; j <= i; j++)
513 T[ex][i][j] += Dtav[d][i]*Dtav[d][j]*weight;
518 /* Now we have all the data we can calculate S */
519 for (ex = 0; ex < od->nex; ex++)
521 /* Correct corrfac and copy one half of T to the other half */
522 for (i = 0; i < 5; i++)
524 rhs[ex][i] *= corrfac;
525 T[ex][i][i] *= sqr(corrfac);
526 for (j = 0; j < i; j++)
528 T[ex][i][j] *= sqr(corrfac);
529 T[ex][j][i] = T[ex][i][j];
532 m_inv_gen(T[ex], 5, T[ex]);
533 /* Calculate the orientation tensor S for this experiment */
539 for (i = 0; i < 5; i++)
541 S[ex][0][0] += 1.5*T[ex][0][i]*rhs[ex][i];
542 S[ex][0][1] += 1.5*T[ex][1][i]*rhs[ex][i];
543 S[ex][0][2] += 1.5*T[ex][2][i]*rhs[ex][i];
544 S[ex][1][1] += 1.5*T[ex][3][i]*rhs[ex][i];
545 S[ex][1][2] += 1.5*T[ex][4][i]*rhs[ex][i];
547 S[ex][1][0] = S[ex][0][1];
548 S[ex][2][0] = S[ex][0][2];
549 S[ex][2][1] = S[ex][1][2];
550 S[ex][2][2] = -S[ex][0][0] - S[ex][1][1];
557 for (fa = 0; fa < nfa; fa += 3)
559 type = forceatoms[fa];
560 ex = ip[type].orires.ex;
562 od->otav[d] = two_thr*
563 corrfac*(S[ex][0][0]*Dtav[d][0] + S[ex][0][1]*Dtav[d][1] +
564 S[ex][0][2]*Dtav[d][2] + S[ex][1][1]*Dtav[d][3] +
565 S[ex][1][2]*Dtav[d][4]);
568 od->oins[d] = two_thr*(S[ex][0][0]*Dins[d][0] + S[ex][0][1]*Dins[d][1] +
569 S[ex][0][2]*Dins[d][2] + S[ex][1][1]*Dins[d][3] +
570 S[ex][1][2]*Dins[d][4]);
574 /* When ensemble averaging is used recalculate the local orientation
575 * for output to the energy file.
577 od->oinsl[d] = two_thr*
578 (S[ex][0][0]*Dinsl[d][0] + S[ex][0][1]*Dinsl[d][1] +
579 S[ex][0][2]*Dinsl[d][2] + S[ex][1][1]*Dinsl[d][3] +
580 S[ex][1][2]*Dinsl[d][4]);
583 dev = od->otav[d] - ip[type].orires.obs;
585 wsv2 += ip[type].orires.kfac*sqr(dev);
586 sw += ip[type].orires.kfac;
590 od->rmsdev = sqrt(wsv2/sw);
592 /* Rotate the S matrices back, so we get the correct grad(tr(S D)) */
593 for (ex = 0; ex < od->nex; ex++)
595 tmmul(R, S[ex], TMP);
601 /* Approx. 120*nfa/3 flops */
604 real orires(int nfa, const t_iatom forceatoms[], const t_iparams ip[],
605 const rvec x[], rvec f[], rvec fshift[],
606 const t_pbc *pbc, const t_graph *g,
607 real gmx_unused lambda, real gmx_unused *dvdlambda,
608 const t_mdatoms gmx_unused *md, t_fcdata *fcd,
609 int gmx_unused *global_atom_index)
612 int fa, d, i, type, ex, power, ki = CENTRAL;
614 real r2, invr, invr2, fc, smooth_fc, dev, devins, pfac;
617 const t_oriresdata *od;
625 bTAV = (od->edt != 0);
630 /* Smoothly switch on the restraining when time averaging is used */
631 smooth_fc *= (1.0 - od->exp_min_t_tau);
635 for (fa = 0; fa < nfa; fa += 3)
637 type = forceatoms[fa];
638 ai = forceatoms[fa+1];
639 aj = forceatoms[fa+2];
642 ki = pbc_dx_aiuc(pbc, x[ai], x[aj], r);
646 rvec_sub(x[ai], x[aj], r);
649 invr = gmx_invsqrt(r2);
651 ex = ip[type].orires.ex;
652 power = ip[type].orires.power;
653 fc = smooth_fc*ip[type].orires.kfac;
654 dev = od->otav[d] - ip[type].orires.obs;
657 * there is no real potential when time averaging is applied
659 vtot += 0.5*fc*sqr(dev);
663 /* Calculate the force as the sqrt of tav times instantaneous */
664 devins = od->oins[d] - ip[type].orires.obs;
671 dev = sqrt(dev*devins);
679 pfac = fc*ip[type].orires.c*invr2;
680 for (i = 0; i < power; i++)
684 mvmul(od->S[ex], r, Sr);
685 for (i = 0; i < DIM; i++)
688 -pfac*dev*(4*Sr[i] - 2*(2+power)*invr2*iprod(Sr, r)*r[i]);
693 ivec_sub(SHIFT_IVEC(g, ai), SHIFT_IVEC(g, aj), dt);
697 for (i = 0; i < DIM; i++)
701 fshift[ki][i] += fij[i];
702 fshift[CENTRAL][i] -= fij[i];
710 /* Approx. 80*nfa/3 flops */
713 void update_orires_history(t_fcdata *fcd, history_t *hist)
721 /* Copy the new time averages that have been calculated
722 * in calc_orires_dev.
724 hist->orire_initf = od->exp_min_t_tau;
725 for (pair = 0; pair < od->nr; pair++)
727 for (i = 0; i < 5; i++)
729 hist->orire_Dtav[pair*5+i] = od->Dtav[pair][i];