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38 /* This file is completely threadsafe - keep it that way! */
51 #include "gmx_fatal.h"
56 #include "mtop_util.h"
58 void init_disres(FILE *fplog,const gmx_mtop_t *mtop,
59 t_inputrec *ir,const t_commrec *cr,gmx_bool bPartDecomp,
60 t_fcdata *fcd,t_state *state, gmx_bool bIsREMD)
62 int fa,nmol,i,npair,np;
66 gmx_mtop_ilistloop_t iloop;
72 if (gmx_mtop_ftype_count(mtop,F_DISRES) == 0)
81 fprintf(fplog,"Initializing the distance restraints\n");
85 if (ir->eDisre == edrEnsemble)
87 gmx_fatal(FARGS,"Sorry, distance restraints with ensemble averaging over multiple molecules in one system are not functional in this version of GROMACS");
90 dd->dr_weighting = ir->eDisreWeighting;
91 dd->dr_fc = ir->dr_fc;
92 if (EI_DYNAMICS(ir->eI))
94 dd->dr_tau = ir->dr_tau;
100 if (dd->dr_tau == 0.0)
102 dd->dr_bMixed = FALSE;
107 dd->dr_bMixed = ir->bDisreMixed;
108 dd->ETerm = exp(-(ir->delta_t/ir->dr_tau));
110 dd->ETerm1 = 1.0 - dd->ETerm;
112 ip = mtop->ffparams.iparams;
116 iloop = gmx_mtop_ilistloop_init(mtop);
117 while (gmx_mtop_ilistloop_next(iloop,&il,&nmol)) {
119 for(fa=0; fa<il[F_DISRES].nr; fa+=3)
122 npair = mtop->ffparams.iparams[il[F_DISRES].iatoms[fa]].disres.npair;
125 dd->nres += (ir->eDisre==edrEnsemble ? 1 : nmol)*npair;
126 dd->npair += nmol*npair;
132 if (cr && PAR(cr) && !bPartDecomp)
134 /* Temporary check, will be removed when disre is implemented with DD */
135 const char *notestr="NOTE: atoms involved in distance restraints should be within the longest cut-off distance, if this is not the case mdrun generates a fatal error, in that case use particle decomposition (mdrun option -pd)";
138 fprintf(stderr,"\n%s\n\n",notestr);
140 fprintf(fplog,"%s\n",notestr);
142 if (dd->dr_tau != 0 || ir->eDisre == edrEnsemble || cr->ms != NULL ||
143 dd->nres != dd->npair)
145 gmx_fatal(FARGS,"Time or ensemble averaged or multiple pair distance restraints do not work (yet) with domain decomposition, use particle decomposition (mdrun option -pd)");
147 if (ir->nstdisreout != 0)
151 fprintf(fplog,"\nWARNING: Can not write distance restraint data to energy file with domain decomposition\n\n");
155 fprintf(stderr,"\nWARNING: Can not write distance restraint data to energy file with domain decomposition\n");
161 snew(dd->rt,dd->npair);
163 if (dd->dr_tau != 0.0)
166 /* Set the "history lack" factor to 1 */
167 state->flags |= (1<<estDISRE_INITF);
168 hist->disre_initf = 1.0;
169 /* Allocate space for the r^-3 time averages */
170 state->flags |= (1<<estDISRE_RM3TAV);
171 hist->ndisrepairs = dd->npair;
172 snew(hist->disre_rm3tav,hist->ndisrepairs);
174 /* Allocate space for a copy of rm3tav,
175 * so we can call do_force without modifying the state.
177 snew(dd->rm3tav,dd->npair);
179 /* Allocate Rt_6 and Rtav_6 consecutively in memory so they can be
180 * averaged over the processors in one call (in calc_disre_R_6)
182 snew(dd->Rt_6,2*dd->nres);
183 dd->Rtav_6 = &(dd->Rt_6[dd->nres]);
185 ptr = getenv("GMX_DISRE_ENSEMBLE_SIZE");
186 if (cr && cr->ms != NULL && ptr != NULL && !bIsREMD)
190 sscanf(ptr,"%d",&dd->nsystems);
193 fprintf(fplog,"Found GMX_DISRE_ENSEMBLE_SIZE set to %d systems per ensemble\n",dd->nsystems);
195 /* This check is only valid on MASTER(cr), so probably
196 * ensemble-averaged distance restraints are broken on more
197 * than one processor per simulation system. */
200 check_multi_int(fplog,cr->ms,dd->nsystems,
201 "the number of systems per ensemble",
204 gmx_bcast_sim(sizeof(int), &dd->nsystems, cr);
206 /* We use to allow any value of nsystems which was a divisor
207 * of ms->nsim. But this required an extra communicator which
208 * was stored in t_fcdata. This pulled in mpi.h in nearly all C files.
210 if (!(cr->ms->nsim == 1 || cr->ms->nsim == dd->nsystems))
212 gmx_fatal(FARGS,"GMX_DISRE_ENSEMBLE_SIZE (%d) is not equal to 1 or the number of systems (option -multi) %d",dd->nsystems,cr->ms->nsim);
216 fprintf(fplog,"Our ensemble consists of systems:");
217 for(i=0; i<dd->nsystems; i++)
220 (cr->ms->sim/dd->nsystems)*dd->nsystems+i);
224 snew(dd->Rtl_6,dd->nres);
230 dd->Rtl_6 = dd->Rt_6;
236 fprintf(fplog,"There are %d distance restraints involving %d atom pairs\n",dd->nres,dd->npair);
238 /* Have to avoid g_disre de-referencing cr blindly, mdrun not
239 * doing consistency checks for ensemble-averaged distance
240 * restraints when that's not happening, and only doing those
241 * checks from appropriate processes (since check_multi_int is
242 * too broken to check whether the communication will
244 if (cr && cr->ms && dd->nsystems > 1 && MASTER(cr))
246 check_multi_int(fplog,cr->ms,fcd->disres.nres,
247 "the number of distance restraints",
250 please_cite(fplog,"Tropp80a");
251 please_cite(fplog,"Torda89a");
255 void calc_disres_R_6(const gmx_multisim_t *ms,
256 int nfa,const t_iatom forceatoms[],const t_iparams ip[],
257 const rvec x[],const t_pbc *pbc,
258 t_fcdata *fcd,history_t *hist)
261 int fa,res,i,pair,ki,kj,m;
264 real *rt,*rm3tav,*Rtl_6,*Rt_6,*Rtav_6;
268 real ETerm,ETerm1,cf1=0,cf2=0,invn=0;
272 bTav = (dd->dr_tau != 0);
283 /* scaling factor to smoothly turn on the restraint forces *
284 * when using time averaging */
285 dd->exp_min_t_tau = hist->disre_initf*ETerm;
287 cf1 = dd->exp_min_t_tau;
288 cf2 = 1.0/(1.0 - dd->exp_min_t_tau);
291 if (dd->nsystems > 1)
293 invn = 1.0/dd->nsystems;
296 /* 'loop' over all atom pairs (pair_nr=fa/3) involved in restraints, *
297 * the total number of atoms pairs is nfa/3 */
302 type = forceatoms[fa];
303 npair = ip[type].disres.npair;
308 /* Loop over the atom pairs of 'this' restraint */
310 while (fa < nfa && np < npair)
313 ai = forceatoms[fa+1];
314 aj = forceatoms[fa+2];
318 pbc_dx_aiuc(pbc,x[ai],x[aj],dx);
322 rvec_sub(x[ai],x[aj],dx);
325 rt_1 = gmx_invsqrt(rt2);
326 rt_3 = rt_1*rt_1*rt_1;
328 rt[pair] = sqrt(rt2);
331 /* Here we update rm3tav in t_fcdata using the data
333 * Thus the results stay correct when this routine
334 * is called multiple times.
336 rm3tav[pair] = cf2*((ETerm - cf1)*hist->disre_rm3tav[pair] +
344 Rt_6[res] += rt_3*rt_3;
345 Rtav_6[res] += rm3tav[pair]*rm3tav[pair];
350 if (dd->nsystems > 1)
352 Rtl_6[res] = Rt_6[res];
361 if (dd->nsystems > 1)
363 gmx_sum_sim(2*dd->nres,Rt_6,ms);
368 real ta_disres(int nfa,const t_iatom forceatoms[],const t_iparams ip[],
369 const rvec x[],rvec f[],rvec fshift[],
370 const t_pbc *pbc,const t_graph *g,
371 real lambda,real *dvdlambda,
372 const t_mdatoms *md,t_fcdata *fcd,
373 int *global_atom_index)
375 const real sixth=1.0/6.0;
376 const real seven_three=7.0/3.0;
379 int fa,res,npair,p,pair,ki=CENTRAL,m;
383 real smooth_fc,Rt,Rtav,rt2,*Rtl_6,*Rt_6,*Rtav_6;
384 real k0,f_scal=0,fmax_scal,fk_scal,fij;
385 real tav_viol,instant_viol,mixed_viol,violtot,vtot;
386 real tav_viol_Rtav7,instant_viol_Rtav7;
388 gmx_bool bConservative,bMixed,bViolation;
395 dr_weighting = dd->dr_weighting;
396 dr_bMixed = dd->dr_bMixed;
401 tav_viol=instant_viol=mixed_viol=tav_viol_Rtav7=instant_viol_Rtav7=0;
403 smooth_fc = dd->dr_fc;
406 /* scaling factor to smoothly turn on the restraint forces *
407 * when using time averaging */
408 smooth_fc *= (1.0 - dd->exp_min_t_tau);
414 /* 'loop' over all atom pairs (pair_nr=fa/3) involved in restraints, *
415 * the total number of atoms pairs is nfa/3 */
420 type = forceatoms[fa];
421 /* Take action depending on restraint, calculate scalar force */
422 npair = ip[type].disres.npair;
423 up1 = ip[type].disres.up1;
424 up2 = ip[type].disres.up2;
425 low = ip[type].disres.low;
426 k0 = smooth_fc*ip[type].disres.kfac;
428 /* save some flops when there is only one pair */
429 if (ip[type].disres.type != 2)
431 bConservative = (dr_weighting == edrwConservative) && (npair > 1);
433 Rt = pow(Rt_6[res],-sixth);
434 Rtav = pow(Rtav_6[res],-sixth);
438 /* When rtype=2 use instantaneous not ensemble avereged distance */
439 bConservative = (npair > 1);
441 Rt = pow(Rtl_6[res],-sixth);
448 tav_viol = Rtav - up1;
453 tav_viol = Rtav - low;
463 * there is no real potential when time averaging is applied
465 vtot += 0.5*k0*sqr(tav_viol);
468 printf("vtot is inf: %f\n",vtot);
472 f_scal = -k0*tav_viol;
473 violtot += fabs(tav_viol);
481 instant_viol = Rt - up1;
492 instant_viol = Rt - low;
505 mixed_viol = sqrt(tav_viol*instant_viol);
506 f_scal = -k0*mixed_viol;
507 violtot += mixed_viol;
514 fmax_scal = -k0*(up2-up1);
515 /* Correct the force for the number of restraints */
518 f_scal = max(f_scal,fmax_scal);
521 f_scal *= Rtav/Rtav_6[res];
525 f_scal /= 2*mixed_viol;
526 tav_viol_Rtav7 = tav_viol*Rtav/Rtav_6[res];
527 instant_viol_Rtav7 = instant_viol*Rt/Rt_6[res];
532 f_scal /= (real)npair;
533 f_scal = max(f_scal,fmax_scal);
536 /* Exert the force ... */
538 /* Loop over the atom pairs of 'this' restraint */
539 for(p=0; p<npair; p++)
542 ai = forceatoms[fa+1];
543 aj = forceatoms[fa+2];
547 ki = pbc_dx_aiuc(pbc,x[ai],x[aj],dx);
551 rvec_sub(x[ai],x[aj],dx);
555 weight_rt_1 = gmx_invsqrt(rt2);
561 weight_rt_1 *= pow(dd->rm3tav[pair],seven_three);
565 weight_rt_1 *= tav_viol_Rtav7*pow(dd->rm3tav[pair],seven_three)+
566 instant_viol_Rtav7*pow(dd->rt[pair],-7);
570 fk_scal = f_scal*weight_rt_1;
574 ivec_sub(SHIFT_IVEC(g,ai),SHIFT_IVEC(g,aj),dt);
584 fshift[ki][m] += fij;
585 fshift[CENTRAL][m] -= fij;
592 /* No violation so force and potential contributions */
598 dd->sumviol = violtot;
604 void update_disres_history(t_fcdata *fcd,history_t *hist)
612 /* Copy the new time averages that have been calculated
613 * in calc_disres_R_6.
615 hist->disre_initf = dd->exp_min_t_tau;
616 for(pair=0; pair<dd->npair; pair++)
618 hist->disre_rm3tav[pair] = dd->rm3tav[pair];