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39 #include "mdebin_bar.h"
45 #include "gromacs/fileio/enxio.h"
46 #include "gromacs/legacyheaders/mdebin.h"
47 #include "gromacs/legacyheaders/typedefs.h"
48 #include "gromacs/utility/fatalerror.h"
49 #include "gromacs/utility/smalloc.h"
51 /* reset the delta_h list to prepare it for new values */
52 static void mde_delta_h_reset(t_mde_delta_h *dh)
58 /* initialize the delta_h list */
59 static void mde_delta_h_init(t_mde_delta_h *dh, int nbins,
60 double dx, unsigned int ndhmax,
61 int type, int derivative, int nlambda,
67 dh->derivative = derivative;
69 dh->nlambda = nlambda;
71 snew(dh->lambda, nlambda);
72 for (i = 0; i < nlambda; i++)
74 dh->lambda[i] = lambda[i];
78 snew(dh->subblock_meta_d, dh->nlambda+1);
80 dh->ndhmax = ndhmax+2;
81 for (i = 0; i < 2; i++)
86 snew(dh->dh, dh->ndhmax);
87 snew(dh->dhf, dh->ndhmax);
89 if (nbins <= 0 || dx < GMX_REAL_EPS*10)
96 /* pre-allocate the histogram */
97 dh->nhist = 2; /* energies and derivatives histogram */
100 for (i = 0; i < dh->nhist; i++)
102 snew(dh->bin[i], dh->nbins);
105 mde_delta_h_reset(dh);
108 /* Add a value to the delta_h list */
109 static void mde_delta_h_add_dh(t_mde_delta_h *dh, double delta_h)
111 if (dh->ndh >= dh->ndhmax)
113 gmx_incons("delta_h array not big enough!");
115 dh->dh[dh->ndh] = delta_h;
119 /* construct histogram with index hi */
120 static void mde_delta_h_make_hist(t_mde_delta_h *dh, int hi, gmx_bool invert)
122 double min_dh = FLT_MAX;
123 double max_dh = -FLT_MAX;
125 double max_dh_hist; /* maximum binnable dh value */
126 double min_dh_hist; /* minimum binnable dh value */
128 double f; /* energy mult. factor */
130 /* by applying a -1 scaling factor on the energies we get the same as
131 having a negative dx, but we don't need to fix the min/max values
132 beyond inverting x0 */
135 /* first find min and max */
136 for (i = 0; i < dh->ndh; i++)
138 if (f*dh->dh[i] < min_dh)
140 min_dh = f*dh->dh[i];
142 if (f*dh->dh[i] > max_dh)
144 max_dh = f*dh->dh[i];
148 /* reset the histogram */
149 for (i = 0; i < dh->nbins; i++)
155 /* The starting point of the histogram is the lowest value found:
156 that value has the highest contribution to the free energy.
158 Get this start value in number of histogram dxs from zero,
161 dh->x0[hi] = (gmx_int64_t)floor(min_dh/dx);
163 min_dh_hist = (dh->x0[hi])*dx;
164 max_dh_hist = (dh->x0[hi] + dh->nbins + 1)*dx;
166 /* and fill the histogram*/
167 for (i = 0; i < dh->ndh; i++)
171 /* Determine the bin number. If it doesn't fit into the histogram,
172 add it to the last bin.
173 We check the max_dh_int range because converting to integers
174 might lead to overflow with unpredictable results.*/
175 if ( (f*dh->dh[i] >= min_dh_hist) && (f*dh->dh[i] <= max_dh_hist ) )
177 bin = (unsigned int)( (f*dh->dh[i] - min_dh_hist)/dx );
183 /* double-check here because of possible round-off errors*/
184 if (bin >= dh->nbins)
188 if (bin > dh->maxbin[hi])
190 dh->maxbin[hi] = bin;
196 /* make sure we include a bin with 0 if we didn't use the full
197 histogram width. This can then be used as an indication that
198 all the data was binned. */
199 if (dh->maxbin[hi] < dh->nbins-1)
206 void mde_delta_h_handle_block(t_mde_delta_h *dh, t_enxblock *blk)
208 /* first check which type we should use: histogram or raw data */
213 /* We write raw data.
214 Raw data consists of 3 subblocks: an int metadata block
215 with type and derivative index, a foreign lambda block
216 and and the data itself */
217 add_subblocks_enxblock(blk, 3);
222 dh->subblock_meta_i[0] = dh->type; /* block data type */
223 dh->subblock_meta_i[1] = dh->derivative; /* derivative direction if
224 applicable (in indices
225 starting from first coord in
226 the main delta_h_coll) */
228 blk->sub[0].type = xdr_datatype_int;
229 blk->sub[0].ival = dh->subblock_meta_i;
232 for (i = 0; i < dh->nlambda; i++)
234 dh->subblock_meta_d[i] = dh->lambda[i];
236 blk->sub[1].nr = dh->nlambda;
237 blk->sub[1].type = xdr_datatype_double;
238 blk->sub[1].dval = dh->subblock_meta_d;
241 /* check if there's actual data to be written. */
247 blk->sub[2].nr = dh->ndh;
248 /* For F@H for now. */
251 blk->sub[2].type = xdr_datatype_float;
252 for (i = 0; i < dh->ndh; i++)
254 dh->dhf[i] = (float)dh->dh[i];
256 blk->sub[2].fval = dh->dhf;
258 blk->sub[2].type = xdr_datatype_double;
259 blk->sub[2].dval = dh->dh;
267 blk->sub[2].type = xdr_datatype_float;
268 blk->sub[2].fval = NULL;
270 blk->sub[2].type = xdr_datatype_double;
271 blk->sub[2].dval = NULL;
277 int nhist_written = 0;
281 /* TODO histogram metadata */
282 /* check if there's actual data to be written. */
285 gmx_bool prev_complete = FALSE;
286 /* Make the histogram(s) */
287 for (i = 0; i < dh->nhist; i++)
291 /* the first histogram is always normal, and the
292 second one is always reverse */
293 mde_delta_h_make_hist(dh, i, i == 1);
295 /* check whether this histogram contains all data: if the
296 last bin is 0, it does */
297 if (dh->bin[i][dh->nbins-1] == 0)
299 prev_complete = TRUE;
303 prev_complete = TRUE;
310 /* A histogram consists of 2, 3 or 4 subblocks:
311 the foreign lambda value + histogram spacing, the starting point,
312 and the histogram data (0, 1 or 2 blocks). */
313 add_subblocks_enxblock(blk, nhist_written+2);
316 /* subblock 1: the lambda value + the histogram spacing */
317 if (dh->nlambda == 1)
319 /* for backward compatibility */
320 dh->subblock_meta_d[0] = dh->lambda[0];
324 dh->subblock_meta_d[0] = -1;
325 for (i = 0; i < dh->nlambda; i++)
327 dh->subblock_meta_d[2+i] = dh->lambda[i];
330 dh->subblock_meta_d[1] = dh->dx;
331 blk->sub[0].nr = 2+ ((dh->nlambda > 1) ? dh->nlambda : 0);
332 blk->sub[0].type = xdr_datatype_double;
333 blk->sub[0].dval = dh->subblock_meta_d;
335 /* subblock 2: the starting point(s) as a long integer */
336 dh->subblock_meta_l[0] = nhist_written;
337 dh->subblock_meta_l[1] = dh->type; /*dh->derivative ? 1 : 0;*/
339 for (i = 0; i < nhist_written; i++)
341 dh->subblock_meta_l[k++] = dh->x0[i];
343 /* append the derivative data */
344 dh->subblock_meta_l[k++] = dh->derivative;
346 blk->sub[1].nr = nhist_written+3;
347 blk->sub[1].type = xdr_datatype_int64;
348 blk->sub[1].lval = dh->subblock_meta_l;
350 /* subblock 3 + 4 : the histogram data */
351 for (i = 0; i < nhist_written; i++)
353 blk->sub[i+2].nr = dh->maxbin[i]+1; /* it's +1 because size=index+1
355 blk->sub[i+2].type = xdr_datatype_int;
356 blk->sub[i+2].ival = dh->bin[i];
361 /* initialize the collection*/
362 void mde_delta_h_coll_init(t_mde_delta_h_coll *dhc, const t_inputrec *ir)
367 int ndhmax = ir->nstenergy/ir->nstcalcenergy;
368 t_lambda *fep = ir->fepvals;
370 dhc->temperature = ir->opts.ref_t[0]; /* only store system temperature */
371 dhc->start_time = 0.;
372 dhc->delta_time = ir->delta_t*ir->fepvals->nstdhdl;
373 dhc->start_time_set = FALSE;
375 /* this is the compatibility lambda value. If it is >=0, it is valid,
376 and there is either an old-style lambda or a slow growth simulation. */
377 dhc->start_lambda = ir->fepvals->init_lambda;
378 /* for continuous change of lambda values */
379 dhc->delta_lambda = ir->fepvals->delta_lambda*ir->fepvals->nstdhdl;
381 if (dhc->start_lambda < 0)
383 /* create the native lambda vectors */
384 dhc->lambda_index = fep->init_fep_state;
385 dhc->n_lambda_vec = 0;
386 for (i = 0; i < efptNR; i++)
388 if (fep->separate_dvdl[i])
393 snew(dhc->native_lambda_vec, dhc->n_lambda_vec);
394 snew(dhc->native_lambda_components, dhc->n_lambda_vec);
396 for (i = 0; i < efptNR; i++)
398 if (fep->separate_dvdl[i])
400 dhc->native_lambda_components[j] = i;
401 if (fep->init_fep_state >= 0 &&
402 fep->init_fep_state < fep->n_lambda)
404 dhc->native_lambda_vec[j] =
405 fep->all_lambda[i][fep->init_fep_state];
409 dhc->native_lambda_vec[j] = -1;
417 /* don't allocate the meta-data subblocks for lambda vectors */
418 dhc->native_lambda_vec = NULL;
419 dhc->n_lambda_vec = 0;
420 dhc->native_lambda_components = 0;
421 dhc->lambda_index = -1;
423 /* allocate metadata subblocks */
424 snew(dhc->subblock_d, 5 + dhc->n_lambda_vec);
425 snew(dhc->subblock_i, 1 + dhc->n_lambda_vec);
427 /* now decide which data to write out */
430 dhc->dh_expanded = NULL;
431 dhc->dh_energy = NULL;
434 /* total number of raw data point collections in the sample */
438 gmx_bool bExpanded = FALSE;
439 gmx_bool bEnergy = FALSE;
440 gmx_bool bPV = FALSE;
441 int n_lambda_components = 0;
443 /* first count the number of states */
446 if (fep->dhdl_derivatives == edhdlderivativesYES)
448 for (i = 0; i < efptNR; i++)
450 if (ir->fepvals->separate_dvdl[i])
457 /* add the lambdas */
458 dhc->nlambda = ir->fepvals->lambda_stop_n - ir->fepvals->lambda_start_n;
459 dhc->ndh += dhc->nlambda;
460 /* another compatibility check */
461 if (dhc->start_lambda < 0)
463 /* include one more for the specification of the state, by lambda or
465 if (ir->expandedvals->elmcmove > elmcmoveNO)
470 /* whether to print energies */
471 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
478 dhc->ndh += 1; /* include pressure-volume work */
483 snew(dhc->dh, dhc->ndh);
485 /* now initialize them */
486 /* the order, for now, must match that of the dhdl.xvg file because of
487 how g_energy -odh is implemented */
491 dhc->dh_expanded = dhc->dh+n;
492 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
493 ir->fepvals->dh_hist_spacing, ndhmax,
494 dhbtEXPANDED, 0, 0, NULL);
499 dhc->dh_energy = dhc->dh+n;
500 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
501 ir->fepvals->dh_hist_spacing, ndhmax,
506 n_lambda_components = 0;
507 if (fep->dhdl_derivatives == edhdlderivativesYES)
509 dhc->dh_dhdl = dhc->dh + n;
510 for (i = 0; i < efptNR; i++)
512 if (ir->fepvals->separate_dvdl[i])
514 /* we give it init_lambda for compatibility */
515 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
516 ir->fepvals->dh_hist_spacing, ndhmax,
517 dhbtDHDL, n_lambda_components, 1,
518 &(fep->init_lambda));
520 n_lambda_components++;
526 for (i = 0; i < efptNR; i++)
528 if (ir->fepvals->separate_dvdl[i])
530 n_lambda_components++; /* count the components */
535 /* add the lambdas */
536 dhc->dh_du = dhc->dh + n;
537 snew(lambda_vec, n_lambda_components);
538 for (i = ir->fepvals->lambda_start_n; i < ir->fepvals->lambda_stop_n; i++)
542 for (j = 0; j < efptNR; j++)
544 if (ir->fepvals->separate_dvdl[j])
546 lambda_vec[k++] = fep->all_lambda[j][i];
550 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
551 ir->fepvals->dh_hist_spacing, ndhmax,
552 dhbtDH, 0, n_lambda_components, lambda_vec);
558 dhc->dh_pv = dhc->dh+n;
559 mde_delta_h_init(dhc->dh+n, ir->fepvals->dh_hist_size,
560 ir->fepvals->dh_hist_spacing, ndhmax,
567 /* add a bunch of samples - note fep_state is double to allow for better data storage */
568 void mde_delta_h_coll_add_dh(t_mde_delta_h_coll *dhc,
578 if (!dhc->start_time_set)
580 dhc->start_time_set = TRUE;
581 dhc->start_time = time;
584 for (i = 0; i < dhc->ndhdl; i++)
586 mde_delta_h_add_dh(dhc->dh_dhdl+i, dhdl[i]);
588 for (i = 0; i < dhc->nlambda; i++)
590 mde_delta_h_add_dh(dhc->dh_du+i, foreign_dU[i]);
592 if (dhc->dh_pv != NULL)
594 mde_delta_h_add_dh(dhc->dh_pv, pV);
596 if (dhc->dh_energy != NULL)
598 mde_delta_h_add_dh(dhc->dh_energy, energy);
600 if (dhc->dh_expanded != NULL)
602 mde_delta_h_add_dh(dhc->dh_expanded, fep_state);
607 /* write the metadata associated with all the du blocks, and call
608 handle_block to write out all the du blocks */
609 void mde_delta_h_coll_handle_block(t_mde_delta_h_coll *dhc,
610 t_enxframe *fr, int nblock)
615 /* add one block with one subblock as the collection's own data */
617 add_blocks_enxframe(fr, nblock);
618 blk = fr->block + (nblock-1);
620 /* only allocate lambda vector component blocks if they must be written out
621 for backward compatibility */
622 if (dhc->native_lambda_components != NULL)
624 add_subblocks_enxblock(blk, 2);
628 add_subblocks_enxblock(blk, 1);
631 dhc->subblock_d[0] = dhc->temperature; /* temperature */
632 dhc->subblock_d[1] = dhc->start_time; /* time of first sample */
633 dhc->subblock_d[2] = dhc->delta_time; /* time difference between samples */
634 dhc->subblock_d[3] = dhc->start_lambda; /* old-style lambda at starttime */
635 dhc->subblock_d[4] = dhc->delta_lambda; /* lambda diff. between samples */
636 /* set the lambda vector components if they exist */
637 if (dhc->native_lambda_components != NULL)
639 for (i = 0; i < dhc->n_lambda_vec; i++)
641 dhc->subblock_d[5+i] = dhc->native_lambda_vec[i];
645 blk->sub[0].nr = 5 + dhc->n_lambda_vec;
646 blk->sub[0].type = xdr_datatype_double;
647 blk->sub[0].dval = dhc->subblock_d;
649 if (dhc->native_lambda_components != NULL)
651 dhc->subblock_i[0] = dhc->lambda_index;
652 /* set the lambda vector component IDs if they exist */
653 dhc->subblock_i[1] = dhc->n_lambda_vec;
654 for (i = 0; i < dhc->n_lambda_vec; i++)
656 dhc->subblock_i[i+2] = dhc->native_lambda_components[i];
658 blk->sub[1].nr = 2 + dhc->n_lambda_vec;
659 blk->sub[1].type = xdr_datatype_int;
660 blk->sub[1].ival = dhc->subblock_i;
663 for (i = 0; i < dhc->ndh; i++)
666 add_blocks_enxframe(fr, nblock);
667 blk = fr->block + (nblock-1);
669 mde_delta_h_handle_block(dhc->dh+i, blk);
673 /* reset the data for a new round */
674 void mde_delta_h_coll_reset(t_mde_delta_h_coll *dhc)
677 for (i = 0; i < dhc->ndh; i++)
679 if (dhc->dh[i].written)
681 /* we can now throw away the data */
682 mde_delta_h_reset(dhc->dh + i);
685 dhc->start_time_set = FALSE;
688 /* set the energyhistory variables to save state */
689 void mde_delta_h_coll_update_energyhistory(t_mde_delta_h_coll *dhc,
690 energyhistory_t *enerhist)
695 snew(enerhist->dht, 1);
696 snew(enerhist->dht->ndh, dhc->ndh);
697 snew(enerhist->dht->dh, dhc->ndh);
698 enerhist->dht->nndh = dhc->ndh;
702 if (enerhist->dht->nndh != dhc->ndh)
704 gmx_incons("energy history number of delta_h histograms != inputrec's number");
707 for (i = 0; i < dhc->ndh; i++)
709 enerhist->dht->dh[i] = dhc->dh[i].dh;
710 enerhist->dht->ndh[i] = dhc->dh[i].ndh;
712 enerhist->dht->start_time = dhc->start_time;
713 enerhist->dht->start_lambda = dhc->start_lambda;
718 /* restore the variables from an energyhistory */
719 void mde_delta_h_coll_restore_energyhistory(t_mde_delta_h_coll *dhc,
720 energyhistory_t *enerhist)
725 if (dhc && !enerhist->dht)
727 gmx_incons("No delta_h histograms in energy history");
729 if (enerhist->dht->nndh != dhc->ndh)
731 gmx_incons("energy history number of delta_h histograms != inputrec's number");
734 for (i = 0; i < enerhist->dht->nndh; i++)
736 dhc->dh[i].ndh = enerhist->dht->ndh[i];
737 for (j = 0; j < dhc->dh[i].ndh; j++)
739 dhc->dh[i].dh[j] = enerhist->dht->dh[i][j];
742 dhc->start_time = enerhist->dht->start_time;
743 if (enerhist->dht->start_lambda_set)
745 dhc->start_lambda = enerhist->dht->start_lambda;
747 if (dhc->dh[0].ndh > 0)
749 dhc->start_time_set = TRUE;
753 dhc->start_time_set = FALSE;