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39 #include "mdebin_bar.h"
48 #include "gromacs/fileio/enxio.h"
49 #include "gromacs/mdlib/energyoutput.h"
50 #include "gromacs/mdtypes/energyhistory.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/mdtypes/md_enums.h"
53 #include "gromacs/trajectory/energyframe.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/gmxassert.h"
56 #include "gromacs/utility/smalloc.h"
58 /* Number of entries in subblock_d preceding the lambda components */
59 constexpr int c_subblockDNumPreEntries = 5;
60 /* Number of entries in subblock_i preceding the lambda components */
61 constexpr int c_subblockINumPreEntries = 2;
63 /* reset the delta_h list to prepare it for new values */
64 static void mde_delta_h_reset(t_mde_delta_h* dh)
70 /* initialize the delta_h list */
71 static void mde_delta_h_init(t_mde_delta_h* dh,
83 dh->derivative = derivative;
84 dh->nlambda = nlambda;
86 snew(dh->lambda, nlambda);
87 for (i = 0; i < nlambda; i++)
90 dh->lambda[i] = lambda[i];
94 snew(dh->subblock_meta_d, dh->nlambda + 1);
96 dh->ndhmax = ndhmax + 2;
97 for (i = 0; i < 2; i++)
102 snew(dh->dh, dh->ndhmax);
103 snew(dh->dhf, dh->ndhmax);
105 if (nbins <= 0 || dx < GMX_REAL_EPS * 10)
112 /* pre-allocate the histogram */
113 dh->nhist = 2; /* energies and derivatives histogram */
116 for (i = 0; i < dh->nhist; i++)
118 snew(dh->bin[i], dh->nbins);
121 mde_delta_h_reset(dh);
124 static void done_mde_delta_h(t_mde_delta_h* dh)
127 sfree(dh->subblock_meta_d);
130 for (int i = 0; i < dh->nhist; i++)
136 /* Add a value to the delta_h list */
137 static void mde_delta_h_add_dh(t_mde_delta_h* dh, double delta_h)
139 if (dh->ndh >= dh->ndhmax)
141 gmx_incons("delta_h array not big enough!");
143 dh->dh[dh->ndh] = delta_h;
147 /* construct histogram with index hi */
148 static void mde_delta_h_make_hist(t_mde_delta_h* dh, int hi, gmx_bool invert)
150 double min_dh = FLT_MAX;
151 double max_dh = -FLT_MAX;
153 double max_dh_hist; /* maximum binnable dh value */
154 double min_dh_hist; /* minimum binnable dh value */
156 double f; /* energy mult. factor */
158 /* by applying a -1 scaling factor on the energies we get the same as
159 having a negative dx, but we don't need to fix the min/max values
160 beyond inverting x0 */
163 /* first find min and max */
164 for (i = 0; i < dh->ndh; i++)
166 if (f * dh->dh[i] < min_dh)
168 min_dh = f * dh->dh[i];
170 if (f * dh->dh[i] > max_dh)
172 max_dh = f * dh->dh[i];
176 /* reset the histogram */
177 for (i = 0; i < dh->nbins; i++)
183 /* The starting point of the histogram is the lowest value found:
184 that value has the highest contribution to the free energy.
186 Get this start value in number of histogram dxs from zero,
189 dh->x0[hi] = static_cast<int64_t>(floor(min_dh / dx));
191 min_dh_hist = (dh->x0[hi]) * dx;
192 max_dh_hist = (dh->x0[hi] + dh->nbins + 1) * dx;
194 /* and fill the histogram*/
195 for (i = 0; i < dh->ndh; i++)
199 /* Determine the bin number. If it doesn't fit into the histogram,
200 add it to the last bin.
201 We check the max_dh_int range because converting to integers
202 might lead to overflow with unpredictable results.*/
203 if ((f * dh->dh[i] >= min_dh_hist) && (f * dh->dh[i] <= max_dh_hist))
205 bin = static_cast<unsigned int>((f * dh->dh[i] - min_dh_hist) / dx);
211 /* double-check here because of possible round-off errors*/
212 if (bin >= dh->nbins)
216 if (bin > dh->maxbin[hi])
218 dh->maxbin[hi] = bin;
224 /* make sure we include a bin with 0 if we didn't use the full
225 histogram width. This can then be used as an indication that
226 all the data was binned. */
227 if (dh->maxbin[hi] < dh->nbins - 1)
234 static void mde_delta_h_handle_block(t_mde_delta_h* dh, t_enxblock* blk)
236 /* first check which type we should use: histogram or raw data */
241 /* We write raw data.
242 Raw data consists of 3 subblocks: an int metadata block
243 with type and derivative index, a foreign lambda block
244 and and the data itself */
245 add_subblocks_enxblock(blk, 3);
250 dh->subblock_meta_i[0] = dh->type; /* block data type */
251 dh->subblock_meta_i[1] = dh->derivative; /* derivative direction if
252 applicable (in indices
253 starting from first coord in
254 the main delta_h_coll) */
256 blk->sub[0].type = xdr_datatype_int;
257 blk->sub[0].ival = dh->subblock_meta_i;
260 for (i = 0; i < dh->nlambda; i++)
262 dh->subblock_meta_d[i] = dh->lambda[i];
264 blk->sub[1].nr = dh->nlambda;
265 blk->sub[1].type = xdr_datatype_double;
266 blk->sub[1].dval = dh->subblock_meta_d;
269 /* check if there's actual data to be written. */
275 blk->sub[2].nr = dh->ndh;
276 /* Michael commented in 2012 that this use of explicit
277 xdr_datatype_float was good for F@H for now.
278 Apparently it's still good enough. */
279 blk->sub[2].type = xdr_datatype_float;
280 for (i = 0; i < dh->ndh; i++)
282 dh->dhf[i] = static_cast<float>(dh->dh[i]);
284 blk->sub[2].fval = dh->dhf;
290 blk->sub[2].type = xdr_datatype_float;
291 blk->sub[2].fval = nullptr;
296 int nhist_written = 0;
300 /* TODO histogram metadata */
301 /* check if there's actual data to be written. */
304 gmx_bool prev_complete = FALSE;
305 /* Make the histogram(s) */
306 for (i = 0; i < dh->nhist; i++)
310 /* the first histogram is always normal, and the
311 second one is always reverse */
312 mde_delta_h_make_hist(dh, i, i == 1);
314 /* check whether this histogram contains all data: if the
315 last bin is 0, it does */
316 if (dh->bin[i][dh->nbins - 1] == 0)
318 prev_complete = TRUE;
322 prev_complete = TRUE;
329 /* A histogram consists of 2, 3 or 4 subblocks:
330 the foreign lambda value + histogram spacing, the starting point,
331 and the histogram data (0, 1 or 2 blocks). */
332 add_subblocks_enxblock(blk, nhist_written + 2);
335 /* subblock 1: the lambda value + the histogram spacing */
336 if (dh->nlambda == 1)
338 /* for backward compatibility */
339 dh->subblock_meta_d[0] = dh->lambda[0];
343 dh->subblock_meta_d[0] = -1;
344 for (i = 0; i < dh->nlambda; i++)
346 dh->subblock_meta_d[2 + i] = dh->lambda[i];
349 dh->subblock_meta_d[1] = dh->dx;
350 blk->sub[0].nr = 2 + ((dh->nlambda > 1) ? dh->nlambda : 0);
351 blk->sub[0].type = xdr_datatype_double;
352 blk->sub[0].dval = dh->subblock_meta_d;
354 /* subblock 2: the starting point(s) as a long integer */
355 dh->subblock_meta_l[0] = nhist_written;
356 dh->subblock_meta_l[1] = dh->type; /*dh->derivative ? 1 : 0;*/
358 for (i = 0; i < nhist_written; i++)
360 dh->subblock_meta_l[k++] = dh->x0[i];
362 /* append the derivative data */
363 dh->subblock_meta_l[k++] = dh->derivative;
365 blk->sub[1].nr = nhist_written + 3;
366 blk->sub[1].type = xdr_datatype_int64;
367 blk->sub[1].lval = dh->subblock_meta_l;
369 /* subblock 3 + 4 : the histogram data */
370 for (i = 0; i < nhist_written; i++)
372 blk->sub[i + 2].nr = dh->maxbin[i] + 1; /* it's +1 because size=index+1
374 blk->sub[i + 2].type = xdr_datatype_int;
375 blk->sub[i + 2].ival = dh->bin[i];
380 /* initialize the collection*/
381 void mde_delta_h_coll_init(t_mde_delta_h_coll* dhc, const t_inputrec* ir)
385 int ndhmax = ir->nstenergy / ir->nstcalcenergy;
386 t_lambda* fep = ir->fepvals;
388 dhc->temperature = ir->opts.ref_t[0]; /* only store system temperature */
389 dhc->start_time = 0.;
390 dhc->delta_time = ir->delta_t * ir->fepvals->nstdhdl;
391 dhc->start_time_set = FALSE;
393 /* this is the compatibility lambda value. If it is >=0, it is valid,
394 and there is either an old-style lambda or a slow growth simulation. */
395 dhc->start_lambda = ir->fepvals->init_lambda;
396 /* for continuous change of lambda values */
397 dhc->delta_lambda = ir->fepvals->delta_lambda * ir->fepvals->nstdhdl;
399 if (dhc->start_lambda < 0)
401 /* create the native lambda vectors */
402 dhc->lambda_index = fep->init_fep_state;
403 dhc->n_lambda_vec = 0;
404 for (i = 0; i < efptNR; i++)
406 if (fep->separate_dvdl[i])
411 snew(dhc->native_lambda_vec, dhc->n_lambda_vec);
412 snew(dhc->native_lambda_components, dhc->n_lambda_vec);
414 for (i = 0; i < efptNR; i++)
416 if (fep->separate_dvdl[i])
418 dhc->native_lambda_components[j] = i;
419 if (fep->init_fep_state >= 0 && fep->init_fep_state < fep->n_lambda)
421 dhc->native_lambda_vec[j] = fep->all_lambda[i][fep->init_fep_state];
425 dhc->native_lambda_vec[j] = -1;
433 /* don't allocate the meta-data subblocks for lambda vectors */
434 dhc->native_lambda_vec = nullptr;
435 dhc->n_lambda_vec = 0;
436 dhc->native_lambda_components = nullptr;
437 dhc->lambda_index = -1;
439 /* allocate metadata subblocks */
440 snew(dhc->subblock_d, c_subblockDNumPreEntries + dhc->n_lambda_vec);
441 snew(dhc->subblock_i, c_subblockINumPreEntries + dhc->n_lambda_vec);
443 /* now decide which data to write out */
446 dhc->dh_expanded = nullptr;
447 dhc->dh_energy = nullptr;
448 dhc->dh_pv = nullptr;
450 /* total number of raw data point collections in the sample */
454 gmx_bool bExpanded = FALSE;
455 gmx_bool bEnergy = FALSE;
456 gmx_bool bPV = FALSE;
457 int n_lambda_components = 0;
459 /* first count the number of states */
462 if (fep->dhdl_derivatives == edhdlderivativesYES)
464 for (i = 0; i < efptNR; i++)
466 if (ir->fepvals->separate_dvdl[i])
473 /* add the lambdas */
474 dhc->nlambda = ir->fepvals->lambda_stop_n - ir->fepvals->lambda_start_n;
475 dhc->ndh += dhc->nlambda;
476 /* another compatibility check */
477 if (dhc->start_lambda < 0)
479 /* include one more for the specification of the state, by lambda or
481 if (ir->expandedvals->elmcmove > elmcmoveNO)
486 /* whether to print energies */
487 if (ir->fepvals->edHdLPrintEnergy != edHdLPrintEnergyNO)
494 dhc->ndh += 1; /* include pressure-volume work */
499 snew(dhc->dh, dhc->ndh);
501 /* now initialize them */
502 /* the order, for now, must match that of the dhdl.xvg file because of
503 how g_energy -odh is implemented */
507 dhc->dh_expanded = dhc->dh + n;
508 mde_delta_h_init(dhc->dh + n, ir->fepvals->dh_hist_size, ir->fepvals->dh_hist_spacing,
509 ndhmax, dhbtEXPANDED, 0, 0, nullptr);
514 dhc->dh_energy = dhc->dh + n;
515 mde_delta_h_init(dhc->dh + n, ir->fepvals->dh_hist_size, ir->fepvals->dh_hist_spacing,
516 ndhmax, dhbtEN, 0, 0, nullptr);
520 n_lambda_components = 0;
521 if (fep->dhdl_derivatives == edhdlderivativesYES)
523 dhc->dh_dhdl = dhc->dh + n;
524 for (i = 0; i < efptNR; i++)
526 if (ir->fepvals->separate_dvdl[i])
528 /* we give it init_lambda for compatibility */
529 mde_delta_h_init(dhc->dh + n, ir->fepvals->dh_hist_size, ir->fepvals->dh_hist_spacing,
530 ndhmax, dhbtDHDL, n_lambda_components, 1, &(fep->init_lambda));
532 n_lambda_components++;
538 for (i = 0; i < efptNR; i++)
540 if (ir->fepvals->separate_dvdl[i])
542 n_lambda_components++; /* count the components */
546 /* add the lambdas */
547 dhc->dh_du = dhc->dh + n;
548 snew(lambda_vec, n_lambda_components);
549 for (i = ir->fepvals->lambda_start_n; i < ir->fepvals->lambda_stop_n; i++)
553 for (j = 0; j < efptNR; j++)
555 if (ir->fepvals->separate_dvdl[j])
557 lambda_vec[k++] = fep->all_lambda[j][i];
561 mde_delta_h_init(dhc->dh + n, ir->fepvals->dh_hist_size, ir->fepvals->dh_hist_spacing,
562 ndhmax, dhbtDH, 0, n_lambda_components, lambda_vec);
568 dhc->dh_pv = dhc->dh + n;
569 mde_delta_h_init(dhc->dh + n, ir->fepvals->dh_hist_size, ir->fepvals->dh_hist_spacing,
570 ndhmax, dhbtPV, 0, 0, nullptr);
576 void done_mde_delta_h_coll(t_mde_delta_h_coll* dhc)
582 sfree(dhc->native_lambda_vec);
583 sfree(dhc->native_lambda_components);
584 sfree(dhc->subblock_d);
585 sfree(dhc->subblock_i);
586 for (int i = 0; i < dhc->ndh; ++i)
588 done_mde_delta_h(&dhc->dh[i]);
594 /* add a bunch of samples - note fep_state is double to allow for better data storage */
595 void mde_delta_h_coll_add_dh(t_mde_delta_h_coll* dhc,
605 if (!dhc->start_time_set)
607 dhc->start_time_set = TRUE;
608 dhc->start_time = time;
611 for (i = 0; i < dhc->ndhdl; i++)
613 mde_delta_h_add_dh(dhc->dh_dhdl + i, dhdl[i]);
615 for (i = 0; i < dhc->nlambda; i++)
617 mde_delta_h_add_dh(dhc->dh_du + i, foreign_dU[i]);
619 if (dhc->dh_pv != nullptr)
621 mde_delta_h_add_dh(dhc->dh_pv, pV);
623 if (dhc->dh_energy != nullptr)
625 mde_delta_h_add_dh(dhc->dh_energy, energy);
627 if (dhc->dh_expanded != nullptr)
629 mde_delta_h_add_dh(dhc->dh_expanded, fep_state);
633 /* write the metadata associated with all the du blocks, and call
634 handle_block to write out all the du blocks */
635 void mde_delta_h_coll_handle_block(t_mde_delta_h_coll* dhc, t_enxframe* fr, int nblock)
640 /* add one block with one subblock as the collection's own data */
642 add_blocks_enxframe(fr, nblock);
643 blk = fr->block + (nblock - 1);
645 /* only allocate lambda vector component blocks if they must be written out
646 for backward compatibility */
647 if (dhc->native_lambda_components != nullptr)
649 add_subblocks_enxblock(blk, 2);
653 add_subblocks_enxblock(blk, 1);
656 dhc->subblock_d[0] = dhc->temperature; /* temperature */
657 dhc->subblock_d[1] = dhc->start_time; /* time of first sample */
658 dhc->subblock_d[2] = dhc->delta_time; /* time difference between samples */
659 dhc->subblock_d[3] = dhc->start_lambda; /* old-style lambda at starttime */
660 dhc->subblock_d[4] = dhc->delta_lambda; /* lambda diff. between samples */
661 /* set the lambda vector components if they exist */
662 if (dhc->native_lambda_components != nullptr)
664 for (i = 0; i < dhc->n_lambda_vec; i++)
666 dhc->subblock_d[c_subblockDNumPreEntries + i] = dhc->native_lambda_vec[i];
670 blk->sub[0].nr = c_subblockDNumPreEntries + dhc->n_lambda_vec;
671 blk->sub[0].type = xdr_datatype_double;
672 blk->sub[0].dval = dhc->subblock_d;
674 if (dhc->native_lambda_components != nullptr)
676 dhc->subblock_i[0] = dhc->lambda_index;
677 /* set the lambda vector component IDs if they exist */
678 dhc->subblock_i[1] = dhc->n_lambda_vec;
679 for (i = 0; i < dhc->n_lambda_vec; i++)
681 dhc->subblock_i[c_subblockINumPreEntries + i] = dhc->native_lambda_components[i];
683 blk->sub[1].nr = c_subblockINumPreEntries + dhc->n_lambda_vec;
684 blk->sub[1].type = xdr_datatype_int;
685 blk->sub[1].ival = dhc->subblock_i;
688 for (i = 0; i < dhc->ndh; i++)
691 add_blocks_enxframe(fr, nblock);
692 blk = fr->block + (nblock - 1);
694 mde_delta_h_handle_block(dhc->dh + i, blk);
698 /* reset the data for a new round */
699 void mde_delta_h_coll_reset(t_mde_delta_h_coll* dhc)
702 for (i = 0; i < dhc->ndh; i++)
704 if (dhc->dh[i].written)
706 /* we can now throw away the data */
707 mde_delta_h_reset(dhc->dh + i);
710 dhc->start_time_set = FALSE;
713 /* set the energyhistory variables to save state */
714 void mde_delta_h_coll_update_energyhistory(const t_mde_delta_h_coll* dhc, energyhistory_t* enerhist)
716 if (enerhist->deltaHForeignLambdas == nullptr)
718 enerhist->deltaHForeignLambdas = std::make_unique<delta_h_history_t>();
719 enerhist->deltaHForeignLambdas->dh.resize(dhc->ndh);
722 delta_h_history_t* const deltaH = enerhist->deltaHForeignLambdas.get();
725 deltaH->dh.size() == static_cast<size_t>(dhc->ndh),
726 "energy history number of delta_h histograms should match inputrec's number");
728 for (int i = 0; i < dhc->ndh; i++)
730 std::vector<real>& dh = deltaH->dh[i];
731 dh.resize(dhc->dh[i].ndh);
732 std::copy(dh.begin(), dh.end(), dhc->dh[i].dh);
734 deltaH->start_time = dhc->start_time;
735 deltaH->start_lambda = dhc->start_lambda;
739 /* restore the variables from an energyhistory */
740 void mde_delta_h_coll_restore_energyhistory(t_mde_delta_h_coll* dhc, const delta_h_history_t* deltaH)
742 GMX_RELEASE_ASSERT(dhc, "Should have delta_h histograms");
743 GMX_RELEASE_ASSERT(deltaH, "Should have delta_h histograms in energy history");
745 deltaH->dh.size() == static_cast<size_t>(dhc->ndh),
746 "energy history number of delta_h histograms should match inputrec's number");
748 for (gmx::index i = 0; i < gmx::ssize(deltaH->dh); i++)
750 dhc->dh[i].ndh = deltaH->dh[i].size();
751 for (unsigned int j = 0; j < dhc->dh[i].ndh; j++)
753 dhc->dh[i].dh[j] = deltaH->dh[i][j];
756 dhc->start_time = deltaH->start_time;
757 if (deltaH->start_lambda_set)
759 dhc->start_lambda = deltaH->start_lambda;
761 if (dhc->dh[0].ndh > 0)
763 dhc->start_time_set = TRUE;
767 dhc->start_time_set = FALSE;